LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.22619 4.22619 4.22619 Created orthogonal box = (0 0 0) to (5.176 2.98837 141.519) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.90133 5.97673 7.31997 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 = 18 ghost atom cutoff = 18 binsize = 9, bins = 1 1 16 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) = 5.061 | 5.061 | 5.061 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -3.0054492 -3.0054492 195.13269 -15.669565 -15.669565 616.73719 -3.0054492 0 100 -3.0510893 -3.0510893 -2.5857074 -5.0437295 -5.7331762 3.0197836 -3.0510893 0 200 -3.051515 -3.051515 -1.9806066 2.9543339 -0.53177886 -8.364375 -3.051515 0 300 -3.0515508 -3.0515508 0.60323654 0.45238922 1.0280186 0.32930175 -3.0515508 0 400 -3.0515662 -3.0515662 -0.54620296 -0.77228839 -0.68227805 -0.18404244 -3.0515662 0 500 -3.0515667 -3.0515667 0.0036326565 0.0088330797 -0.0025867299 0.0046516196 -3.0515667 0 600 -3.0515667 -3.0515667 -0.010600087 0.026007768 -0.017611474 -0.040196553 -3.0515667 0 700 -3.0521242 -3.0521242 -14.163409 -12.088654 -23.826653 -6.5749193 -3.0521242 0 800 -3.0587422 -3.0587422 -0.44672155 19.475837 -21.512616 0.69661441 -3.0587422 0 900 -3.0612168 -3.0612168 -3.6018994 -4.7628787 -4.8447735 -1.1980459 -3.0612168 0 1000 -3.0615824 -3.0615824 -2.1528211 -1.0772358 -6.4529523 1.0717249 -3.0615824 0 1100 -3.0621482 -3.0621482 -0.57173705 -3.3560571 -1.3103719 2.9512179 -3.0621482 0 1200 -3.0623372 -3.0623372 2.4511009 0.2100598 5.7322494 1.4109935 -3.0623372 0 1300 -3.062477 -3.062477 0.22845657 -0.20001173 0.56357309 0.32180835 -3.062477 0 1400 -3.0625271 -3.0625271 -3.200387 -3.4663401 -3.2084429 -2.9263781 -3.0625271 0 1500 -3.0625843 -3.0625843 0.12246075 -0.068856016 0.18507363 0.25116464 -3.0625843 0 1600 -3.0625894 -3.0625894 0.36652203 0.77550918 -0.19233642 0.51639334 -3.0625894 0 1700 -3.0625955 -3.0625955 0.1352946 0.189246 0.16443155 0.052206253 -3.0625955 0 1800 -3.0625979 -3.0625979 -0.056398117 -0.14019408 -0.00022458359 -0.028775691 -3.0625979 0 1900 -3.0626003 -3.0626003 0.0096034683 -0.079231159 0.18557581 -0.077534243 -3.0626003 0 2000 -3.0626008 -3.0626008 0.061402196 -0.10420517 -0.04663387 0.33504563 -3.0626008 0 2100 -3.0626012 -3.0626012 -0.0071388002 -0.053187479 0.090051977 -0.058280898 -3.0626012 0 2200 -3.0626014 -3.0626014 0.03684359 -0.033169976 0.0080422606 0.13565849 -3.0626014 0 2300 -3.0626014 -3.0626014 -0.078226802 -0.1459487 -0.13586581 0.047134097 -3.0626014 0 2400 -3.0626015 -3.0626015 -0.092678337 -0.068240204 -0.066976074 -0.14281873 -3.0626015 0 2500 -3.0626015 -3.0626015 0.061229271 0.10377683 -0.011730086 0.091641069 -3.0626015 0 2600 -3.0626016 -3.0626016 -0.014125392 -0.0068310299 -0.022651447 -0.012893699 -3.0626016 0 2700 -3.0626016 -3.0626016 -0.023346682 0.026631372 -0.058838235 -0.037833184 -3.0626016 0 2800 -3.0626016 -3.0626016 -0.0020808 -0.003124315 -0.00019723182 -0.0029208532 -3.0626016 0 2900 -3.0626016 -3.0626016 -0.001746001 -0.00013442469 -0.0039486126 -0.0011549658 -3.0626016 0 3000 -3.0626016 -3.0626016 0.00092926545 0.0025960876 -0.00065069296 0.00084240175 -3.0626016 0 3100 -3.0626016 -3.0626016 0.0014337888 0.00022357572 0.0022589055 0.0018188853 -3.0626016 0 3164 -3.0626016 -3.0626016 -2.0997319e-05 4.4015918e-06 -4.0983318e-05 -2.641023e-05 -3.0626016 0 Loop time of 169.106 on 1 procs for 3164 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.00544918107 -3.06260159554 -3.06260159554 Force two-norm initial, final = 0.911137 7.23462e-07 Force max component initial, final = 0.842624 1.36397e-07 Final line search alpha, max atom move = 0.5 6.81987e-08 Iterations, force evaluations = 3164 6295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.16 | 164.16 | 164.16 | 0.0 | 97.08 Neigh | 1.1899 | 1.1899 | 1.1899 | 0.0 | 0.70 Comm | 0.97685 | 0.97685 | 0.97685 | 0.0 | 0.58 Output | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.777 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147442 ave 147442 max 147442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147442 Ave neighs/atom = 1271.05 Neighbor list builds = 232 Dangerous builds = 137 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3164 -3.0050522 -3.0050522 194.44325 40.644289 -70.137421 612.82289 -3.0050522 0 3200 -3.0491212 -3.0491212 -32.167729 -39.407704 -51.2549 -5.8405837 -3.0491212 0 3300 -3.0504701 -3.0504701 -1.6651402 -2.7152472 0.10465582 -2.3848291 -3.0504701 0 3400 -3.0505544 -3.0505544 -0.72218999 -1.8688173 -1.6232809 1.3255282 -3.0505544 0 3500 -3.0505926 -3.0505926 -0.74077238 -1.6677517 -1.7748509 1.2202854 -3.0505926 0 3600 -3.0546317 -3.0546317 -16.890756 -36.034152 -33.482265 18.844147 -3.0546317 0 3700 -3.0579452 -3.0579452 -16.999714 -14.240586 -15.269945 -21.488611 -3.0579452 0 3800 -3.0591207 -3.0591207 -3.1641773 -4.3990755 -3.6593286 -1.4341278 -3.0591207 0 3900 -3.0594972 -3.0594972 -6.786009 -10.606579 -4.2532053 -5.4982425 -3.0594972 0 4000 -3.0597297 -3.0597297 -1.9149152 -2.1346074 -1.8624037 -1.7477346 -3.0597297 0 4100 -3.059838 -3.059838 0.071524362 0.24806483 -0.55688646 0.52339471 -3.059838 0 4200 -3.059869 -3.059869 -0.71292786 2.0349118 -1.4591158 -2.7145796 -3.059869 0 4300 -3.0598874 -3.0598874 0.47428214 0.042209266 0.048120523 1.3325166 -3.0598874 0 4400 -3.0598977 -3.0598977 -0.34390469 -0.6332349 -0.05585752 -0.34262166 -3.0598977 0 4500 -3.0599014 -3.0599014 -0.16908917 -0.018122666 0.16734948 -0.65649432 -3.0599014 0 4600 -3.0599018 -3.0599018 0.03892073 -0.067605572 -0.014366153 0.19873392 -3.0599018 0 4700 -3.059902 -3.059902 0.038195193 0.10733844 0.016531363 -0.0092842243 -3.059902 0 4800 -3.059902 -3.059902 -0.0083736514 -0.028188146 -0.0064898624 0.0095570545 -3.059902 0 4900 -3.0599021 -3.0599021 0.018912668 0.017208029 0.038359221 0.0011707534 -3.0599021 0 5000 -3.0599021 -3.0599021 -0.0014703047 0.009620564 -0.016596053 0.0025645745 -3.0599021 0 5100 -3.0599021 -3.0599021 0.0075245972 0.015984237 0.0043671259 0.0022224283 -3.0599021 0 5200 -3.0599021 -3.0599021 -0.004793818 -0.0095844458 -0.0023565164 -0.0024404919 -3.0599021 0 5300 -3.0599021 -3.0599021 0.00096674316 0.0037238138 -0.0018558837 0.0010322994 -3.0599021 0 5363 -3.0599021 -3.0599021 0.00013313812 6.9604928e-06 0.00026626117 0.0001261927 -3.0599021 0 Loop time of 145.937 on 1 procs for 2199 steps with 116 atoms 32.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.00505220412 -3.05990209373 -3.05990209373 Force two-norm initial, final = 0.910806 4.79271e-07 Force max component initial, final = 0.837381 3.64788e-07 Final line search alpha, max atom move = 0.5 1.82394e-07 Iterations, force evaluations = 2199 4376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.92 | 141.92 | 141.92 | 0.0 | 97.25 Neigh | 1.1312 | 1.1312 | 1.1312 | 0.0 | 0.78 Comm | 0.85583 | 0.85583 | 0.85583 | 0.0 | 0.59 Output | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.025 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147474 ave 147474 max 147474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147474 Ave neighs/atom = 1271.33 Neighbor list builds = 134 Dangerous builds = 63 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5363 -3.0599021 -3.0599021 0.00013313812 6.9604924e-06 0.00026626117 0.0001261927 -3.0599021 0 5366 -3.0599021 -3.0599021 4.090663e-05 0.00018613305 -0.00011257488 4.9161724e-05 -3.0599021 0 Loop time of 0.274244 on 1 procs for 3 steps with 116 atoms 32.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05990209373 -3.05990209373 -3.05990209373 Force two-norm initial, final = 4.53054e-07 3.66217e-07 Force max component initial, final = 3.64026e-07 2.54477e-07 Final line search alpha, max atom move = 0.5 1.27238e-07 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2614 | 0.2614 | 0.2614 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.00 Other | | 0.01237 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147122 ave 147122 max 147122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147122 Ave neighs/atom = 1268.29 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 : 5366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5366 -3.0595759 -3.0595759 1.1875208 -6.0174011 6.4627644 3.1171992 -3.0595759 0 5400 -3.0595873 -3.0595873 -0.069858748 -0.17216649 -0.025276357 -0.012133393 -3.0595873 0 5500 -3.0595878 -3.0595878 0.12203812 0.091378994 0.15363959 0.12109579 -3.0595878 0 5600 -3.0595879 -3.0595879 -0.0073034165 0.13478894 -0.055483055 -0.10121614 -3.0595879 0 5700 -3.059588 -3.059588 -0.0025653547 -0.003176376 -0.0034798187 -0.0010398695 -3.059588 0 5795 -3.059588 -3.059588 -2.9424445e-05 -2.3076702e-06 -1.7889805e-05 -6.8075859e-05 -3.059588 0 Loop time of 26.8191 on 1 procs for 429 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 = -3.05957585528 -3.05958796022 -3.05958796022 Force two-norm initial, final = 0.0129282 1.10446e-07 Force max component initial, final = 0.00883574 9.30699e-08 Final line search alpha, max atom move = 1 9.30699e-08 Iterations, force evaluations = 429 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.35 | 26.35 | 26.35 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087198 | 0.087198 | 0.087198 | 0.0 | 0.33 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.00 Other | | 0.381 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 5795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5795 -3.0587831 -3.0587831 2.9048331 -5.4334846 6.4783352 7.6696488 -3.0587831 0 5800 -3.0588012 -3.0588012 -1.5166298 -4.6347619 7.1134537 -7.0285812 -3.0588012 0 5900 -3.0588138 -3.0588138 0.058148571 0.23577276 -0.18044816 0.11912111 -3.0588138 0 6000 -3.0588143 -3.0588143 -0.017694295 -0.048192306 -0.0053440176 0.0004534399 -3.0588143 0 6100 -3.0588143 -3.0588143 0.030624643 0.03881723 0.065979808 -0.01292311 -3.0588143 0 6200 -3.0588143 -3.0588143 -0.0066961634 -0.0054173093 -0.0070321843 -0.0076389965 -3.0588143 0 6300 -3.0588143 -3.0588143 0.00048713922 0.0024529253 -0.002342609 0.0013511014 -3.0588143 0 6334 -3.0588143 -3.0588143 -0.00033392928 -0.00054121142 0.00012430246 -0.00058487886 -3.0588143 0 Loop time of 34.5679 on 1 procs for 539 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 = -3.05878305958 -3.05881430676 -3.05881430676 Force two-norm initial, final = 0.0159168 1.27451e-06 Force max component initial, final = 0.0104864 7.99646e-07 Final line search alpha, max atom move = 1 7.99646e-07 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.801 | 33.801 | 33.801 | 0.0 | 97.78 Neigh | 0.009335 | 0.009335 | 0.009335 | 0.0 | 0.03 Comm | 0.16323 | 0.16323 | 0.16323 | 0.0 | 0.47 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.00 Other | | 0.5928 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147522 ave 147522 max 147522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147522 Ave neighs/atom = 1271.74 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 : 6334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6334 -3.0577849 -3.0577849 3.7436963 -4.5796523 5.9510679 9.8596733 -3.0577849 0 6400 -3.0578301 -3.0578301 -0.026473495 -0.15120146 0.1094074 -0.037626431 -3.0578301 0 6500 -3.0578314 -3.0578314 0.0074142884 0.020091492 -0.0075500153 0.0097013888 -3.0578314 0 6600 -3.0578314 -3.0578314 0.0001138468 3.622658e-05 0.00057701462 -0.0002717008 -3.0578314 0 6700 -3.0578314 -3.0578314 -2.174141e-05 -6.5781312e-05 -3.1494174e-05 3.2051257e-05 -3.0578314 0 6800 -3.0578314 -3.0578314 2.9283224e-06 -6.7524612e-06 1.8587234e-05 -3.0498053e-06 -3.0578314 0 6900 -3.0578314 -3.0578314 4.6421354e-08 9.9927424e-08 2.8669378e-08 1.0667259e-08 -3.0578314 0 6921 -3.0578314 -3.0578314 7.6937055e-10 8.0190856e-09 -4.4566428e-09 -1.2543311e-09 -3.0578314 0 Loop time of 37.2751 on 1 procs for 587 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 = -3.05778493645 -3.05783141669 -3.05783141669 Force two-norm initial, final = 0.0173868 1.55747e-11 Force max component initial, final = 0.0134829 1.09703e-11 Final line search alpha, max atom move = 1 1.09703e-11 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.533 | 36.533 | 36.533 | 0.0 | 98.01 Neigh | 0.02041 | 0.02041 | 0.02041 | 0.0 | 0.05 Comm | 0.20629 | 0.20629 | 0.20629 | 0.0 | 0.55 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.00 Other | | 0.5139 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147514 ave 147514 max 147514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147514 Ave neighs/atom = 1271.67 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 : 6921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6921 -3.0567916 -3.0567916 3.8208905 -3.6473629 5.0656862 10.044348 -3.0567916 0 7000 -3.0568373 -3.0568373 0.36295807 -0.1902752 0.38501094 0.89413848 -3.0568373 0 7100 -3.0568386 -3.0568386 0.047147214 -0.0087997877 0.12665248 0.023588952 -3.0568386 0 7200 -3.0568387 -3.0568387 -0.0058761925 0.025238645 -0.052587548 0.0097203251 -3.0568387 0 7300 -3.0568387 -3.0568387 -0.011074187 -0.015105768 -0.016924877 -0.0011919172 -3.0568387 0 7400 -3.0568387 -3.0568387 -0.00055813483 -0.00045643486 0.00048397182 -0.0017019415 -3.0568387 0 7457 -3.0568387 -3.0568387 -2.2621725e-05 -1.2617619e-05 4.0250458e-05 -9.5498015e-05 -3.0568387 0 Loop time of 32.8688 on 1 procs for 536 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 = -3.05679161827 -3.0568387034 -3.0568387034 Force two-norm initial, final = 0.0166448 1.70194e-07 Force max component initial, final = 0.0137383 1.30612e-07 Final line search alpha, max atom move = 1 1.30612e-07 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.112 | 32.112 | 32.112 | 0.0 | 97.70 Neigh | 0.070612 | 0.070612 | 0.070612 | 0.0 | 0.21 Comm | 0.20691 | 0.20691 | 0.20691 | 0.0 | 0.63 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.00 Other | | 0.4776 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147658 ave 147658 max 147658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147658 Ave neighs/atom = 1272.91 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 : 7457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7457 -3.0559322 -3.0559322 3.3626035 -2.752913 4.0052588 8.8354648 -3.0559322 0 7500 -3.0559668 -3.0559668 0.69372159 1.4910709 0.88524186 -0.29514801 -3.0559668 0 7600 -3.0559687 -3.0559687 0.026879228 0.00057360473 0.065812223 0.014251858 -3.0559687 0 7700 -3.0559687 -3.0559687 0.0075108924 -0.0047356138 0.0082519316 0.019016359 -3.0559687 0 7800 -3.0559688 -3.0559688 0.0046740507 0.0019440164 -0.0019663568 0.014044493 -3.0559688 0 7900 -3.0559688 -3.0559688 0.00010792963 0.0011588515 0.00013450267 -0.00096956533 -3.0559688 0 8000 -3.0559688 -3.0559688 -1.0294392e-05 -9.546549e-06 1.4159177e-06 -2.2752546e-05 -3.0559688 0 8047 -3.0559688 -3.0559688 1.051404e-07 -1.0071338e-07 1.2562899e-07 2.9050559e-07 -3.0559688 0 Loop time of 36.4117 on 1 procs for 590 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 = -3.05593222994 -3.05596875601 -3.05596875601 Force two-norm initial, final = 0.0142209 7.28454e-10 Force max component initial, final = 0.0120874 3.97413e-10 Final line search alpha, max atom move = 1 3.97413e-10 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.707 | 35.707 | 35.707 | 0.0 | 98.06 Neigh | 0.010151 | 0.010151 | 0.010151 | 0.0 | 0.03 Comm | 0.19825 | 0.19825 | 0.19825 | 0.0 | 0.54 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.025346 | 0.025346 | 0.025346 | 0.0 | 0.07 Other | | 0.471 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147530 ave 147530 max 147530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147530 Ave neighs/atom = 1271.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8047 -3.0552775 -3.0552775 2.5727249 -1.942554 2.8718162 6.7889123 -3.0552775 0 8100 -3.0552988 -3.0552988 0.042052093 -0.038328052 0.11730161 0.047182723 -3.0552988 0 8200 -3.0552996 -3.0552996 -0.019710213 -0.016743311 0.046518059 -0.088905387 -3.0552996 0 8300 -3.0552996 -3.0552996 -0.00037265886 -0.0063658525 0.0027991405 0.0024487354 -3.0552996 0 8400 -3.0552996 -3.0552996 1.8120361e-05 0.00016159749 0.00058854384 -0.00069578025 -3.0552996 0 8403 -3.0552996 -3.0552996 1.6369519e-06 1.3391922e-06 -3.3700702e-06 6.9417339e-06 -3.0552996 0 Loop time of 22.5467 on 1 procs for 356 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 = -3.05527752056 -3.05529964096 -3.05529964096 Force two-norm initial, final = 0.0107679 1.35744e-07 Force max component initial, final = 0.00928939 2.88584e-08 Final line search alpha, max atom move = 0.5 1.44292e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.966 | 21.966 | 21.966 | 0.0 | 97.42 Neigh | 0.0049269 | 0.0049269 | 0.0049269 | 0.0 | 0.02 Comm | 0.13319 | 0.13319 | 0.13319 | 0.0 | 0.59 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.00 Other | | 0.4419 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147358 ave 147358 max 147358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147358 Ave neighs/atom = 1270.33 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 : 8403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8403 -3.0548644 -3.0548644 1.6467497 -1.1578092 1.7528336 4.3452248 -3.0548644 0 8500 -3.054874 -3.054874 -0.0027126527 0.005330864 -0.0069821023 -0.0064867199 -3.054874 0 8600 -3.054874 -3.054874 0.007411586 0.0030003072 0.017971511 0.0012629395 -3.054874 0 8700 -3.054874 -3.054874 -0.0003811546 -0.00045442307 -5.199235e-05 -0.00063704838 -3.054874 0 8800 -3.054874 -3.054874 -0.00034649519 -0.00036463179 -0.00050188827 -0.00017296552 -3.054874 0 8884 -3.054874 -3.054874 -4.9823737e-05 3.3793914e-05 4.065446e-05 -0.00022391958 -3.054874 0 Loop time of 28.9514 on 1 procs for 481 steps with 116 atoms 35.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0548643661 -3.05487403242 -3.05487403242 Force two-norm initial, final = 0.00683394 3.1944e-07 Force max component initial, final = 0.00594655 3.06435e-07 Final line search alpha, max atom move = 1 3.06435e-07 Iterations, force evaluations = 481 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.363 | 28.363 | 28.363 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.53 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.00 Other | | 0.435 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8884 -3.0547098 -3.0547098 0.62840777 -0.41278792 0.6545799 1.6434313 -3.0547098 0 8900 -3.0547119 -3.0547119 -0.0036514428 -0.036907637 0.062611807 -0.036658498 -3.0547119 0 9000 -3.0547121 -3.0547121 0.0031456181 -0.0031101561 0.018385217 -0.0058382063 -3.0547121 0 9100 -3.0547122 -3.0547122 0.00058333464 0.0021706327 5.6875208e-07 -0.00042119756 -3.0547122 0 9200 -3.0547122 -3.0547122 5.4464807e-05 5.6480594e-05 4.9025604e-05 5.7888223e-05 -3.0547122 0 9205 -3.0547122 -3.0547122 -6.0122375e-05 -9.1381863e-05 -0.00012655606 3.7570795e-05 -3.0547122 0 Loop time of 21.1067 on 1 procs for 321 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 = -3.05470981639 -3.05471217022 -3.05471217022 Force two-norm initial, final = 0.00263109 2.25606e-07 Force max component initial, final = 0.0022493 1.73218e-07 Final line search alpha, max atom move = 1 1.73218e-07 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.851 | 20.851 | 20.851 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040486 | 0.040486 | 0.040486 | 0.0 | 0.19 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.00 Other | | 0.2141 | | | 1.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9205 -3.0548192 -3.0548192 -0.38541559 0.29348274 -0.38924945 -1.0604801 -3.0548192 0 9300 -3.0548207 -3.0548207 0.044914924 0.14350568 0.014412346 -0.023173253 -3.0548207 0 9400 -3.0548208 -3.0548208 0.016415155 0.06595073 -0.046870681 0.030165416 -3.0548208 0 9500 -3.0548208 -3.0548208 0.0012401757 -0.01284135 -0.0076534572 0.024215335 -3.0548208 0 9600 -3.0548208 -3.0548208 -0.0061173055 -0.0069426704 -0.010758477 -0.0006507692 -3.0548208 0 9700 -3.0548208 -3.0548208 0.00047093162 0.00053861127 0.0009001627 -2.5979114e-05 -3.0548208 0 9800 -3.0548208 -3.0548208 -1.9272853e-05 -2.5737134e-05 -5.8366453e-05 2.6285027e-05 -3.0548208 0 9900 -3.0548208 -3.0548208 1.0656723e-06 2.0837157e-06 2.0131007e-06 -8.9979963e-07 -3.0548208 0 9909 -3.0548208 -3.0548208 -3.634873e-08 -5.357896e-07 3.4874925e-07 7.7994161e-08 -3.0548208 0 Loop time of 46.2879 on 1 procs for 704 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 = -3.05481915166 -3.05482078634 -3.05482078634 Force two-norm initial, final = 0.00174567 9.6332e-10 Force max component initial, final = 0.00145149 7.33318e-10 Final line search alpha, max atom move = 0.5 3.66659e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.326 | 45.326 | 45.326 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26282 | 0.26282 | 0.26282 | 0.0 | 0.57 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0015802 | 0.0015802 | 0.0015802 | 0.0 | 0.00 Other | | 0.6977 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9909 -3.055188 -3.055188 -1.3669347 0.9992355 -1.4493515 -3.6506882 -3.055188 0 10000 -3.0551954 -3.0551954 0.008628076 0.0041480531 0.0073318079 0.014404367 -3.0551954 0 10100 -3.0551954 -3.0551954 0.00073486381 0.0015619779 0.00066209178 -1.9478239e-05 -3.0551954 0 10200 -3.0551954 -3.0551954 -3.1890628e-05 -3.3904041e-05 -1.5718648e-05 -4.6049193e-05 -3.0551954 0 10263 -3.0551954 -3.0551954 -1.9960631e-07 6.3966755e-06 -3.1536435e-06 -3.841851e-06 -3.0551954 0 Loop time of 22.4022 on 1 procs for 354 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05518798405 -3.05519544194 -3.05519544194 Force two-norm initial, final = 0.00574511 1.26832e-08 Force max component initial, final = 0.00499662 8.75399e-09 Final line search alpha, max atom move = 0.5 4.377e-09 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.822 | 21.822 | 21.822 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11688 | 0.11688 | 0.11688 | 0.0 | 0.52 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.020912 | 0.020912 | 0.020912 | 0.0 | 0.09 Other | | 0.4422 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147434 ave 147434 max 147434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147434 Ave neighs/atom = 1270.98 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 : 10263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10263 -3.0558004 -3.0558004 -2.2586497 1.6759161 -2.4581065 -5.9937587 -3.0558004 0 10300 -3.0558182 -3.0558182 0.091595905 0.21754381 0.094609644 -0.03736574 -3.0558182 0 10400 -3.0558189 -3.0558189 -0.032186326 -0.018553966 -0.028723429 -0.049281583 -3.0558189 0 10500 -3.055819 -3.055819 0.0042233254 -0.011597242 -0.045544466 0.069811684 -3.055819 0 10600 -3.055819 -3.055819 0.0044677729 0.0053754518 0.0043684835 0.0036593833 -3.055819 0 10700 -3.055819 -3.055819 0.0011821424 0.00094009534 0.00144061 0.0011657219 -3.055819 0 10800 -3.055819 -3.055819 0.0013662455 0.0013743938 0.0020878418 0.000636501 -3.055819 0 10900 -3.055819 -3.055819 0.00038993538 0.00085223311 0.0010947357 -0.00077716263 -3.055819 0 10999 -3.055819 -3.055819 -3.1100767e-08 1.7755881e-05 -1.6347339e-05 -1.5018441e-06 -3.055819 0 Loop time of 43.9434 on 1 procs for 736 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 = -3.05580042544 -3.05581898327 -3.05581898327 Force two-norm initial, final = 0.00945321 1.45562e-07 Force max component initial, final = 0.00820283 2.97991e-08 Final line search alpha, max atom move = 0.5 1.48996e-08 Iterations, force evaluations = 736 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.211 | 43.211 | 43.211 | 0.0 | 98.33 Neigh | 0.0049241 | 0.0049241 | 0.0049241 | 0.0 | 0.01 Comm | 0.22086 | 0.22086 | 0.22086 | 0.0 | 0.50 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.010372 | 0.010372 | 0.010372 | 0.0 | 0.02 Other | | 0.4958 | | | 1.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147662 ave 147662 max 147662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147662 Ave neighs/atom = 1272.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10999 -3.0566225 -3.0566225 -2.97937 2.3999763 -3.444319 -7.8937673 -3.0566225 0 11000 -3.0566242 -3.0566242 1.4177094 2.9360423 0.85722541 0.45986056 -3.0566242 0 11100 -3.0566539 -3.0566539 0.089146473 -0.057823182 0.21735465 0.10790795 -3.0566539 0 11200 -3.0566545 -3.0566545 -0.036473876 -0.049741805 -0.034888387 -0.024791436 -3.0566545 0 11300 -3.0566546 -3.0566546 0.0031740427 -0.0083270717 0.01956588 -0.0017166807 -3.0566546 0 11400 -3.0566546 -3.0566546 0.0085473175 0.012831884 0.011812626 0.00099744311 -3.0566546 0 11500 -3.0566546 -3.0566546 0.0021402451 0.0030563891 0.0028384596 0.00052588652 -3.0566546 0 11600 -3.0566546 -3.0566546 2.1939949e-05 2.9988179e-05 2.8229744e-05 7.6019241e-06 -3.0566546 0 11700 -3.0566546 -3.0566546 3.5313012e-07 4.6015638e-07 4.3492317e-07 1.6431079e-07 -3.0566546 0 11708 -3.0566546 -3.0566546 -3.0108218e-10 -1.7128972e-08 1.9443507e-08 -3.2177813e-09 -3.0566546 0 Loop time of 39.9877 on 1 procs for 709 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05662249591 -3.05665457149 -3.05665457149 Force two-norm initial, final = 0.0126126 1.26585e-10 Force max component initial, final = 0.0108016 3.12417e-11 Final line search alpha, max atom move = 0.5 1.56209e-11 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.201 | 39.201 | 39.201 | 0.0 | 98.03 Neigh | 0.0041029 | 0.0041029 | 0.0041029 | 0.0 | 0.01 Comm | 0.29703 | 0.29703 | 0.29703 | 0.0 | 0.74 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.017159 | 0.017159 | 0.017159 | 0.0 | 0.04 Other | | 0.4683 | | | 1.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147738 ave 147738 max 147738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147738 Ave neighs/atom = 1273.6 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11708 -3.0575901 -3.0575901 -3.4429284 3.2032852 -4.4087855 -9.1232849 -3.0575901 0 11800 -3.0576316 -3.0576316 0.23147847 -0.029512507 0.36250992 0.361438 -3.0576316 0 11900 -3.0576328 -3.0576328 -0.015034949 -0.17652563 0.02301532 0.10840546 -3.0576328 0 12000 -3.0576331 -3.0576331 -0.064556082 0.023719496 -0.14249644 -0.074891304 -3.0576331 0 12100 -3.0576331 -3.0576331 -0.022275946 -0.016417728 -0.020034096 -0.030376012 -3.0576331 0 12200 -3.0576331 -3.0576331 -0.010971802 -0.010139598 -0.0093093898 -0.013466417 -3.0576331 0 12300 -3.0576331 -3.0576331 -0.0016901412 -0.0015330433 -0.0017036057 -0.0018337748 -3.0576331 0 12400 -3.0576331 -3.0576331 -0.0010239413 -0.0012717152 -0.0011942124 -0.00060589635 -3.0576331 0 12437 -3.0576331 -3.0576331 0.00013826645 0.00029437665 0.00012713832 -6.7156052e-06 -3.0576331 0 Loop time of 41.649 on 1 procs for 729 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05759006795 -3.05763314237 -3.05763314237 Force two-norm initial, final = 0.0149638 4.71372e-07 Force max component initial, final = 0.0124817 4.02604e-07 Final line search alpha, max atom move = 1 4.02604e-07 Iterations, force evaluations = 729 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.676 | 40.676 | 40.676 | 0.0 | 97.66 Neigh | 0.04576 | 0.04576 | 0.04576 | 0.0 | 0.11 Comm | 0.27203 | 0.27203 | 0.27203 | 0.0 | 0.65 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0014284 | 0.0014284 | 0.0014284 | 0.0 | 0.00 Other | | 0.6535 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147674 ave 147674 max 147674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147674 Ave neighs/atom = 1273.05 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 : 12437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12437 -3.0585893 -3.0585893 -3.5086865 3.99489 -5.2619834 -9.2589662 -3.0585893 0 12500 -3.0586324 -3.0586324 0.47561137 0.75936145 0.76085004 -0.09337737 -3.0586324 0 12600 -3.0586345 -3.0586345 0.012994407 0.015442125 0.018745181 0.0047959161 -3.0586345 0 12700 -3.0586345 -3.0586345 0.004701004 0.0043208926 0.0033253045 0.0064568147 -3.0586345 0 12800 -3.0586345 -3.0586345 -1.3489215e-05 0.00022761439 -0.00018327437 -8.4807669e-05 -3.0586345 0 12900 -3.0586345 -3.0586345 0.00014641175 0.00023748055 0.00010277495 9.8979746e-05 -3.0586345 0 13000 -3.0586345 -3.0586345 1.9859451e-05 0.00013755328 -0.00011718605 3.9211124e-05 -3.0586345 0 13100 -3.0586345 -3.0586345 -2.0069106e-06 1.192093e-07 -3.9793446e-06 -2.1605963e-06 -3.0586345 0 13147 -3.0586345 -3.0586345 -1.0681269e-09 -3.3905819e-09 3.9484279e-09 -3.7622267e-09 -3.0586345 0 Loop time of 40.4587 on 1 procs for 710 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 = -3.05858930812 -3.05863447598 -3.05863447598 Force two-norm initial, final = 0.0159712 5.11942e-10 Force max component initial, final = 0.0126647 9.58484e-11 Final line search alpha, max atom move = 0.5 4.79242e-11 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.623 | 39.623 | 39.623 | 0.0 | 97.93 Neigh | 0.010237 | 0.010237 | 0.010237 | 0.0 | 0.03 Comm | 0.29034 | 0.29034 | 0.29034 | 0.0 | 0.72 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.00 Other | | 0.5335 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147666 ave 147666 max 147666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147666 Ave neighs/atom = 1272.98 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 : 13147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13147 -3.0594395 -3.0594395 -2.9001785 4.9026077 -5.9223686 -7.6807746 -3.0594395 0 13200 -3.0594707 -3.0594707 0.083053141 -0.061375227 0.44562366 -0.13508901 -3.0594707 0 13300 -3.0594727 -3.0594727 -0.36324086 -0.50293856 -0.33108815 -0.25569586 -3.0594727 0 13400 -3.059473 -3.059473 0.022153118 0.030178325 -0.0064834056 0.042764436 -3.059473 0 13500 -3.059473 -3.059473 0.0012045046 0.077349979 0.011119481 -0.084855947 -3.059473 0 13600 -3.059473 -3.059473 0.017405003 0.044836154 0.014933092 -0.0075542377 -3.059473 0 13700 -3.059473 -3.059473 0.00055231168 0.00070888929 0.0019440273 -0.00099598157 -3.059473 0 13800 -3.059473 -3.059473 0.00012264792 -0.00033899095 0.0011435204 -0.00043658568 -3.059473 0 13858 -3.059473 -3.059473 8.8216959e-07 -3.2981354e-05 3.4045756e-05 1.5821065e-06 -3.059473 0 Loop time of 40.2353 on 1 procs for 711 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05943952659 -3.05947301058 -3.05947301058 Force two-norm initial, final = 0.0151777 1.29384e-07 Force max component initial, final = 0.0105038 4.65597e-08 Final line search alpha, max atom move = 0.5 2.32798e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.448 | 39.448 | 39.448 | 0.0 | 98.04 Neigh | 0.008801 | 0.008801 | 0.008801 | 0.0 | 0.02 Comm | 0.23457 | 0.23457 | 0.23457 | 0.0 | 0.58 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 0.00 Other | | 0.5427 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147554 ave 147554 max 147554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147554 Ave neighs/atom = 1272.02 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 : 13858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13858 -3.0598898 -3.0598898 -1.4880071 5.7334056 -6.2404929 -3.9569341 -3.0598898 0 13900 -3.0599031 -3.0599031 -0.15600577 -0.41306481 -0.58496972 0.53001721 -3.0599031 0 14000 -3.059904 -3.059904 0.15603823 0.18122844 0.089542658 0.19734359 -3.059904 0 14100 -3.0599042 -3.0599042 0.026233546 0.014933578 0.090236161 -0.0264691 -3.0599042 0 14200 -3.0599043 -3.0599043 -0.069134592 0.021926425 -0.085894484 -0.14343572 -3.0599043 0 14300 -3.0599043 -3.0599043 -0.0017977048 -0.003469632 -0.011217149 0.0092936668 -3.0599043 0 14400 -3.0599043 -3.0599043 0.0017771598 0.0021750082 0.0009844185 0.0021720528 -3.0599043 0 14500 -3.0599043 -3.0599043 -5.7069806e-06 -1.2329785e-05 2.1778029e-05 -2.6569186e-05 -3.0599043 0 14564 -3.0599043 -3.0599043 2.341865e-09 -1.9294209e-06 2.2316359e-06 -2.9518941e-07 -3.0599043 0 Loop time of 39.5998 on 1 procs for 706 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 = -3.05988984021 -3.05990432938 -3.05990432938 Force two-norm initial, final = 0.0129323 1.42216e-08 Force max component initial, final = 0.00853266 4.01242e-09 Final line search alpha, max atom move = 0.5 2.00621e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.82 | 38.82 | 38.82 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089015 | 0.089015 | 0.089015 | 0.0 | 0.22 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.00 Other | | 0.6895 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 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 : 14564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14564 -3.0596704 -3.0596704 0.82757948 6.3256955 -6.0892052 2.2462481 -3.0596704 0 14600 -3.059683 -3.059683 0.48619747 0.74373249 0.20928819 0.50557174 -3.059683 0 14700 -3.0596837 -3.0596837 0.1765602 0.057346548 0.32031896 0.15201508 -3.0596837 0 14800 -3.0596839 -3.0596839 0.081198742 0.15512112 0.06152697 0.026948136 -3.0596839 0 14900 -3.0596839 -3.0596839 0.00050457847 0.0027870105 -0.00083452429 -0.00043875077 -3.0596839 0 14919 -3.0596839 -3.0596839 -8.9779074e-07 6.1899246e-06 -3.0017009e-06 -5.8815959e-06 -3.0596839 0 Loop time of 20.0727 on 1 procs for 355 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05967038662 -3.05968386033 -3.05968386033 Force two-norm initial, final = 0.0125371 2.70923e-07 Force max component initial, final = 0.00864841 5.21183e-08 Final line search alpha, max atom move = 0.5 2.60592e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.654 | 19.654 | 19.654 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094883 | 0.094883 | 0.094883 | 0.0 | 0.47 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.00 Other | | 0.3232 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 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 : 14919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14919 -3.0586093 -3.0586093 3.8247869 6.4741548 -5.3902832 10.390489 -3.0586093 0 15000 -3.0586706 -3.0586706 0.072710119 0.24670482 0.25440899 -0.28298346 -3.0586706 0 15100 -3.0586717 -3.0586717 0.09998018 0.13219252 0.17019221 -0.0024441888 -3.0586717 0 15200 -3.0586719 -3.0586719 0.14774198 0.15549146 0.14485353 0.14288095 -3.0586719 0 15300 -3.058672 -3.058672 -0.010106915 -0.011039045 -0.010585559 -0.0086961399 -3.058672 0 15400 -3.058672 -3.058672 -0.0013874843 -0.0099352944 0.0033443296 0.002428512 -3.058672 0 15500 -3.058672 -3.058672 0.00079636295 0.00082122346 0.0032375547 -0.0016696893 -3.058672 0 15600 -3.058672 -3.058672 2.5396492e-05 1.6563859e-05 4.2588022e-05 1.7037594e-05 -3.058672 0 15625 -3.058672 -3.058672 -5.3335663e-09 -3.9107791e-08 -1.2566091e-08 3.5673183e-08 -3.058672 0 Loop time of 39.6298 on 1 procs for 706 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05860934125 -3.0586720096 -3.0586720096 Force two-norm initial, final = 0.0188488 3.88832e-09 Force max component initial, final = 0.0142064 8.50216e-10 Final line search alpha, max atom move = 0.5 4.25108e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.73 | 38.73 | 38.73 | 0.0 | 97.73 Neigh | 0.0046248 | 0.0046248 | 0.0046248 | 0.0 | 0.01 Comm | 0.22978 | 0.22978 | 0.22978 | 0.0 | 0.58 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.00 Other | | 0.6641 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147162 ave 147162 max 147162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147162 Ave neighs/atom = 1268.64 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 : 15625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15625 -3.0567519 -3.0567519 6.8701896 5.9933112 -4.3043649 18.921623 -3.0567519 0 15700 -3.0569116 -3.0569116 -0.23215559 0.18941608 -0.03707587 -0.84880698 -3.0569116 0 15800 -3.0569163 -3.0569163 -0.33093586 -0.38356291 -0.30725792 -0.30198676 -3.0569163 0 15900 -3.0569166 -3.0569166 -0.0031011569 -0.030079282 -0.047616262 0.068392073 -3.0569166 0 16000 -3.0569167 -3.0569167 -0.0012090849 -0.00960574 0.011215784 -0.0052372985 -3.0569167 0 16100 -3.0569168 -3.0569168 0.00011473259 0.00633881 -0.0050584535 -0.00093615867 -3.0569168 0 16200 -3.0569168 -3.0569168 3.0601074e-05 7.8271512e-05 -4.6201015e-06 1.815181e-05 -3.0569168 0 16300 -3.0569168 -3.0569168 2.5540491e-05 3.2010597e-05 2.3842194e-05 2.0768682e-05 -3.0569168 0 16333 -3.0569168 -3.0569168 1.0102585e-07 -1.6693025e-07 -1.7920501e-07 6.4921281e-07 -3.0569168 0 Loop time of 40.0915 on 1 procs for 708 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05675190185 -3.05691676832 -3.05691676832 Force two-norm initial, final = 0.0287991 1.75268e-09 Force max component initial, final = 0.0258759 8.87718e-10 Final line search alpha, max atom move = 0.5 4.43859e-10 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.231 | 39.231 | 39.231 | 0.0 | 97.85 Neigh | 0.03275 | 0.03275 | 0.03275 | 0.0 | 0.08 Comm | 0.18359 | 0.18359 | 0.18359 | 0.0 | 0.46 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.00 Other | | 0.6426 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 16333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16333 -3.0543547 -3.0543547 9.1933423 4.8564417 -3.0925552 25.81614 -3.0543547 0 16400 -3.0546246 -3.0546246 -1.0233588 -0.30488073 -2.7760893 0.010893592 -3.0546246 0 16500 -3.054633 -3.054633 0.044032412 0.11714319 0.17154743 -0.15659339 -3.054633 0 16600 -3.0546333 -3.0546333 0.018313669 -0.030119968 0.089275086 -0.0042141119 -3.0546333 0 16700 -3.0546333 -3.0546333 -0.019949474 -0.010669272 -0.033861088 -0.015318061 -3.0546333 0 16800 -3.0546334 -3.0546334 -0.0061841694 -0.010086309 -0.01255152 0.0040853215 -3.0546334 0 16900 -3.0546334 -3.0546334 -0.0089714758 -0.019506275 -0.0031262521 -0.0042819002 -3.0546334 0 17000 -3.0546334 -3.0546334 -0.0063693497 -0.0078790454 -0.0028049016 -0.008424102 -3.0546334 0 17100 -3.0546334 -3.0546334 0.0051749166 0.0067715912 0.00088336172 0.0078697969 -3.0546334 0 17200 -3.0546334 -3.0546334 -0.0015331155 -0.0071424822 0.002513288 2.9847608e-05 -3.0546334 0 17300 -3.0546334 -3.0546334 -0.00030256595 -0.0003686452 -0.00019938045 -0.00033967219 -3.0546334 0 17395 -3.0546334 -3.0546334 -2.8646677e-08 4.7170879e-06 2.6589563e-05 -3.1392591e-05 -3.0546334 0 Loop time of 60.3612 on 1 procs for 1062 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05435472027 -3.05463336175 -3.05463336175 Force two-norm initial, final = 0.0375598 6.00504e-08 Force max component initial, final = 0.0353174 4.29409e-08 Final line search alpha, max atom move = 0.5 2.14704e-08 Iterations, force evaluations = 1062 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.733 | 58.733 | 58.733 | 0.0 | 97.30 Neigh | 0.06571 | 0.06571 | 0.06571 | 0.0 | 0.11 Comm | 0.39032 | 0.39032 | 0.39032 | 0.0 | 0.65 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.0019701 | 0.0019701 | 0.0019701 | 0.0 | 0.00 Other | | 1.17 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147090 ave 147090 max 147090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147090 Ave neighs/atom = 1268.02 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17395 -3.0517429 -3.0517429 10.467937 3.3992826 -2.0183636 30.022892 -3.0517429 0 17400 -3.0519737 -3.0519737 -16.77695 -12.273179 -16.405454 -21.652216 -3.0519737 0 17500 -3.0520905 -3.0520905 -0.034921864 -1.2692599 -0.10717151 1.2716658 -3.0520905 0 17600 -3.0520962 -3.0520962 -0.086680592 -0.018720902 -0.33428206 0.092961187 -3.0520962 0 17700 -3.0520973 -3.0520973 0.055259181 -0.14761019 0.10533282 0.20805491 -3.0520973 0 17800 -3.0520977 -3.0520977 -0.023843136 -0.019210402 -0.061747373 0.0094283662 -3.0520977 0 17900 -3.0520977 -3.0520977 -0.0061892695 -0.0061155789 -0.0071986191 -0.0052536106 -3.0520977 0 18000 -3.0520977 -3.0520977 -7.2079889e-05 -4.8573315e-05 -6.5716838e-05 -0.00010194951 -3.0520977 0 18100 -3.0520977 -3.0520977 -1.6876535e-09 -2.4423907e-07 6.1485358e-08 1.7769076e-07 -3.0520977 0 18102 -3.0520977 -3.0520977 -5.3258266e-08 -2.8003358e-07 5.9985759e-09 1.1426021e-07 -3.0520977 0 Loop time of 40.3148 on 1 procs for 707 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05174292669 -3.05209767898 -3.05209767898 Force two-norm initial, final = 0.043001 5.60366e-09 Force max component initial, final = 0.0410931 1.21252e-09 Final line search alpha, max atom move = 0.5 6.06258e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.324 | 39.324 | 39.324 | 0.0 | 97.54 Neigh | 0.11051 | 0.11051 | 0.11051 | 0.0 | 0.27 Comm | 0.22905 | 0.22905 | 0.22905 | 0.0 | 0.57 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.00 Other | | 0.6493 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146986 ave 146986 max 146986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146986 Ave neighs/atom = 1267.12 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 : 18102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18102 -3.049172 -3.049172 10.670298 1.9488959 -1.2506314 31.312629 -3.049172 0 18200 -3.0495455 -3.0495455 -0.1119825 -0.19232722 -0.041949184 -0.1016711 -3.0495455 0 18300 -3.0495459 -3.0495459 0.064466545 0.16175109 0.054329028 -0.022680481 -3.0495459 0 18400 -3.0495459 -3.0495459 -0.0020488441 -0.003185199 -0.0034386113 0.000477278 -3.0495459 0 18500 -3.0495459 -3.0495459 0.00029064791 0.00034691006 0.00041246343 0.00011257023 -3.0495459 0 18600 -3.0495459 -3.0495459 5.9861151e-05 0.00016611944 0.00038817688 -0.00037471287 -3.0495459 0 18700 -3.0495459 -3.0495459 0.0001326878 0.00012168954 0.00016901772 0.00010735613 -3.0495459 0 18800 -3.0495459 -3.0495459 2.4252707e-05 -3.5322134e-05 8.3965663e-06 9.9683688e-05 -3.0495459 0 18809 -3.0495459 -3.0495459 -9.2389833e-07 3.450612e-06 -4.3322315e-06 -1.8900755e-06 -3.0495459 0 Loop time of 39.7059 on 1 procs for 707 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04917198467 -3.04954590187 -3.04954590187 Force two-norm initial, final = 0.0445801 9.20512e-08 Force max component initial, final = 0.0428838 2.12657e-08 Final line search alpha, max atom move = 0.5 1.06329e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.99 | 38.99 | 38.99 | 0.0 | 98.20 Neigh | 0.016997 | 0.016997 | 0.016997 | 0.0 | 0.04 Comm | 0.13201 | 0.13201 | 0.13201 | 0.0 | 0.33 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.00 Other | | 0.5648 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146978 ave 146978 max 146978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146978 Ave neighs/atom = 1267.05 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 : 18809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18809 -3.0467877 -3.0467877 10.18044 0.75590226 -0.71231235 30.49773 -3.0467877 0 18900 -3.0471179 -3.0471179 -0.78811114 -0.56296135 -0.74530795 -1.0560641 -3.0471179 0 19000 -3.0471306 -3.0471306 -0.21948802 -0.57718435 0.11481426 -0.19609397 -3.0471306 0 19100 -3.0471338 -3.0471338 -0.14026793 0.17484788 -0.37696491 -0.21868677 -3.0471338 0 19200 -3.0471356 -3.0471356 -0.23831525 -0.14243151 -0.248248 -0.32426624 -3.0471356 0 19300 -3.0471357 -3.0471357 -0.023085579 -0.057029966 -0.035102257 0.022875486 -3.0471357 0 19400 -3.0471357 -3.0471357 0.0042513585 -0.0029094304 0.0062655772 0.0093979286 -3.0471357 0 19500 -3.0471357 -3.0471357 0.0025330121 0.0046245819 0.001945848 0.0010286064 -3.0471357 0 19600 -3.0471357 -3.0471357 -0.00018735247 -0.00031471303 -0.00013517908 -0.00011216531 -3.0471357 0 19700 -3.0471357 -3.0471357 -4.0899479e-05 1.7508689e-05 -8.800005e-05 -5.2207076e-05 -3.0471357 0 19752 -3.0471357 -3.0471357 -5.0154823e-05 -0.00014289262 4.5608722e-05 -5.3180567e-05 -3.0471357 0 Loop time of 53.3896 on 1 procs for 943 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04678765728 -3.04713567682 -3.04713567682 Force two-norm initial, final = 0.0433103 2.53626e-07 Force max component initial, final = 0.0417941 1.95965e-07 Final line search alpha, max atom move = 1 1.95965e-07 Iterations, force evaluations = 943 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.178 | 52.178 | 52.178 | 0.0 | 97.73 Neigh | 0.043836 | 0.043836 | 0.043836 | 0.0 | 0.08 Comm | 0.25426 | 0.25426 | 0.25426 | 0.0 | 0.48 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0017638 | 0.0017638 | 0.0017638 | 0.0 | 0.00 Other | | 0.9119 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146874 ave 146874 max 146874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146874 Ave neighs/atom = 1266.16 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 : 19752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19752 -3.0446558 -3.0446558 9.2902792 -0.1041203 -0.34857593 28.323534 -3.0446558 0 19800 -3.0449444 -3.0449444 -0.69030998 -0.74487526 1.5574655 -2.8835202 -3.0449444 0 19900 -3.0449527 -3.0449527 0.23749907 0.032659084 0.033841089 0.64599704 -3.0449527 0 20000 -3.0449532 -3.0449532 0.055778757 0.1335801 -0.10503245 0.13878862 -3.0449532 0 20100 -3.0449533 -3.0449533 0.010791562 0.044151399 -0.0047272443 -0.0070494698 -3.0449533 0 20200 -3.0449533 -3.0449533 0.0010471977 -0.0025022219 0.0059713949 -0.00032757989 -3.0449533 0 20300 -3.0449533 -3.0449533 -0.016522115 -0.019593756 -0.017558561 -0.012414029 -3.0449533 0 20400 -3.0449533 -3.0449533 0.0027949657 0.004897437 -0.00084420051 0.0043316608 -3.0449533 0 20500 -3.0449533 -3.0449533 0.00044389434 0.0015534493 -0.00024540535 2.3639102e-05 -3.0449533 0 20600 -3.0449533 -3.0449533 -0.00020405482 1.7003174e-05 0.00088986013 -0.0015190278 -3.0449533 0 20700 -3.0449533 -3.0449533 -3.8773618e-05 -6.8648203e-05 5.9551068e-06 -5.3627757e-05 -3.0449533 0 20800 -3.0449533 -3.0449533 -2.8289468e-06 -4.8434153e-06 -1.5365293e-06 -2.1068957e-06 -3.0449533 0 20813 -3.0449533 -3.0449533 4.6755289e-07 1.3159345e-06 1.0138741e-06 -9.2714993e-07 -3.0449533 0 Loop time of 60.1669 on 1 procs for 1061 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04465581865 -3.04495333505 -3.04495333505 Force two-norm initial, final = 0.040185 2.91878e-09 Force max component initial, final = 0.0388389 1.80575e-09 Final line search alpha, max atom move = 0.5 9.02874e-10 Iterations, force evaluations = 1061 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.648 | 58.648 | 58.648 | 0.0 | 97.48 Neigh | 0.054567 | 0.054567 | 0.054567 | 0.0 | 0.09 Comm | 0.35354 | 0.35354 | 0.35354 | 0.0 | 0.59 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.0019705 | 0.0019705 | 0.0019705 | 0.0 | 0.00 Other | | 1.109 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146663 ave 146663 max 146663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146663 Ave neighs/atom = 1264.34 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 : 20813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20813 -3.0427976 -3.0427976 8.1833537 -0.65504619 -0.16808904 25.373196 -3.0427976 0 20900 -3.043029 -3.043029 -0.19124636 -0.17363059 0.24169402 -0.6418025 -3.043029 0 21000 -3.0430336 -3.0430336 -0.26736132 -0.45576794 -0.28417637 -0.062139665 -3.0430336 0 21100 -3.0430352 -3.0430352 0.29460245 0.24829902 0.048938419 0.58656991 -3.0430352 0 21200 -3.0430363 -3.0430363 0.085954309 0.07406176 0.14083011 0.042971051 -3.0430363 0 21300 -3.0430364 -3.0430364 -0.012272899 -0.006715036 -0.013969453 -0.016134209 -3.0430364 0 21400 -3.0430364 -3.0430364 0.00048565109 0.00074011573 -0.00090744388 0.0016242814 -3.0430364 0 21500 -3.0430364 -3.0430364 0.00013452293 0.00047228725 0.00025410838 -0.00032282684 -3.0430364 0 21518 -3.0430364 -3.0430364 -3.302415e-06 3.4563359e-05 -8.9398439e-05 4.4927835e-05 -3.0430364 0 Loop time of 39.5611 on 1 procs for 705 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.042797564 -3.04303639936 -3.04303639936 Force two-norm initial, final = 0.0359959 1.77989e-07 Force max component initial, final = 0.0348142 1.22722e-07 Final line search alpha, max atom move = 0.5 6.13611e-08 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.653 | 38.653 | 38.653 | 0.0 | 97.70 Neigh | 0.0091479 | 0.0091479 | 0.0091479 | 0.0 | 0.02 Comm | 0.16824 | 0.16824 | 0.16824 | 0.0 | 0.43 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.00 Other | | 0.7292 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146494 ave 146494 max 146494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146494 Ave neighs/atom = 1262.88 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 : 21518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21518 -3.041211 -3.041211 7.014261 -0.97604231 -0.05331685 22.072142 -3.041211 0 21600 -3.0413873 -3.0413873 0.0052389542 -0.68381715 -0.11830478 0.8178388 -3.0413873 0 21700 -3.0413918 -3.0413918 -0.17240812 -0.29648463 -0.29897061 0.078230863 -3.0413918 0 21800 -3.0413926 -3.0413926 0.017932703 0.0038466417 -0.12150155 0.17145302 -3.0413926 0 21900 -3.0413929 -3.0413929 0.024410145 0.0058262429 0.0015938255 0.065810368 -3.0413929 0 22000 -3.041393 -3.041393 -0.0024025939 -0.0018615028 -0.001837109 -0.00350917 -3.041393 0 22100 -3.041393 -3.041393 0.00010965218 0.00011334712 8.7974378e-05 0.00012763505 -3.041393 0 22200 -3.041393 -3.041393 -6.572296e-06 -5.4099256e-06 -5.688356e-06 -8.6186064e-06 -3.041393 0 22222 -3.041393 -3.041393 5.502257e-08 2.073424e-07 2.7822772e-07 -3.2050241e-07 -3.041393 0 Loop time of 39.6225 on 1 procs for 704 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0412109738 -3.04139296142 -3.04139296142 Force two-norm initial, final = 0.0313239 1.12298e-09 Force max component initial, final = 0.0303015 4.39996e-10 Final line search alpha, max atom move = 0.5 2.19998e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.892 | 38.892 | 38.892 | 0.0 | 98.16 Neigh | 0.010013 | 0.010013 | 0.010013 | 0.0 | 0.03 Comm | 0.20882 | 0.20882 | 0.20882 | 0.0 | 0.53 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.00 Other | | 0.51 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146494 ave 146494 max 146494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146494 Ave neighs/atom = 1262.88 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 : 22222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22222 -3.0398844 -3.0398844 5.8781911 -1.0757018 0.0078476983 18.702427 -3.0398844 0 22300 -3.0400114 -3.0400114 0.42202967 -0.42897304 -0.069576966 1.764639 -3.0400114 0 22400 -3.0400159 -3.0400159 -0.17410981 -0.39040389 0.3716239 -0.50354945 -3.0400159 0 22500 -3.0400163 -3.0400163 0.014938968 -0.013139084 -0.059213971 0.11716996 -3.0400163 0 22600 -3.0400163 -3.0400163 -0.096287444 -0.14395425 -0.070889293 -0.074018787 -3.0400163 0 22700 -3.0400163 -3.0400163 0.0010781361 -0.0067303001 0.0028616534 0.0071030549 -3.0400163 0 22800 -3.0400163 -3.0400163 1.9273868e-05 3.4605763e-05 9.667675e-05 -7.3460909e-05 -3.0400163 0 22900 -3.0400163 -3.0400163 -1.2731039e-05 -7.2739837e-06 -1.7009204e-05 -1.3909929e-05 -3.0400163 0 22928 -3.0400163 -3.0400163 -3.6406379e-09 -2.5386549e-07 2.6300897e-07 -2.0065396e-08 -3.0400163 0 Loop time of 39.6765 on 1 procs for 706 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03988439818 -3.04001634104 -3.04001634104 Force two-norm initial, final = 0.0265527 2.38964e-09 Force max component initial, final = 0.0256881 5.41794e-10 Final line search alpha, max atom move = 0.5 2.70897e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.825 | 38.825 | 38.825 | 0.0 | 97.85 Neigh | 0.03515 | 0.03515 | 0.03515 | 0.0 | 0.09 Comm | 0.24724 | 0.24724 | 0.24724 | 0.0 | 0.62 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.00 Other | | 0.5679 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146526 ave 146526 max 146526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146526 Ave neighs/atom = 1263.16 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 : 22928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22928 -3.0388039 -3.0388039 4.7689085 -1.060932 0.030911858 15.336746 -3.0388039 0 23000 -3.0388889 -3.0388889 0.83166003 1.476373 0.19411771 0.82448938 -3.0388889 0 23100 -3.0388933 -3.0388933 0.25822954 0.47698869 0.0089755864 0.28872433 -3.0388933 0 23200 -3.038894 -3.038894 -0.032721493 -0.10622126 0.041682437 -0.033625651 -3.038894 0 23300 -3.038894 -3.038894 -0.04122713 -0.064794686 -0.016398666 -0.042488039 -3.038894 0 23400 -3.0388941 -3.0388941 0.0066787959 -0.036917656 0.035837895 0.021116149 -3.0388941 0 23500 -3.0388941 -3.0388941 -0.0045908314 0.012351844 -0.013441988 -0.012682351 -3.0388941 0 23600 -3.0388941 -3.0388941 0.0043971791 0.0037771182 0.0047483517 0.0046660673 -3.0388941 0 23700 -3.0388941 -3.0388941 0.00011682414 -0.0017992951 0.0013212868 0.00082848071 -3.0388941 0 23800 -3.0388941 -3.0388941 -5.6039926e-06 -0.00073700031 0.00074997071 -2.9782381e-05 -3.0388941 0 23900 -3.0388941 -3.0388941 -5.8105665e-05 -0.00017158654 0.00037712276 -0.00037985322 -3.0388941 0 23990 -3.0388941 -3.0388941 -2.6535647e-08 4.3431886e-07 -2.176448e-07 -2.96281e-07 -3.0388941 0 Loop time of 59.8221 on 1 procs for 1062 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03880386187 -3.03889407672 -3.03889407672 Force two-norm initial, final = 0.0217889 3.54451e-08 Force max component initial, final = 0.0210743 9.67001e-09 Final line search alpha, max atom move = 0.5 4.83501e-09 Iterations, force evaluations = 1062 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.482 | 58.482 | 58.482 | 0.0 | 97.76 Neigh | 0.032058 | 0.032058 | 0.032058 | 0.0 | 0.05 Comm | 0.2541 | 0.2541 | 0.2541 | 0.0 | 0.42 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0019581 | 0.0019581 | 0.0019581 | 0.0 | 0.00 Other | | 1.052 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146476 ave 146476 max 146476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146476 Ave neighs/atom = 1262.72 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 : 23990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23990 -3.0379556 -3.0379556 3.7445941 -0.9209544 0.042982612 12.111754 -3.0379556 0 24000 -3.0380011 -3.0380011 0.7186554 1.151154 0.30802814 0.69678406 -3.0380011 0 24100 -3.0380115 -3.0380115 -0.27923777 0.075722188 -0.45134405 -0.46209145 -3.0380115 0 24200 -3.0380123 -3.0380123 -0.17288677 -0.0042880476 -0.31999401 -0.19437826 -3.0380123 0 24300 -3.0380127 -3.0380127 -0.021960189 0.0073104509 -0.023482644 -0.049708373 -3.0380127 0 24400 -3.0380128 -3.0380128 0.061578897 0.057474371 0.088012373 0.039249947 -3.0380128 0 24500 -3.0380128 -3.0380128 0.0001001997 -0.00050933005 9.009153e-05 0.00071983763 -3.0380128 0 24600 -3.0380128 -3.0380128 -6.1840232e-05 -9.0273619e-05 -8.4433679e-05 -1.0813399e-05 -3.0380128 0 24696 -3.0380128 -3.0380128 -8.0341646e-10 1.0357193e-09 -1.2824965e-09 -2.1634722e-09 -3.0380128 0 Loop time of 39.9515 on 1 procs for 706 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03795561048 -3.03801281802 -3.03801281802 Force two-norm initial, final = 0.0172143 4.93895e-10 Force max component initial, final = 0.0166488 1.19486e-10 Final line search alpha, max atom move = 0.5 5.97429e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.01 | 39.01 | 39.01 | 0.0 | 97.64 Neigh | 0.041959 | 0.041959 | 0.041959 | 0.0 | 0.11 Comm | 0.21521 | 0.21521 | 0.21521 | 0.0 | 0.54 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.00 Other | | 0.6829 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146316 ave 146316 max 146316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146316 Ave neighs/atom = 1261.34 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 : 24696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24696 -3.0373272 -3.0373272 2.7612831 -0.72295003 0.040948426 8.9658508 -3.0373272 0 24700 -3.0373363 -3.0373363 -6.1774496 -10.383748 -10.767331 2.6187306 -3.0373363 0 24800 -3.0373589 -3.0373589 -0.050819638 0.14888214 0.063240931 -0.36458199 -3.0373589 0 24900 -3.0373595 -3.0373595 0.00084033076 -0.023197042 -0.016296259 0.042014293 -3.0373595 0 25000 -3.0373595 -3.0373595 0.0034293293 0.028395122 0.0072852316 -0.025392366 -3.0373595 0 25100 -3.0373596 -3.0373596 -0.0071612463 -0.0085843097 -0.0086361156 -0.0042633135 -3.0373596 0 25200 -3.0373596 -3.0373596 0.0051028186 0.0026089552 0.0027208567 0.0099786439 -3.0373596 0 25300 -3.0373596 -3.0373596 -7.5627332e-06 4.4007615e-05 2.9619227e-05 -9.6315041e-05 -3.0373596 0 25399 -3.0373596 -3.0373596 3.7292585e-06 3.7740268e-06 4.7956998e-06 2.6180489e-06 -3.0373596 0 Loop time of 39.6961 on 1 procs for 703 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03732723908 -3.03735956134 -3.03735956134 Force two-norm initial, final = 0.0127522 2.23201e-08 Force max component initial, final = 0.012328 6.59535e-09 Final line search alpha, max atom move = 0.5 3.29768e-09 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.693 | 38.693 | 38.693 | 0.0 | 97.47 Neigh | 0.009887 | 0.009887 | 0.009887 | 0.0 | 0.02 Comm | 0.2867 | 0.2867 | 0.2867 | 0.0 | 0.72 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.040622 | 0.040622 | 0.040622 | 0.0 | 0.10 Other | | 0.6655 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146301 ave 146301 max 146301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146301 Ave neighs/atom = 1261.22 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 : 25399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25399 -3.0369089 -3.0369089 1.7989541 -0.53807813 0.0083354033 5.9266052 -3.0369089 0 25400 -3.0369097 -3.0369097 -1.1660188 -1.3957098 -1.2606576 -0.84168911 -3.0369097 0 25500 -3.0369236 -3.0369236 -0.046201575 0.021208259 -0.1024725 -0.057340485 -3.0369236 0 25600 -3.0369238 -3.0369238 -0.056558668 -0.17472289 0.034565701 -0.029518819 -3.0369238 0 25700 -3.0369239 -3.0369239 -0.005004768 -0.0047985386 -0.013279539 0.003063774 -3.0369239 0 25800 -3.0369239 -3.0369239 0.0054632831 0.0083562074 0.0074572664 0.00057637558 -3.0369239 0 25900 -3.0369239 -3.0369239 0.00082469405 0.00014532132 9.4881286e-05 0.0022338795 -3.0369239 0 26000 -3.0369239 -3.0369239 -0.00033151109 -0.00036199289 -0.00035605197 -0.00027648842 -3.0369239 0 26100 -3.0369239 -3.0369239 2.1703237e-06 4.8498912e-06 5.4281972e-06 -3.7671172e-06 -3.0369239 0 26200 -3.0369239 -3.0369239 2.3946361e-06 6.0536206e-06 1.560758e-06 -4.3047022e-07 -3.0369239 0 26300 -3.0369239 -3.0369239 1.4992424e-07 6.7850119e-07 -8.0724212e-07 5.7851364e-07 -3.0369239 0 26400 -3.0369239 -3.0369239 -1.1588199e-07 -1.339262e-07 -1.1954673e-07 -9.4173032e-08 -3.0369239 0 26494 -3.0369239 -3.0369239 -4.4215137e-08 3.5390724e-08 -1.3990644e-07 -2.8129699e-08 -3.0369239 0 Loop time of 61.8248 on 1 procs for 1095 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0369088876 -3.03692387591 -3.03692387591 Force two-norm initial, final = 0.00844769 2.03214e-10 Force max component initial, final = 0.00815083 1.92438e-10 Final line search alpha, max atom move = 1 1.92438e-10 Iterations, force evaluations = 1095 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.549 | 60.549 | 60.549 | 0.0 | 97.94 Neigh | 0.025784 | 0.025784 | 0.025784 | 0.0 | 0.04 Comm | 0.29071 | 0.29071 | 0.29071 | 0.0 | 0.47 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.0020235 | 0.0020235 | 0.0020235 | 0.0 | 0.00 Other | | 0.9564 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146309 ave 146309 max 146309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146309 Ave neighs/atom = 1261.28 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26494 -3.0366942 -3.0366942 0.94997519 -0.24150998 0.023095864 3.0683397 -3.0366942 0 26500 -3.0366974 -3.0366974 0.092422448 0.19463334 0.062920662 0.019713342 -3.0366974 0 26600 -3.0366989 -3.0366989 -0.0042932317 0.075358966 -0.020998775 -0.067239886 -3.0366989 0 26700 -3.036699 -3.036699 -0.001002228 -0.0054006545 -0.0028490727 0.0052430434 -3.036699 0 26800 -3.036699 -3.036699 -0.00032327557 -0.00012361585 2.1336895e-05 -0.00086754777 -3.036699 0 26847 -3.036699 -3.036699 -5.1188633e-06 -2.5294555e-05 1.2908785e-05 -2.9708198e-06 -3.036699 0 Loop time of 20.0104 on 1 procs for 353 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03669421928 -3.03669897464 -3.03669897464 Force two-norm initial, final = 0.0043913 5.66857e-08 Force max component initial, final = 0.00422049 3.47954e-08 Final line search alpha, max atom move = 0.5 1.73977e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.482 | 19.482 | 19.482 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18786 | 0.18786 | 0.18786 | 0.0 | 0.94 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.00 Other | | 0.3395 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146278 ave 146278 max 146278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146278 Ave neighs/atom = 1261.02 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 : 26847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26847 -3.0366798 -3.0366798 0.073232349 -0.010687411 -0.0095794525 0.23996391 -3.0366798 0 26900 -3.0366807 -3.0366807 0.0093991205 0.0063748586 0.07695323 -0.055130728 -3.0366807 0 27000 -3.0366808 -3.0366808 -0.068809683 -0.10449436 -0.060033925 -0.041900765 -3.0366808 0 27100 -3.0366808 -3.0366808 -0.0033977461 -0.0015293372 -0.0089451978 0.00028129653 -3.0366808 0 27200 -3.0366808 -3.0366808 -0.00011095464 0.001230572 -0.00082167724 -0.00074175871 -3.0366808 0 27207 -3.0366808 -3.0366808 1.8242373e-05 0.00022568975 7.8400935e-05 -0.00024936357 -3.0366808 0 Loop time of 20.4725 on 1 procs for 360 steps with 116 atoms 32.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03667977405 -3.03668078788 -3.03668078788 Force two-norm initial, final = 0.000626002 4.98137e-07 Force max component initial, final = 0.000330095 3.43025e-07 Final line search alpha, max atom move = 1 3.43025e-07 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.922 | 19.922 | 19.922 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17447 | 0.17447 | 0.17447 | 0.0 | 0.85 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.00 Other | | 0.375 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146197 ave 146197 max 146197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146197 Ave neighs/atom = 1260.32 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 : 27207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27207 -3.0368656 -3.0368656 -0.75977211 0.20969714 -0.019650795 -2.4693627 -3.0368656 0 27300 -3.036869 -3.036869 -0.05877495 -0.076089783 0.0094597718 -0.10969484 -3.036869 0 27400 -3.0368691 -3.0368691 -0.045964303 0.0099721079 -0.020558684 -0.12730633 -3.0368691 0 27500 -3.0368692 -3.0368692 -0.0055340357 0.024241469 -0.012632238 -0.028211339 -3.0368692 0 27600 -3.0368692 -3.0368692 0.00040699245 0.0012013565 -0.0011620652 0.001181686 -3.0368692 0 27700 -3.0368692 -3.0368692 0.001501178 -0.00017566055 0.0062127618 -0.0015335672 -3.0368692 0 27800 -3.0368692 -3.0368692 -3.9392017e-06 -6.2212231e-06 -5.6959778e-06 9.9595713e-08 -3.0368692 0 27900 -3.0368692 -3.0368692 3.8814682e-06 2.2842789e-06 2.1307251e-06 7.2294006e-06 -3.0368692 0 27917 -3.0368692 -3.0368692 1.3745927e-09 -3.545316e-09 1.126189e-08 -3.5927956e-09 -3.0368692 0 Loop time of 40.0438 on 1 procs for 710 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03686563537 -3.03686917196 -3.03686917196 Force two-norm initial, final = 0.0035463 5.93299e-10 Force max component initial, final = 0.00339688 1.41605e-10 Final line search alpha, max atom move = 0.5 7.08026e-11 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.144 | 39.144 | 39.144 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23523 | 0.23523 | 0.23523 | 0.0 | 0.59 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.00 Other | | 0.6625 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146173 ave 146173 max 146173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146173 Ave neighs/atom = 1260.11 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 : 27917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27917 -3.037255 -3.037255 -1.5644372 0.46291779 -0.028029287 -5.1282002 -3.037255 0 28000 -3.0372665 -3.0372665 0.19324924 0.05077517 0.035103104 0.49386946 -3.0372665 0 28100 -3.037267 -3.037267 -0.054981964 -0.1391183 -0.11078404 0.084956457 -3.037267 0 28200 -3.0372671 -3.0372671 -0.046848238 -0.030407673 -0.023221655 -0.086915386 -3.0372671 0 28300 -3.0372671 -3.0372671 0.070409112 0.083173098 0.095801597 0.032252641 -3.0372671 0 28400 -3.0372672 -3.0372672 -0.0024699912 0.001281264 -0.0070730111 -0.0016182266 -3.0372672 0 28500 -3.0372672 -3.0372672 -7.5685972e-05 -0.00010724358 -0.00028805981 0.00016824547 -3.0372672 0 28517 -3.0372672 -3.0372672 -0.00040136176 -0.00068420453 -0.00015907366 -0.0003608071 -3.0372672 0 Loop time of 34.0102 on 1 procs for 600 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03725495844 -3.03726716249 -3.03726716249 Force two-norm initial, final = 0.00730867 1.21701e-06 Force max component initial, final = 0.00705395 9.41002e-07 Final line search alpha, max atom move = 1 9.41002e-07 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.28 | 33.28 | 33.28 | 0.0 | 97.85 Neigh | 0.004998 | 0.004998 | 0.004998 | 0.0 | 0.01 Comm | 0.32739 | 0.32739 | 0.32739 | 0.0 | 0.96 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.040924 | 0.040924 | 0.040924 | 0.0 | 0.12 Other | | 0.357 | | | 1.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145956 ave 145956 max 145956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145956 Ave neighs/atom = 1258.24 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 : 28517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28517 -3.0378541 -3.0378541 -2.3913472 0.64005792 -0.051211727 -7.7628878 -3.0378541 0 28600 -3.0378809 -3.0378809 0.04637365 0.082636324 -0.0040148762 0.060499503 -3.0378809 0 28700 -3.0378812 -3.0378812 0.012456676 8.8856165e-05 0.015947753 0.02133342 -3.0378812 0 28800 -3.0378812 -3.0378812 0.0046486903 0.0012071612 0.0092694381 0.0034694717 -3.0378812 0 28900 -3.0378812 -3.0378812 0.0017405775 0.0011517787 0.0014055269 0.002664427 -3.0378812 0 29000 -3.0378812 -3.0378812 -1.7348297e-05 -4.6927328e-06 8.9547985e-07 -4.8247637e-05 -3.0378812 0 29100 -3.0378812 -3.0378812 1.6109169e-06 1.2401821e-06 9.3434538e-07 2.6582231e-06 -3.0378812 0 29200 -3.0378812 -3.0378812 -1.0454088e-08 6.0415976e-09 -3.8829248e-11 -3.7365032e-08 -3.0378812 0 29255 -3.0378812 -3.0378812 8.4656121e-10 2.3331073e-10 -6.8902511e-10 2.995398e-09 -3.0378812 0 Loop time of 41.6387 on 1 procs for 738 steps with 116 atoms 32.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03785408286 -3.03788120598 -3.03788120598 Force two-norm initial, final = 0.011041 4.85696e-12 Force max component initial, final = 0.0106766 4.11966e-12 Final line search alpha, max atom move = 0.5 2.05983e-12 Iterations, force evaluations = 738 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.95 | 40.95 | 40.95 | 0.0 | 98.35 Neigh | 0.004076 | 0.004076 | 0.004076 | 0.0 | 0.01 Comm | 0.18273 | 0.18273 | 0.18273 | 0.0 | 0.44 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.00 Other | | 0.4999 | | | 1.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146388 ave 146388 max 146388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146388 Ave neighs/atom = 1261.97 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29255 -3.0386726 -3.0386726 -3.2094837 0.77700911 -0.056508768 -10.348951 -3.0386726 0 29300 -3.0387187 -3.0387187 -0.36499263 0.031169986 0.041583172 -1.167731 -3.0387187 0 29400 -3.0387208 -3.0387208 -0.089047825 0.094192516 -0.11921249 -0.2421235 -3.0387208 0 29500 -3.038721 -3.038721 -0.11581315 -0.037798773 -0.079855627 -0.22978506 -3.038721 0 29600 -3.0387211 -3.0387211 -0.032956264 -0.039322427 -0.010845184 -0.048701183 -3.0387211 0 29700 -3.0387211 -3.0387211 -0.01675929 -0.017780938 -0.02063096 -0.011865971 -3.0387211 0 29800 -3.0387211 -3.0387211 8.1702725e-05 7.7948794e-05 7.4667071e-05 9.2492309e-05 -3.0387211 0 29850 -3.0387211 -3.0387211 6.4598673e-07 1.3894258e-05 2.0301316e-05 -3.2257614e-05 -3.0387211 0 Loop time of 33.6361 on 1 procs for 595 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03867263304 -3.03872108157 -3.03872108157 Force two-norm initial, final = 0.0147058 9.43605e-08 Force max component initial, final = 0.0142304 4.43557e-08 Final line search alpha, max atom move = 1 4.43557e-08 Iterations, force evaluations = 595 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.017 | 33.017 | 33.017 | 0.0 | 98.16 Neigh | 0.0050092 | 0.0050092 | 0.0050092 | 0.0 | 0.01 Comm | 0.13244 | 0.13244 | 0.13244 | 0.0 | 0.39 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.00 Other | | 0.4804 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146648 ave 146648 max 146648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146648 Ave neighs/atom = 1264.21 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 : 29850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29850 -3.0397231 -3.0397231 -4.0280383 0.86864744 -0.042319262 -12.910443 -3.0397231 0 29900 -3.039796 -3.039796 -1.1438965 -1.843646 -0.94072947 -0.64731413 -3.039796 0 30000 -3.0397994 -3.0397994 -0.038806434 0.010209509 -0.077261385 -0.049367425 -3.0397994 0 30100 -3.0397994 -3.0397994 -0.0047895494 -0.051446389 0.054027624 -0.016949884 -3.0397994 0 30200 -3.0397995 -3.0397995 0.0011683411 0.0038883456 -0.0041394194 0.0037560971 -3.0397995 0 30271 -3.0397995 -3.0397995 -0.00027442483 -0.00041065291 -0.00037508697 -3.7534609e-05 -3.0397995 0 Loop time of 23.6121 on 1 procs for 421 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03972308155 -3.03979947884 -3.03979947884 Force two-norm initial, final = 0.0183337 8.26455e-07 Force max component initial, final = 0.0177476 5.64299e-07 Final line search alpha, max atom move = 0.5 2.8215e-07 Iterations, force evaluations = 421 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.051 | 23.051 | 23.051 | 0.0 | 97.62 Neigh | 0.05231 | 0.05231 | 0.05231 | 0.0 | 0.22 Comm | 0.11323 | 0.11323 | 0.11323 | 0.0 | 0.48 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.00 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.00 Other | | 0.3948 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146738 ave 146738 max 146738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146738 Ave neighs/atom = 1264.98 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 : 30271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30271 -3.0410188 -3.0410188 -4.846669 0.88613539 -0.023463018 -15.402679 -3.0410188 0 30300 -3.041123 -3.041123 0.044718171 1.4997733 -0.28122485 -1.084394 -3.041123 0 30400 -3.0411296 -3.0411296 0.076183281 -0.065932797 0.0060940393 0.2883886 -3.0411296 0 30500 -3.0411297 -3.0411297 -0.0015073538 -0.030619516 -0.031100981 0.057198436 -3.0411297 0 30600 -3.0411298 -3.0411298 -0.0030942945 -0.0139773 -0.016756636 0.021451053 -3.0411298 0 30700 -3.0411298 -3.0411298 -0.00030810996 -0.00033144104 9.9473262e-05 -0.00069236212 -3.0411298 0 30800 -3.0411298 -3.0411298 0.0001338733 7.1672956e-05 0.00017679581 0.00015315113 -3.0411298 0 30900 -3.0411298 -3.0411298 -4.9902357e-07 -3.0046658e-07 -3.1918812e-07 -8.7741601e-07 -3.0411298 0 30982 -3.0411298 -3.0411298 6.6469026e-10 -7.8636371e-08 2.5464297e-08 5.5166145e-08 -3.0411298 0 Loop time of 39.9897 on 1 procs for 711 steps with 116 atoms 32.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04101875833 -3.04112975887 -3.04112975887 Force two-norm initial, final = 0.0218629 1.72839e-10 Force max component initial, final = 0.0211663 1.08012e-10 Final line search alpha, max atom move = 0.5 5.4006e-11 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.092 | 39.092 | 39.092 | 0.0 | 97.76 Neigh | 0.0040698 | 0.0040698 | 0.0040698 | 0.0 | 0.01 Comm | 0.22621 | 0.22621 | 0.22621 | 0.0 | 0.57 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.00 Other | | 0.6655 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146782 ave 146782 max 146782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146782 Ave neighs/atom = 1265.36 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30982 -3.0425729 -3.0425729 -5.6793258 0.79761965 0.0063347524 -17.841932 -3.0425729 0 31000 -3.042706 -3.042706 -0.41493472 -0.21747635 -0.24496704 -0.78236078 -3.042706 0 31100 -3.0427248 -3.0427248 0.030194492 0.056161279 0.060507244 -0.026085046 -3.0427248 0 31200 -3.0427249 -3.0427249 0.014116295 0.022337981 0.002776513 0.01723439 -3.0427249 0 31300 -3.0427249 -3.0427249 0.00049478127 -1.8586665e-06 0.00067801778 0.0008081847 -3.0427249 0 31338 -3.0427249 -3.0427249 9.8854164e-06 4.9951982e-06 7.7382013e-06 1.692285e-05 -3.0427249 0 Loop time of 20.0574 on 1 procs for 356 steps with 116 atoms 32.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04257294793 -3.04272488967 -3.04272488967 Force two-norm initial, final = 0.0253125 4.49481e-07 Force max component initial, final = 0.0245081 9.67885e-08 Final line search alpha, max atom move = 0.5 4.83943e-08 Iterations, force evaluations = 356 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.659 | 19.659 | 19.659 | 0.0 | 98.01 Neigh | 0.037717 | 0.037717 | 0.037717 | 0.0 | 0.19 Comm | 0.067474 | 0.067474 | 0.067474 | 0.0 | 0.34 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.00 Other | | 0.2926 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146626 ave 146626 max 146626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146626 Ave neighs/atom = 1264.02 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 : 31338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31338 -3.0443947 -3.0443947 -6.5375979 0.5271514 0.058553346 -20.198498 -3.0443947 0 31400 -3.0445864 -3.0445864 0.21716112 0.14003504 0.51004892 0.0013994045 -3.0445864 0 31500 -3.0445927 -3.0445927 0.054892321 0.079519897 0.11076078 -0.02560371 -3.0445927 0 31600 -3.0445928 -3.0445928 0.13675863 0.30324803 0.042688022 0.06433985 -3.0445928 0 31700 -3.0445929 -3.0445929 -0.011217929 2.0035438e-05 -0.0041765126 -0.029497311 -3.0445929 0 31800 -3.0445929 -3.0445929 0.001176259 -0.00058139631 -0.00024570109 0.0043558745 -3.0445929 0 31900 -3.0445929 -3.0445929 -0.00090835241 0.00029479864 0.00039983665 -0.0034196925 -3.0445929 0 32000 -3.0445929 -3.0445929 8.856376e-05 -1.0814948e-05 -5.5555353e-05 0.00033206158 -3.0445929 0 32049 -3.0445929 -3.0445929 7.3425785e-08 -7.7966228e-06 1.0391756e-05 -2.3748563e-06 -3.0445929 0 Loop time of 40.1734 on 1 procs for 711 steps with 116 atoms 32.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04439468854 -3.04459286709 -3.04459286709 Force two-norm initial, final = 0.0286386 2.87226e-08 Force max component initial, final = 0.0277318 1.42606e-08 Final line search alpha, max atom move = 0.5 7.13032e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.291 | 39.291 | 39.291 | 0.0 | 97.80 Neigh | 0.04099 | 0.04099 | 0.04099 | 0.0 | 0.10 Comm | 0.22595 | 0.22595 | 0.22595 | 0.0 | 0.56 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.021457 | 0.021457 | 0.021457 | 0.0 | 0.05 Other | | 0.5942 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146699 ave 146699 max 146699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146699 Ave neighs/atom = 1264.65 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 : 32049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32049 -3.0464831 -3.0464831 -7.292634 0.14538401 0.20947303 -22.232759 -3.0464831 0 32100 -3.0467224 -3.0467224 -0.34351676 2.0093268 -1.4057244 -1.6341526 -3.0467224 0 32200 -3.0467284 -3.0467284 0.093452258 0.26815122 0.064568074 -0.052362521 -3.0467284 0 32300 -3.0467288 -3.0467288 -0.095128087 -0.11569301 -0.14860122 -0.02109003 -3.0467288 0 32400 -3.0467288 -3.0467288 -0.014005714 -0.0017967141 -0.033221153 -0.0069992756 -3.0467288 0 32500 -3.0467289 -3.0467289 0.010102071 0.002391637 0.01408043 0.013834146 -3.0467289 0 32600 -3.0467289 -3.0467289 0.001969796 0.0042426995 -0.00096948313 0.0026361716 -3.0467289 0 32700 -3.0467289 -3.0467289 -8.7941848e-05 0.00028877339 -0.00035815429 -0.00019444464 -3.0467289 0 32754 -3.0467289 -3.0467289 -8.9563786e-07 -3.1949912e-05 3.8525363e-05 -9.2623644e-06 -3.0467289 0 Loop time of 39.8844 on 1 procs for 705 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04648311754 -3.04672886545 -3.04672886545 Force two-norm initial, final = 0.0315232 7.26126e-08 Force max component initial, final = 0.0305082 5.28373e-08 Final line search alpha, max atom move = 0.5 2.64187e-08 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.977 | 38.977 | 38.977 | 0.0 | 97.73 Neigh | 0.046993 | 0.046993 | 0.046993 | 0.0 | 0.12 Comm | 0.29157 | 0.29157 | 0.29157 | 0.0 | 0.73 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.00 Other | | 0.567 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146942 ave 146942 max 146942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146942 Ave neighs/atom = 1266.74 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 : 32754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32754 -3.0488142 -3.0488142 -7.9450212 -0.46823099 0.43154852 -23.798381 -3.0488142 0 32800 -3.0490749 -3.0490749 1.4683382 1.3366177 2.9894964 0.078900599 -3.0490749 0 32900 -3.0491006 -3.0491006 -0.52943491 -1.1494915 -0.57230771 0.1334945 -3.0491006 0 33000 -3.0491022 -3.0491022 0.024708028 0.030914413 0.062644316 -0.019434646 -3.0491022 0 33100 -3.0491022 -3.0491022 -0.066324875 -0.1972803 -0.092298349 0.090604026 -3.0491022 0 33200 -3.0491022 -3.0491022 -0.064348929 -0.078978049 -0.038517283 -0.075551455 -3.0491022 0 33300 -3.0491023 -3.0491023 -0.0042311774 0.0027347163 -0.0060145618 -0.0094136868 -3.0491023 0 33400 -3.0491023 -3.0491023 -0.00043647611 -0.00060350837 0.0012271396 -0.0019330595 -3.0491023 0 33458 -3.0491023 -3.0491023 8.5725991e-06 -6.33632e-06 -3.2700072e-06 3.5324125e-05 -3.0491023 0 Loop time of 39.725 on 1 procs for 704 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04881417158 -3.04910226067 -3.04910226067 Force two-norm initial, final = 0.0337634 8.83236e-08 Force max component initial, final = 0.0326372 4.84462e-08 Final line search alpha, max atom move = 0.5 2.42231e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.977 | 38.977 | 38.977 | 0.0 | 98.12 Neigh | 0.029897 | 0.029897 | 0.029897 | 0.0 | 0.08 Comm | 0.27817 | 0.27817 | 0.27817 | 0.0 | 0.70 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.00 Other | | 0.438 | | | 1.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147042 ave 147042 max 147042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147042 Ave neighs/atom = 1267.6 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 : 33458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33458 -3.0513235 -3.0513235 -8.3386897 -1.3031108 0.80967356 -24.522632 -3.0513235 0 33500 -3.0516224 -3.0516224 -0.528833 -0.72683876 -0.16818127 -0.69147898 -3.0516224 0 33600 -3.0516367 -3.0516367 0.0013576344 0.14492611 -0.22346772 0.082614515 -3.0516367 0 33700 -3.0516368 -3.0516368 0.0014929752 0.031440398 -0.012239666 -0.014721806 -3.0516368 0 33800 -3.0516368 -3.0516368 -0.00079896146 0.00010066827 -0.0028897118 0.00039215913 -3.0516368 0 33894 -3.0516368 -3.0516368 -5.1253851e-05 0.00095302932 -0.00041940028 -0.00068739059 -3.0516368 0 Loop time of 24.7361 on 1 procs for 436 steps with 116 atoms 32.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0513235101 -3.05163679713 -3.05163679713 Force two-norm initial, final = 0.0348605 1.92796e-06 Force max component initial, final = 0.0336094 1.30519e-06 Final line search alpha, max atom move = 1 1.30519e-06 Iterations, force evaluations = 436 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.285 | 24.285 | 24.285 | 0.0 | 98.18 Neigh | 0.06702 | 0.06702 | 0.06702 | 0.0 | 0.27 Comm | 0.12444 | 0.12444 | 0.12444 | 0.0 | 0.50 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.00 Other | | 0.2588 | | | 1.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 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 : 33894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33894 -3.0538826 -3.0538826 -8.3135052 -2.3712089 1.4281598 -23.997466 -3.0538826 0 33900 -3.0540879 -3.0540879 -1.5209239 -2.0032705 -1.5203424 -1.0391588 -3.0540879 0 34000 -3.0541815 -3.0541815 -0.14833682 0.689358 0.46469774 -1.5990662 -3.0541815 0 34100 -3.0541882 -3.0541882 -0.013850354 -0.2383534 0.049678859 0.14712348 -3.0541882 0 34200 -3.0541885 -3.0541885 -0.021433299 -0.10731131 -0.0025642949 0.045575709 -3.0541885 0 34300 -3.0541885 -3.0541885 0.036516228 0.043485782 0.015413919 0.050648983 -3.0541885 0 34400 -3.0541885 -3.0541885 0.016981037 -0.009776856 0.027528596 0.033191372 -3.0541885 0 34500 -3.0541885 -3.0541885 0.00015049156 -7.7638391e-06 -0.0017201428 0.0021793813 -3.0541885 0 34600 -3.0541885 -3.0541885 7.8619463e-05 7.7725543e-05 7.9698215e-05 7.843463e-05 -3.0541885 0 34700 -3.0541885 -3.0541885 0.00033799907 0.00038573447 0.00037121984 0.00025704289 -3.0541885 0 34800 -3.0541885 -3.0541885 7.5165468e-06 9.7200246e-06 4.4069817e-06 8.4226342e-06 -3.0541885 0 34900 -3.0541885 -3.0541885 4.948676e-07 7.6550869e-07 -4.4344332e-08 7.6343845e-07 -3.0541885 0 34949 -3.0541885 -3.0541885 2.8249561e-08 4.2836677e-08 4.1079595e-08 8.3241204e-10 -3.0541885 0 Loop time of 59.7762 on 1 procs for 1055 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05388259793 -3.05418854389 -3.05418854389 Force two-norm initial, final = 0.0342812 1.0407e-10 Force max component initial, final = 0.0328688 5.86313e-11 Final line search alpha, max atom move = 0.5 2.93157e-11 Iterations, force evaluations = 1055 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.572 | 58.572 | 58.572 | 0.0 | 97.98 Neigh | 0.087307 | 0.087307 | 0.087307 | 0.0 | 0.15 Comm | 0.31531 | 0.31531 | 0.31531 | 0.0 | 0.53 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0019426 | 0.0019426 | 0.0019426 | 0.0 | 0.00 Other | | 0.7997 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147130 ave 147130 max 147130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147130 Ave neighs/atom = 1268.36 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 : 34949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34949 -3.0562801 -3.0562801 -7.6608112 -3.6454331 2.3050742 -21.642075 -3.0562801 0 35000 -3.0565106 -3.0565106 -0.07912531 -1.932975 -0.038274313 1.7338733 -3.0565106 0 35100 -3.0565293 -3.0565293 0.71114357 0.9037018 1.1028569 0.12687199 -3.0565293 0 35200 -3.0565333 -3.0565333 -0.21703819 -0.15451561 -0.30832234 -0.18827664 -3.0565333 0 35300 -3.0565336 -3.0565336 0.0054345002 0.01584575 0.017499796 -0.017042046 -3.0565336 0 35400 -3.0565337 -3.0565337 0.011096766 0.015555703 0.018522512 -0.00078791713 -3.0565337 0 35500 -3.0565338 -3.0565338 0.004582912 0.016105235 0.017609689 -0.019966188 -3.0565338 0 35600 -3.0565338 -3.0565338 -4.4001625e-06 3.3897406e-05 1.9137813e-05 -6.6235706e-05 -3.0565338 0 35610 -3.0565338 -3.0565338 -0.00043462631 -0.00059642355 -0.00068323426 -2.4221126e-05 -3.0565338 0 Loop time of 37.5834 on 1 procs for 661 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05628013893 -3.05653376431 -3.05653376431 Force two-norm initial, final = 0.0313147 1.24604e-06 Force max component initial, final = 0.0296248 9.34687e-07 Final line search alpha, max atom move = 1 9.34687e-07 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.526 | 36.526 | 36.526 | 0.0 | 97.19 Neigh | 0.023057 | 0.023057 | 0.023057 | 0.0 | 0.06 Comm | 0.3449 | 0.3449 | 0.3449 | 0.0 | 0.92 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.00 Other | | 0.6884 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147330 ave 147330 max 147330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147330 Ave neighs/atom = 1270.09 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 : 35610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35610 -3.0582353 -3.0582353 -6.1539317 -4.8326332 3.4604078 -17.08957 -3.0582353 0 35700 -3.0583973 -3.0583973 0.085995281 0.13556067 0.0459043 0.076520875 -3.0583973 0 35800 -3.0583981 -3.0583981 0.1591056 0.17899935 -0.076472187 0.37478964 -3.0583981 0 35900 -3.0583984 -3.0583984 0.077316913 -0.073639067 0.17246913 0.13312067 -3.0583984 0 36000 -3.0583984 -3.0583984 0.065776895 0.12241855 -0.00095649875 0.075868631 -3.0583984 0 36100 -3.0583984 -3.0583984 0.0015118012 0.0039952216 -0.00094142375 0.0014816057 -3.0583984 0 36200 -3.0583984 -3.0583984 4.1329865e-06 7.9147531e-06 9.7660737e-07 3.5075991e-06 -3.0583984 0 36300 -3.0583984 -3.0583984 3.9383513e-08 5.959795e-08 2.7560434e-08 3.0992154e-08 -3.0583984 0 36314 -3.0583984 -3.0583984 -8.3968234e-09 -4.1200225e-08 2.6894708e-08 -1.0884952e-08 -3.0583984 0 Loop time of 39.8368 on 1 procs for 704 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05823528455 -3.05839843363 -3.05839843363 Force two-norm initial, final = 0.0256474 8.97361e-11 Force max component initial, final = 0.0233809 5.63481e-11 Final line search alpha, max atom move = 0.5 2.8174e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.081 | 39.081 | 39.081 | 0.0 | 98.10 Neigh | 0.013066 | 0.013066 | 0.013066 | 0.0 | 0.03 Comm | 0.16087 | 0.16087 | 0.16087 | 0.0 | 0.40 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.00 Other | | 0.5803 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147354 ave 147354 max 147354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147354 Ave neighs/atom = 1270.29 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 : 36314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36314 -3.0594777 -3.0594777 -3.8944504 -5.7947025 4.7252867 -10.613935 -3.0594777 0 36400 -3.0595474 -3.0595474 0.10655742 0.087998967 0.057095192 0.17457809 -3.0595474 0 36500 -3.0595481 -3.0595481 -0.060700695 -0.060178982 -0.059497771 -0.062425332 -3.0595481 0 36600 -3.0595482 -3.0595482 0.013280738 -0.011081685 0.016664802 0.034259098 -3.0595482 0 36700 -3.0595482 -3.0595482 -0.013677127 -0.00793412 -0.0052200287 -0.027877234 -3.0595482 0 36800 -3.0595482 -3.0595482 -0.0011840458 -0.0006431098 -0.0014020637 -0.001506964 -3.0595482 0 36900 -3.0595482 -3.0595482 -2.7114373e-05 -2.236477e-05 -3.2162281e-05 -2.6816067e-05 -3.0595482 0 37000 -3.0595482 -3.0595482 -3.8736912e-07 -5.9890619e-07 -4.2774145e-07 -1.354597e-07 -3.0595482 0 37019 -3.0595482 -3.0595482 -5.9989522e-10 1.0369417e-08 -3.5661751e-08 2.3492648e-08 -3.0595482 0 Loop time of 40.0066 on 1 procs for 705 steps with 116 atoms 32.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05947772299 -3.05954818896 -3.05954818896 Force two-norm initial, final = 0.0183033 6.59222e-11 Force max component initial, final = 0.0145156 4.87476e-11 Final line search alpha, max atom move = 0.5 2.43738e-11 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.063 | 39.063 | 39.063 | 0.0 | 97.64 Neigh | 0.05398 | 0.05398 | 0.05398 | 0.0 | 0.13 Comm | 0.29826 | 0.29826 | 0.29826 | 0.0 | 0.75 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0013025 | 0.0013025 | 0.0013025 | 0.0 | 0.00 Other | | 0.5895 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147178 ave 147178 max 147178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147178 Ave neighs/atom = 1268.78 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 : 37019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37019 -3.0598849 -3.0598849 -1.2066183 -6.1911819 5.8374471 -3.26612 -3.0598849 0 37100 -3.0599014 -3.0599014 -0.006367481 0.04488176 -0.012296004 -0.051688199 -3.0599014 0 37200 -3.0599017 -3.0599017 -0.020033119 -0.077858703 0.017872387 -0.00011303995 -3.0599017 0 37300 -3.0599018 -3.0599018 0.00028717998 0.0022903584 -0.0021851511 0.00075633266 -3.0599018 0 37381 -3.0599018 -3.0599018 0.00053929597 0.0005261043 0.00053678775 0.00055499587 -3.0599018 0 Loop time of 20.6955 on 1 procs for 362 steps with 116 atoms 32.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05988487441 -3.05990175827 -3.05990175827 Force two-norm initial, final = 0.0126372 1.36309e-06 Force max component initial, final = 0.00846504 7.58851e-07 Final line search alpha, max atom move = 0.5 3.79426e-07 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.295 | 20.295 | 20.295 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14939 | 0.14939 | 0.14939 | 0.0 | 0.72 Output | 0.010808 | 0.010808 | 0.010808 | 0.0 | 0.05 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.00 Other | | 0.2394 | | | 1.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147122 ave 147122 max 147122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147122 Ave neighs/atom = 1268.29 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 : 37381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37381 -3.0597766 -3.0597766 0.4471197 0.07898282 0.065459434 1.1969168 -3.0597766 0 37400 -3.0597771 -3.0597771 -0.024411641 -0.1417939 -0.063839298 0.13239827 -3.0597771 0 37500 -3.0597773 -3.0597773 -0.081474825 -0.089184585 -0.10118282 -0.054057068 -3.0597773 0 37600 -3.0597773 -3.0597773 -0.0075549844 0.0016362374 -0.0054904732 -0.018810718 -3.0597773 0 37700 -3.0597773 -3.0597773 0.0015987272 0.0037559171 0.003388875 -0.0023486104 -3.0597773 0 37800 -3.0597773 -3.0597773 0.0010787027 0.0035832972 -7.5037301e-05 -0.00027215188 -3.0597773 0 37900 -3.0597773 -3.0597773 -0.00044929661 -0.00041368323 -0.00037772742 -0.00055647917 -3.0597773 0 38000 -3.0597773 -3.0597773 7.6575617e-05 -0.00031190845 0.00033878718 0.00020284812 -3.0597773 0 38085 -3.0597773 -3.0597773 4.5916381e-07 1.8020161e-06 -1.6824408e-06 1.2579162e-06 -3.0597773 0 Loop time of 39.9706 on 1 procs for 704 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05977658421 -3.05977731928 -3.05977731928 Force two-norm initial, final = 0.00171109 5.49504e-09 Force max component initial, final = 0.0016364 2.46374e-09 Final line search alpha, max atom move = 0.5 1.23187e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.289 | 39.289 | 39.289 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21781 | 0.21781 | 0.21781 | 0.0 | 0.54 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.00 Other | | 0.462 | | | 1.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147210 ave 147210 max 147210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147210 Ave neighs/atom = 1269.05 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 : 38085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38085 -3.0594024 -3.0594024 1.3600754 -5.9290337 6.4032155 3.6060443 -3.0594024 0 38100 -3.0594137 -3.0594137 0.30924781 0.22461974 -1.0059403 1.709064 -3.0594137 0 38200 -3.0594156 -3.0594156 -0.038593695 -0.1944252 -0.0421483 0.12079242 -3.0594156 0 38300 -3.0594157 -3.0594157 -0.0015031008 -0.0029588412 -0.0015524632 2.0018846e-06 -3.0594157 0 38400 -3.0594157 -3.0594157 -0.0007497795 -0.0010145762 -0.0013937235 0.00015896125 -3.0594157 0 38500 -3.0594157 -3.0594157 -0.00043469702 -0.00022613399 -0.00042483494 -0.00065312214 -3.0594157 0 38600 -3.0594157 -3.0594157 -0.00039536913 -0.00051569326 -0.00049972801 -0.00017068611 -3.0594157 0 38700 -3.0594157 -3.0594157 -1.3439769e-05 -4.883636e-05 9.626096e-06 -1.1090421e-06 -3.0594157 0 38800 -3.0594157 -3.0594157 -2.7614101e-06 -2.9748569e-06 7.7996713e-07 -6.0893407e-06 -3.0594157 0 38900 -3.0594157 -3.0594157 -2.7403662e-06 -4.0195605e-06 -5.7196994e-06 1.5181613e-06 -3.0594157 0 39000 -3.0594157 -3.0594157 -4.1787025e-08 5.0191082e-09 -2.1023806e-08 -1.0935638e-07 -3.0594157 0 39100 -3.0594157 -3.0594157 -6.4265241e-10 -8.8261784e-10 -1.193006e-09 1.4766659e-10 -3.0594157 0 39110 -3.0594157 -3.0594157 -1.8792759e-09 -2.64557e-09 -3.7852117e-09 7.9295401e-10 -3.0594157 0 Loop time of 58.6746 on 1 procs for 1025 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05940242409 -3.05941571527 -3.05941571527 Force two-norm initial, final = 0.01305 6.5211e-12 Force max component initial, final = 0.00875454 5.17429e-12 Final line search alpha, max atom move = 1 5.17429e-12 Iterations, force evaluations = 1025 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.55 | 57.55 | 57.55 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23866 | 0.23866 | 0.23866 | 0.0 | 0.41 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0019064 | 0.0019064 | 0.0019064 | 0.0 | 0.00 Other | | 0.8836 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147270 ave 147270 max 147270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147270 Ave neighs/atom = 1269.57 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 : 39110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39110 -3.0585788 -3.0585788 3.0321384 -5.3207427 6.3886391 8.0285187 -3.0585788 0 39200 -3.0586111 -3.0586111 -0.16617879 -0.13017977 -0.33320931 -0.035147282 -3.0586111 0 39300 -3.0586121 -3.0586121 -0.076961798 -0.15417076 -0.11298414 0.036269502 -3.0586121 0 39400 -3.0586122 -3.0586122 -0.0079577684 -0.01875435 0.006400917 -0.011519872 -3.0586122 0 39500 -3.0586122 -3.0586122 -0.004477724 -0.010380146 0.007609095 -0.010662121 -3.0586122 0 39600 -3.0586122 -3.0586122 -0.00044987773 0.00062711031 -0.00042745729 -0.0015492862 -3.0586122 0 39700 -3.0586122 -3.0586122 -6.4171884e-05 -0.00011039341 -5.2040495e-05 -3.0081751e-05 -3.0586122 0 39800 -3.0586122 -3.0586122 3.8471773e-08 6.4284755e-08 -3.0787742e-07 3.5900799e-07 -3.0586122 0 39816 -3.0586122 -3.0586122 -9.8310362e-10 -2.0727693e-09 4.4877593e-10 -1.3253175e-09 -3.0586122 0 Loop time of 39.8017 on 1 procs for 706 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05857879395 -3.05861220482 -3.05861220482 Force two-norm initial, final = 0.0161312 1.03601e-10 Force max component initial, final = 0.0109775 3.01162e-11 Final line search alpha, max atom move = 0.5 1.50581e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.904 | 38.904 | 38.904 | 0.0 | 97.75 Neigh | 0.054681 | 0.054681 | 0.054681 | 0.0 | 0.14 Comm | 0.14101 | 0.14101 | 0.14101 | 0.0 | 0.35 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.00 Other | | 0.7002 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147474 ave 147474 max 147474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147474 Ave neighs/atom = 1271.33 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 : 39816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39816 -3.057567 -3.057567 3.8043728 -4.4817751 5.840473 10.05442 -3.057567 0 39900 -3.0576136 -3.0576136 -0.30928923 -0.080094314 -0.53907608 -0.30869728 -3.0576136 0 40000 -3.0576149 -3.0576149 0.037254621 -0.042841485 -0.00042145053 0.1550268 -3.0576149 0 40100 -3.057615 -3.057615 -0.023829097 -0.026145881 -0.011649666 -0.033691743 -3.057615 0 40200 -3.057615 -3.057615 -0.0050573642 -0.0044223496 -0.0028609504 -0.0078887927 -3.057615 0 40300 -3.057615 -3.057615 0.0035778089 0.0078038984 0.0063127813 -0.0033832529 -3.057615 0 40391 -3.057615 -3.057615 -4.6626024e-05 -1.307685e-05 -3.7309861e-05 -8.9491361e-05 -3.057615 0 Loop time of 32.5707 on 1 procs for 575 steps with 116 atoms 32.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05756703001 -3.05761500794 -3.05761500794 Force two-norm initial, final = 0.0174932 1.34158e-07 Force max component initial, final = 0.0137498 1.22376e-07 Final line search alpha, max atom move = 1 1.22376e-07 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.81 | 31.81 | 31.81 | 0.0 | 97.67 Neigh | 0.0089128 | 0.0089128 | 0.0089128 | 0.0 | 0.03 Comm | 0.16617 | 0.16617 | 0.16617 | 0.0 | 0.51 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.00 Other | | 0.5842 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147538 ave 147538 max 147538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147538 Ave neighs/atom = 1271.88 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 : 40391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40391 -3.0565712 -3.0565712 3.8409327 -3.5638192 4.9586627 10.127955 -3.0565712 0 40400 -3.056605 -3.056605 0.39710303 1.4999717 1.2415594 -1.5502221 -3.056605 0 40500 -3.0566187 -3.0566187 -0.037193095 0.069758538 -0.041613059 -0.13972476 -3.0566187 0 40600 -3.0566189 -3.0566189 0.043208003 0.056322894 0.039357515 0.0339436 -3.0566189 0 40700 -3.0566189 -3.0566189 -0.021386321 -0.046217326 8.2563889e-05 -0.0180242 -3.0566189 0 40800 -3.0566189 -3.0566189 0.00012541851 -6.1618848e-05 -0.00075271031 0.0011905847 -3.0566189 0 40900 -3.0566189 -3.0566189 3.9793923e-05 -6.6090822e-05 -3.6029802e-05 0.00022150239 -3.0566189 0 41000 -3.0566189 -3.0566189 3.541329e-05 -6.4647268e-05 -6.3287692e-06 0.00017721591 -3.0566189 0 41095 -3.0566189 -3.0566189 -1.5555446e-06 0.00010212094 -0.00010193305 -4.8545239e-06 -3.0566189 0 Loop time of 40.1982 on 1 procs for 704 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05657124105 -3.05661888518 -3.05661888518 Force two-norm initial, final = 0.0166522 2.08858e-07 Force max component initial, final = 0.0138533 1.39733e-07 Final line search alpha, max atom move = 1 1.39733e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.36 | 39.36 | 39.36 | 0.0 | 97.92 Neigh | 0.047398 | 0.047398 | 0.047398 | 0.0 | 0.12 Comm | 0.23545 | 0.23545 | 0.23545 | 0.0 | 0.59 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.00 Other | | 0.5533 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147638 ave 147638 max 147638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147638 Ave neighs/atom = 1272.74 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 : 41095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41095 -3.0557155 -3.0557155 3.3403803 -2.7077004 3.8988559 8.8299854 -3.0557155 0 41100 -3.055739 -3.055739 -4.1582971 -5.549465 1.2577619 -8.1831882 -3.055739 0 41200 -3.0557519 -3.0557519 -0.049120919 -0.086668117 -0.039056074 -0.021638565 -3.0557519 0 41300 -3.055752 -3.055752 -0.005416588 -0.016210409 0.0027598805 -0.002799236 -3.055752 0 41400 -3.055752 -3.055752 0.00017636796 0.0034469274 -0.0069970711 0.0040792477 -3.055752 0 41448 -3.055752 -3.055752 -5.0178937e-05 -0.00016814974 -0.00019033021 0.00020794314 -3.055752 0 Loop time of 19.9482 on 1 procs for 353 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05571553118 -3.05575197424 -3.05575197424 Force two-norm initial, final = 0.0141427 6.72387e-07 Force max component initial, final = 0.0120805 2.84481e-07 Final line search alpha, max atom move = 0.5 1.4224e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.577 | 19.577 | 19.577 | 0.0 | 98.14 Neigh | 0.037918 | 0.037918 | 0.037918 | 0.0 | 0.19 Comm | 0.13796 | 0.13796 | 0.13796 | 0.0 | 0.69 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.00 Other | | 0.1942 | | | 0.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147554 ave 147554 max 147554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147554 Ave neighs/atom = 1272.02 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 : 41448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41448 -3.0550676 -3.0550676 2.5550119 -1.8922434 2.7935837 6.7636954 -3.0550676 0 41500 -3.055088 -3.055088 0.027863305 -0.33705548 0.26504912 0.15559628 -3.055088 0 41600 -3.0550892 -3.0550892 -0.24219771 -0.40102601 -0.12049175 -0.20507538 -3.0550892 0 41700 -3.0550893 -3.0550893 -0.030271098 -0.0041025842 -0.043350188 -0.043360523 -3.0550893 0 41800 -3.0550894 -3.0550894 -0.0064955917 -0.0029163529 -0.0062466509 -0.010323771 -3.0550894 0 41900 -3.0550894 -3.0550894 0.0024026225 0.0034461387 0.0023236249 0.001438104 -3.0550894 0 42000 -3.0550894 -3.0550894 -0.0010270653 -0.0005793993 -0.00093739256 -0.0015644041 -3.0550894 0 42100 -3.0550894 -3.0550894 2.1350201e-06 -3.5801389e-06 5.3440233e-07 9.450797e-06 -3.0550894 0 42155 -3.0550894 -3.0550894 4.0206222e-08 -2.1056665e-10 6.6479884e-08 5.4349348e-08 -3.0550894 0 Loop time of 40.1611 on 1 procs for 707 steps with 116 atoms 32.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05506755237 -3.05508938132 -3.05508938132 Force two-norm initial, final = 0.0106786 2.92881e-09 Force max component initial, final = 0.00925533 7.46632e-10 Final line search alpha, max atom move = 0.5 3.73316e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.533 | 39.533 | 39.533 | 0.0 | 98.44 Neigh | 0.0048611 | 0.0048611 | 0.0048611 | 0.0 | 0.01 Comm | 0.18905 | 0.18905 | 0.18905 | 0.0 | 0.47 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0013881 | 0.0013881 | 0.0013881 | 0.0 | 0.00 Other | | 0.4323 | | | 1.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147318 ave 147318 max 147318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147318 Ave neighs/atom = 1269.98 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 : 42155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42155 -3.0546623 -3.0546623 1.6143034 -1.1201731 1.6889154 4.2741678 -3.0546623 0 42200 -3.0546714 -3.0546714 -0.034292763 -0.012808305 -0.087544994 -0.0025249884 -3.0546714 0 42300 -3.0546717 -3.0546717 -0.026064277 -0.036756249 -0.068483378 0.027046796 -3.0546717 0 42400 -3.0546717 -3.0546717 -0.00026996672 -0.00040025132 -0.00016911854 -0.0002405303 -3.0546717 0 42500 -3.0546717 -3.0546717 -8.0417187e-05 -0.00014389463 -0.00011615243 1.8795493e-05 -3.0546717 0 42509 -3.0546717 -3.0546717 -1.570822e-06 3.4636907e-05 5.9583251e-06 -4.5307698e-05 -3.0546717 0 Loop time of 20.1273 on 1 procs for 354 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05466230352 -3.05467168867 -3.05467168867 Force two-norm initial, final = 0.00670074 8.45866e-08 Force max component initial, final = 0.00584958 6.20067e-08 Final line search alpha, max atom move = 0.5 3.10033e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.568 | 19.568 | 19.568 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20925 | 0.20925 | 0.20925 | 0.0 | 1.04 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.00 Other | | 0.3493 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147450 ave 147450 max 147450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147450 Ave neighs/atom = 1271.12 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 : 42509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42509 -3.054516 -3.054516 0.59742687 -0.38587286 0.61755279 1.5606007 -3.054516 0 42600 -3.0545182 -3.0545182 0.024838096 0.028697116 0.028076913 0.01774026 -3.0545182 0 42700 -3.0545183 -3.0545183 -0.057091511 -0.046397811 -0.05057349 -0.074303233 -3.0545183 0 42800 -3.0545183 -3.0545183 0.00018767088 3.3267898e-05 6.7480533e-05 0.00046226421 -3.0545183 0 42862 -3.0545183 -3.0545183 4.7226978e-06 -2.7013433e-06 -2.447378e-06 1.9316815e-05 -3.0545183 0 Loop time of 20.1049 on 1 procs for 353 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05451601229 -3.05451825356 -3.05451825356 Force two-norm initial, final = 0.00250223 1.07754e-07 Force max component initial, final = 0.00213603 2.64392e-08 Final line search alpha, max atom move = 0.5 1.32196e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.674 | 19.674 | 19.674 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12031 | 0.12031 | 0.12031 | 0.0 | 0.60 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.00 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.00 Other | | 0.3096 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42862 -3.0546334 -3.0546334 -0.42426392 0.30285596 -0.43137532 -1.1442724 -3.0546334 0 42900 -3.0546349 -3.0546349 -0.26447834 -0.26773459 -0.34659861 -0.17910183 -3.0546349 0 43000 -3.054635 -3.054635 -0.036417733 -0.064169406 -0.017404944 -0.027678849 -3.054635 0 43100 -3.0546351 -3.0546351 -0.013535462 0.0017959268 -0.044856931 0.00245462 -3.0546351 0 43200 -3.0546351 -3.0546351 -0.010098051 -0.029834412 0.0030700937 -0.0035298356 -3.0546351 0 43233 -3.0546351 -3.0546351 7.2165302e-06 3.7303357e-06 1.3780594e-05 4.1386612e-06 -3.0546351 0 Loop time of 21.0607 on 1 procs for 371 steps with 116 atoms 32.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05463337129 -3.05463509314 -3.05463509314 Force two-norm initial, final = 0.00186981 2.46534e-07 Force max component initial, final = 0.00156625 4.16283e-08 Final line search alpha, max atom move = 0.5 2.08141e-08 Iterations, force evaluations = 371 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.693 | 20.693 | 20.693 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.119 | 0.119 | 0.119 | 0.0 | 0.57 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.00 Other | | 0.2481 | | | 1.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147446 ave 147446 max 147446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147446 Ave neighs/atom = 1271.09 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 : 43233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43233 -3.0550099 -3.0550099 -1.3781473 1.0168511 -1.436572 -3.7147211 -3.0550099 0 43300 -3.0550176 -3.0550176 0.043199696 -0.16423427 0.14420666 0.14962669 -3.0550176 0 43400 -3.0550177 -3.0550177 -0.0098263418 -0.016017726 -0.013686573 0.00022527345 -3.0550177 0 43500 -3.0550177 -3.0550177 -0.0016256136 -0.0014233672 -0.0017164315 -0.0017370423 -3.0550177 0 43600 -3.0550177 -3.0550177 0.00019815734 -4.7039909e-05 0.00056906889 7.2443028e-05 -3.0550177 0 43700 -3.0550177 -3.0550177 8.3071505e-05 -6.4272668e-06 0.00017982745 7.5814331e-05 -3.0550177 0 43800 -3.0550177 -3.0550177 9.3487364e-06 1.5266311e-07 1.9271369e-05 8.622177e-06 -3.0550177 0 43900 -3.0550177 -3.0550177 1.3139339e-07 -4.6073209e-08 3.9987624e-07 4.037714e-08 -3.0550177 0 44000 -3.0550177 -3.0550177 4.706157e-08 1.6945509e-07 1.830459e-08 -4.6574969e-08 -3.0550177 0 44100 -3.0550177 -3.0550177 -2.3570358e-09 3.4226793e-08 -4.8408367e-08 7.1104665e-09 -3.0550177 0 44200 -3.0550177 -3.0550177 -1.4100985e-08 -1.8635558e-08 -7.8548521e-09 -1.5812545e-08 -3.0550177 0 44300 -3.0550177 -3.0550177 3.0933944e-10 -1.6643412e-10 -8.130393e-10 1.9074917e-09 -3.0550177 0 44311 -3.0550177 -3.0550177 -1.6675248e-09 -7.0803158e-11 -2.4805282e-09 -2.4512429e-09 -3.0550177 0 Loop time of 61.1888 on 1 procs for 1078 steps with 116 atoms 32.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05500992899 -3.05501767579 -3.05501767579 Force two-norm initial, final = 0.0058292 5.0692e-12 Force max component initial, final = 0.00508447 3.39494e-12 Final line search alpha, max atom move = 0.5 1.69747e-12 Iterations, force evaluations = 1078 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.898 | 59.898 | 59.898 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37444 | 0.37444 | 0.37444 | 0.0 | 0.61 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.013693 | 0.013693 | 0.013693 | 0.0 | 0.02 Other | | 0.9024 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147454 ave 147454 max 147454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147454 Ave neighs/atom = 1271.16 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 : 44311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44311 -3.0556298 -3.0556298 -2.2803823 1.6748288 -2.4495347 -6.0664409 -3.0556298 0 44400 -3.0556487 -3.0556487 0.15756347 0.16240128 0.19892624 0.1113629 -3.0556487 0 44500 -3.0556488 -3.0556488 0.066130847 0.022314961 0.043089761 0.13298782 -3.0556488 0 44600 -3.0556489 -3.0556489 0.0049013013 -0.0077854957 -0.006156783 0.028646183 -3.0556489 0 44700 -3.0556489 -3.0556489 0.00063871217 -0.0003727519 0.0040532575 -0.0017643691 -3.0556489 0 44800 -3.0556489 -3.0556489 0.00011825415 0.00039048467 0.00028314071 -0.00031886292 -3.0556489 0 44900 -3.0556489 -3.0556489 5.8234002e-07 1.0553182e-06 -7.7916835e-08 7.6961865e-07 -3.0556489 0 44955 -3.0556489 -3.0556489 -2.713743e-07 -1.386344e-07 -1.5488999e-07 -5.2059851e-07 -3.0556489 0 Loop time of 36.6297 on 1 procs for 644 steps with 116 atoms 32.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05562979723 -3.05564885636 -3.05564885636 Force two-norm initial, final = 0.00954333 7.68906e-10 Force max component initial, final = 0.00830263 7.12517e-10 Final line search alpha, max atom move = 1 7.12517e-10 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.82 | 35.82 | 35.82 | 0.0 | 97.79 Neigh | 0.0041049 | 0.0041049 | 0.0041049 | 0.0 | 0.01 Comm | 0.19264 | 0.19264 | 0.19264 | 0.0 | 0.53 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 0.00 Other | | 0.6116 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147666 ave 147666 max 147666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147666 Ave neighs/atom = 1272.98 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 : 44955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44955 -3.0564592 -3.0564592 -3.0140478 2.3904151 -3.4273893 -8.0051693 -3.0564592 0 45000 -3.0564897 -3.0564897 0.021011687 -0.34179947 -0.19734947 0.602184 -3.0564897 0 45100 -3.0564918 -3.0564918 -0.11293475 -0.16933923 -0.080242754 -0.089222252 -3.0564918 0 45200 -3.056492 -3.056492 -0.042622357 -0.02399492 -0.049364696 -0.054507455 -3.056492 0 45300 -3.056492 -3.056492 -0.0038866364 -0.0055157264 0.012788047 -0.01893223 -3.056492 0 45400 -3.056492 -3.056492 -0.0010520171 -0.0037665776 -0.00044710361 0.0010576299 -3.056492 0 45500 -3.056492 -3.056492 1.9554407e-05 -3.4639111e-05 -3.8591973e-06 9.716153e-05 -3.056492 0 45600 -3.056492 -3.056492 1.2251044e-05 1.3562819e-05 1.2196843e-06 2.1970629e-05 -3.056492 0 45661 -3.056492 -3.056492 -9.6522436e-10 -7.0152658e-10 -1.3042887e-09 -8.898578e-10 -3.056492 0 Loop time of 40.4957 on 1 procs for 706 steps with 116 atoms 32.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05645918949 -3.05649197308 -3.05649197308 Force two-norm initial, final = 0.0127399 2.25227e-10 Force max component initial, final = 0.0109544 7.0347e-11 Final line search alpha, max atom move = 0.5 3.51735e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.485 | 39.485 | 39.485 | 0.0 | 97.50 Neigh | 0.004128 | 0.004128 | 0.004128 | 0.0 | 0.01 Comm | 0.30981 | 0.30981 | 0.30981 | 0.0 | 0.77 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0016522 | 0.0016522 | 0.0016522 | 0.0 | 0.00 Other | | 0.6951 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147690 ave 147690 max 147690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147690 Ave neighs/atom = 1273.19 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 : 45661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45661 -3.0574343 -3.0574343 -3.4606946 3.1819361 -4.3539406 -9.2100794 -3.0574343 0 45700 -3.0574746 -3.0574746 -0.27350629 -0.49245649 -0.5011217 0.17305931 -3.0574746 0 45800 -3.0574773 -3.0574773 -0.0082699414 0.22319329 -0.063139264 -0.18486385 -3.0574773 0 45900 -3.0574779 -3.0574779 0.095478575 0.05911012 0.14906587 0.078259734 -3.0574779 0 46000 -3.0574781 -3.0574781 -0.0047482413 -0.067064704 0.024386965 0.028433015 -3.0574781 0 46100 -3.0574782 -3.0574782 0.027683918 0.034216993 0.024471057 0.024363704 -3.0574782 0 46200 -3.0574782 -3.0574782 -0.00096434795 -0.0073493686 0.0060933979 -0.0016370732 -3.0574782 0 46300 -3.0574782 -3.0574782 -0.0013841505 -0.00018545082 -0.0026648993 -0.0013021012 -3.0574782 0 46400 -3.0574782 -3.0574782 -2.820102e-05 -0.00043951617 -7.2592335e-05 0.00042750544 -3.0574782 0 46500 -3.0574782 -3.0574782 -0.00017203181 -0.00012322443 -1.1025726e-05 -0.00038184527 -3.0574782 0 46600 -3.0574782 -3.0574782 3.2648301e-06 3.1270069e-06 4.5280569e-06 2.1394264e-06 -3.0574782 0 46700 -3.0574782 -3.0574782 -5.0963675e-08 -2.1728688e-07 -6.7341266e-08 1.3173712e-07 -3.0574782 0 46733 -3.0574782 -3.0574782 -3.5095834e-09 -3.634114e-08 2.6585433e-08 -7.7304292e-10 -3.0574782 0 Loop time of 62.085 on 1 procs for 1072 steps with 116 atoms 32.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05743428647 -3.05747818051 -3.05747818051 Force two-norm initial, final = 0.0150332 6.84536e-11 Force max component initial, final = 0.0126009 4.97036e-11 Final line search alpha, max atom move = 0.5 2.48518e-11 Iterations, force evaluations = 1072 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.666 | 60.666 | 60.666 | 0.0 | 97.71 Neigh | 0.047367 | 0.047367 | 0.047367 | 0.0 | 0.08 Comm | 0.51942 | 0.51942 | 0.51942 | 0.0 | 0.84 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0025671 | 0.0025671 | 0.0025671 | 0.0 | 0.00 Other | | 0.8495 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147678 ave 147678 max 147678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147678 Ave neighs/atom = 1273.09 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 : 46733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46733 -3.0584419 -3.0584419 -3.5264507 3.9624883 -5.1988819 -9.3429584 -3.0584419 0 46800 -3.0584869 -3.0584869 0.19586051 0.21087578 0.14556841 0.23113734 -3.0584869 0 46900 -3.0584879 -3.0584879 -0.06020717 -0.13499926 -0.047698461 0.0020762138 -3.0584879 0 47000 -3.058488 -3.058488 0.0042328339 0.03355604 0.003925269 -0.024782807 -3.058488 0 47100 -3.058488 -3.058488 -0.0020067536 0.0026633729 -0.011999776 0.0033161423 -3.058488 0 47200 -3.058488 -3.058488 0.0014678887 0.0036213246 0.005195698 -0.0044133566 -3.058488 0 47300 -3.058488 -3.058488 -0.0022800875 0.00067286454 -0.00057481081 -0.0069383162 -3.058488 0 47400 -3.058488 -3.058488 -0.0005819243 -0.0009223948 -0.00033796006 -0.00048541804 -3.058488 0 47500 -3.058488 -3.058488 -0.00041523003 -0.0020038959 0.00014798457 0.00061022127 -3.058488 0 47600 -3.058488 -3.058488 -0.00017554788 -8.6713629e-05 -0.00036097746 -7.8952561e-05 -3.058488 0 47700 -3.058488 -3.058488 -0.000195641 -0.00016471863 -0.00017240578 -0.00024979858 -3.058488 0 47790 -3.058488 -3.058488 -9.979917e-09 -1.7112478e-07 5.9092609e-08 8.2092424e-08 -3.058488 0 Loop time of 62.4528 on 1 procs for 1057 steps with 116 atoms 32.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05844193247 -3.05848797354 -3.05848797354 Force two-norm initial, final = 0.0160177 1.19251e-08 Force max component initial, final = 0.01278 2.06425e-09 Final line search alpha, max atom move = 0.5 1.03213e-09 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.876 | 60.876 | 60.876 | 0.0 | 97.48 Neigh | 0.0090859 | 0.0090859 | 0.0090859 | 0.0 | 0.01 Comm | 0.49462 | 0.49462 | 0.49462 | 0.0 | 0.79 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.018744 | 0.018744 | 0.018744 | 0.0 | 0.03 Other | | 1.054 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147702 ave 147702 max 147702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147702 Ave neighs/atom = 1273.29 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 : 47790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47790 -3.0593019 -3.0593019 -2.9381409 4.8525311 -5.8509963 -7.8159575 -3.0593019 0 47800 -3.0593288 -3.0593288 -1.5031364 -0.61218669 -5.6438742 1.7466517 -3.0593288 0 47900 -3.0593358 -3.0593358 -0.12607407 -0.20335993 -0.11284683 -0.062015449 -3.0593358 0 48000 -3.0593362 -3.0593362 0.0088909122 -0.0090014078 0.033705024 0.0019691201 -3.0593362 0 48100 -3.0593362 -3.0593362 0.0098491401 0.027232143 0.033677929 -0.031362651 -3.0593362 0 48200 -3.0593362 -3.0593362 -0.000688565 -0.00099837127 -0.00062943129 -0.00043789243 -3.0593362 0 48300 -3.0593362 -3.0593362 -1.0309472e-05 -4.7687576e-05 1.2993776e-05 3.7653847e-06 -3.0593362 0 48400 -3.0593362 -3.0593362 2.1187391e-08 3.546472e-08 -5.7885452e-08 8.5982905e-08 -3.0593362 0 48408 -3.0593362 -3.0593362 4.4911423e-08 7.9697048e-08 7.5780781e-09 4.7459141e-08 -3.0593362 0 Loop time of 39.4429 on 1 procs for 618 steps with 116 atoms 32.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05930188881 -3.05933619923 -3.05933619923 Force two-norm initial, final = 0.0152335 1.42787e-10 Force max component initial, final = 0.0106889 1.08947e-10 Final line search alpha, max atom move = 0.5 5.44737e-11 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.231 | 38.231 | 38.231 | 0.0 | 96.93 Neigh | 0.029767 | 0.029767 | 0.029767 | 0.0 | 0.08 Comm | 0.49454 | 0.49454 | 0.49454 | 0.0 | 1.25 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0019271 | 0.0019271 | 0.0019271 | 0.0 | 0.00 Other | | 0.6853 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147570 ave 147570 max 147570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147570 Ave neighs/atom = 1272.16 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 : 48408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48408 -3.059764 -3.059764 -1.5335339 5.6544458 -6.1554925 -4.099555 -3.059764 0 48500 -3.0597787 -3.0597787 -0.022404671 -0.059659671 0.080190637 -0.087744978 -3.0597787 0 48600 -3.0597789 -3.0597789 -0.014541764 0.0093356116 -0.025310877 -0.027650025 -3.0597789 0 48700 -3.0597789 -3.0597789 -0.0013841922 -0.0015346283 -0.0035706201 0.00095267187 -3.0597789 0 48800 -3.0597789 -3.0597789 0.00021460448 -1.6171576e-05 0.00027322354 0.00038676148 -3.0597789 0 48900 -3.0597789 -3.0597789 2.7599737e-05 4.1799986e-05 4.7028113e-05 -6.0288871e-06 -3.0597789 0 48934 -3.0597789 -3.0597789 8.6055286e-06 9.4887173e-06 1.3917991e-05 2.4098777e-06 -3.0597789 0 Loop time of 33.9193 on 1 procs for 526 steps with 116 atoms 32.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05976399832 -3.05977892613 -3.05977892613 Force two-norm initial, final = 0.01288 3.14346e-08 Force max component initial, final = 0.00841667 1.90335e-08 Final line search alpha, max atom move = 1 1.90335e-08 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.967 | 32.967 | 32.967 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25804 | 0.25804 | 0.25804 | 0.0 | 0.76 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.00 Other | | 0.6928 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147230 ave 147230 max 147230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147230 Ave neighs/atom = 1269.22 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 : 48934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48934 -3.0595584 -3.0595584 0.79144922 6.247662 -5.9998095 2.1264952 -3.0595584 0 49000 -3.0595708 -3.0595708 -0.030917336 0.11402479 -0.11547685 -0.091299944 -3.0595708 0 49100 -3.0595713 -3.0595713 0.031148071 0.11038497 -0.047418785 0.030478027 -3.0595713 0 49200 -3.0595715 -3.0595715 0.0013781456 -0.041172155 0.018438145 0.026868447 -3.0595715 0 49300 -3.0595715 -3.0595715 0.0014851821 2.9860125e-06 0.0026843834 0.0017681767 -3.0595715 0 49400 -3.0595715 -3.0595715 0.00026001705 0.00032726943 0.00021371171 0.00023907001 -3.0595715 0 49500 -3.0595715 -3.0595715 8.0551392e-07 3.4691743e-06 -1.7669761e-06 7.1434353e-07 -3.0595715 0 49600 -3.0595715 -3.0595715 -3.0169861e-08 3.948125e-08 -9.9639305e-08 -3.0351529e-08 -3.0595715 0 49641 -3.0595715 -3.0595715 -8.8217001e-10 -6.1466225e-10 -1.043908e-09 -9.8793976e-10 -3.0595715 0 Loop time of 44.6145 on 1 procs for 707 steps with 116 atoms 32.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05955838419 -3.05957149699 -3.05957149699 Force two-norm initial, final = 0.0123388 2.05738e-11 Force max component initial, final = 0.00854193 4.50519e-12 Final line search alpha, max atom move = 0.5 2.25259e-12 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.451 | 43.451 | 43.451 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27653 | 0.27653 | 0.27653 | 0.0 | 0.62 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0022342 | 0.0022342 | 0.0022342 | 0.0 | 0.01 Other | | 0.8846 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147290 ave 147290 max 147290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147290 Ave neighs/atom = 1269.74 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 : 49641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49641 -3.0585125 -3.0585125 3.7667579 6.386044 -5.3150504 10.22928 -3.0585125 0 49700 -3.0585711 -3.0585711 0.42116835 0.34982357 0.73547032 0.17821118 -3.0585711 0 49800 -3.0585731 -3.0585731 0.019892432 0.14067811 0.0078953707 -0.088896181 -3.0585731 0 49900 -3.0585734 -3.0585734 -0.0413078 -0.023059362 0.021378117 -0.12224215 -3.0585734 0 50000 -3.0585736 -3.0585736 0.072887578 0.072483226 0.07996201 0.066217498 -3.0585736 0 50100 -3.0585736 -3.0585736 0.0086563038 -0.00017851274 0.016067745 0.010079679 -3.0585736 0 50200 -3.0585737 -3.0585737 0.00015536362 0.00047041364 -0.00039227784 0.00038795506 -3.0585737 0 50300 -3.0585737 -3.0585737 -8.9943839e-06 -7.6393951e-05 3.7890163e-05 1.1520637e-05 -3.0585737 0 50344 -3.0585737 -3.0585737 1.1336017e-05 9.6609208e-06 1.06746e-05 1.367253e-05 -3.0585737 0 Loop time of 44.363 on 1 procs for 703 steps with 116 atoms 32.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05851248645 -3.05857365307 -3.05857365307 Force two-norm initial, final = 0.018573 6.14402e-08 Force max component initial, final = 0.0139863 1.86929e-08 Final line search alpha, max atom move = 0.5 9.34643e-09 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.883 | 42.883 | 42.883 | 0.0 | 96.66 Neigh | 0.004178 | 0.004178 | 0.004178 | 0.0 | 0.01 Comm | 0.54885 | 0.54885 | 0.54885 | 0.0 | 1.24 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.00 Modify | 0.0024471 | 0.0024471 | 0.0024471 | 0.0 | 0.01 Other | | 0.9244 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147318 ave 147318 max 147318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147318 Ave neighs/atom = 1269.98 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 : 50344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50344 -3.0566703 -3.0566703 6.8031413 5.8887419 -4.2309224 18.751605 -3.0566703 0 50400 -3.0568288 -3.0568288 0.27125741 0.58036862 0.21674134 0.016662275 -3.0568288 0 50500 -3.0568325 -3.0568325 0.019065728 -0.026032956 0.053914189 0.029315952 -3.0568325 0 50600 -3.0568326 -3.0568326 0.0011978733 0.004556061 -0.0041717813 0.00320934 -3.0568326 0 50699 -3.0568326 -3.0568326 3.2224366e-07 4.4633638e-05 -4.6724512e-05 3.0576047e-06 -3.0568326 0 Loop time of 22.4622 on 1 procs for 355 steps with 116 atoms 32.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05667027014 -3.05683261564 -3.05683261564 Force two-norm initial, final = 0.0285136 2.72772e-07 Force max component initial, final = 0.0256439 6.39332e-08 Final line search alpha, max atom move = 0.5 3.19666e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.734 | 21.734 | 21.734 | 0.0 | 96.76 Neigh | 0.0085788 | 0.0085788 | 0.0085788 | 0.0 | 0.04 Comm | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.69 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.01 Other | | 0.5636 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 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 : 50699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50699 -3.0542873 -3.0542873 9.1309697 4.7649731 -3.043054 25.67099 -3.0542873 0 50700 -3.0543016 -3.0543016 -5.6619074 -5.5335521 -7.7182101 -3.7339599 -3.0543016 0 50800 -3.0545568 -3.0545568 0.18849527 -0.38226077 0.65273052 0.29501606 -3.0545568 0 50900 -3.0545615 -3.0545615 -0.037176081 -0.1311758 -0.19122009 0.21086764 -3.0545615 0 51000 -3.0545625 -3.0545625 -0.050317838 0.099665587 -0.18423639 -0.066382711 -3.0545625 0 51100 -3.0545629 -3.0545629 -0.025069106 -0.01275034 0.012420453 -0.074877431 -3.0545629 0 51200 -3.0545629 -3.0545629 0.016201808 0.022745134 0.05848917 -0.032628879 -3.0545629 0 51300 -3.0545629 -3.0545629 -0.0034634939 -0.0058653224 0.0028862893 -0.0074114486 -3.0545629 0 51400 -3.0545629 -3.0545629 0.00085505566 9.2676669e-05 0.0019636251 0.00050886523 -3.0545629 0 51488 -3.0545629 -3.0545629 3.4586894e-06 -1.8249538e-06 5.4449977e-06 6.7560242e-06 -3.0545629 0 Loop time of 50.0715 on 1 procs for 789 steps with 116 atoms 32.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05428733768 -3.05456290075 -3.05456290075 Force two-norm initial, final = 0.0373279 1.44549e-08 Force max component initial, final = 0.0351194 9.24152e-09 Final line search alpha, max atom move = 0.5 4.62076e-09 Iterations, force evaluations = 789 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.463 | 48.463 | 48.463 | 0.0 | 96.79 Neigh | 0.026842 | 0.026842 | 0.026842 | 0.0 | 0.05 Comm | 0.51503 | 0.51503 | 0.51503 | 0.0 | 1.03 Output | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.00 Modify | 0.002974 | 0.002974 | 0.002974 | 0.0 | 0.01 Other | | 1.063 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147118 ave 147118 max 147118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147118 Ave neighs/atom = 1268.26 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51488 -3.0516886 -3.0516886 10.39791 3.3140148 -1.9825981 29.862314 -3.0516886 0 51500 -3.0519742 -3.0519742 -0.81631206 -2.4850785 -2.5852847 2.621427 -3.0519742 0 51600 -3.0520302 -3.0520302 -0.10391996 0.76413563 -0.65759012 -0.41830539 -3.0520302 0 51700 -3.0520381 -3.0520381 0.23523746 -0.099633875 0.34783015 0.45751609 -3.0520381 0 51800 -3.0520394 -3.0520394 -0.011186855 -0.015627574 0.18164788 -0.19958087 -3.0520394 0 51900 -3.0520399 -3.0520399 -0.0090213791 -0.0090786029 -0.0042570056 -0.013728529 -3.0520399 0 52000 -3.0520399 -3.0520399 0.00027386401 -0.0035838144 0.0058987503 -0.0014933438 -3.0520399 0 52100 -3.0520399 -3.0520399 0.0005998149 0.00063876324 0.0003973853 0.00076329617 -3.0520399 0 52200 -3.0520399 -3.0520399 -1.2482014e-05 -1.4437285e-06 -1.6437508e-05 -1.9564804e-05 -3.0520399 0 52291 -3.0520399 -3.0520399 2.6126939e-06 -2.8337195e-06 -4.9840988e-06 1.56559e-05 -3.0520399 0 Loop time of 49.7153 on 1 procs for 803 steps with 116 atoms 32.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05168859776 -3.05203994401 -3.05203994401 Force two-norm initial, final = 0.0427602 2.28954e-08 Force max component initial, final = 0.0408739 2.14266e-08 Final line search alpha, max atom move = 1 2.14266e-08 Iterations, force evaluations = 803 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.003 | 48.003 | 48.003 | 0.0 | 96.56 Neigh | 0.060042 | 0.060042 | 0.060042 | 0.0 | 0.12 Comm | 0.65478 | 0.65478 | 0.65478 | 0.0 | 1.32 Output | 0.033453 | 0.033453 | 0.033453 | 0.0 | 0.07 Modify | 0.0031095 | 0.0031095 | 0.0031095 | 0.0 | 0.01 Other | | 0.9612 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147000 ave 147000 max 147000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147000 Ave neighs/atom = 1267.24 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 : 52291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52291 -3.0491291 -3.0491291 10.646632 1.9028919 -1.1773472 31.214351 -3.0491291 0 52300 -3.0494237 -3.0494237 -3.2549074 -14.363808 4.8246045 -0.22551925 -3.0494237 0 52400 -3.0494986 -3.0494986 0.097981327 -0.30142482 0.46114509 0.13422371 -3.0494986 0 52500 -3.0494998 -3.0494998 0.20164054 0.15893359 0.24232967 0.20365835 -3.0494998 0 52600 -3.0494999 -3.0494999 0.019827589 0.044350143 -0.023062455 0.038195078 -3.0494999 0 52700 -3.0494999 -3.0494999 0.0083357181 0.020704249 0.015159208 -0.010856302 -3.0494999 0 52800 -3.0494999 -3.0494999 0.0082903821 0.010584028 0.021364835 -0.0070777165 -3.0494999 0 52900 -3.0494999 -3.0494999 0.00011414 0.00030995818 0.00019800724 -0.00016554543 -3.0494999 0 52995 -3.0494999 -3.0494999 2.0371967e-06 -1.7992587e-05 -6.4470297e-06 3.0551207e-05 -3.0494999 0 Loop time of 48.4639 on 1 procs for 704 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 = -3.04912914272 -3.04949994732 -3.04949994732 Force two-norm initial, final = 0.0444293 5.40497e-08 Force max component initial, final = 0.0427497 4.18381e-08 Final line search alpha, max atom move = 0.5 2.0919e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.001 | 47.001 | 47.001 | 0.0 | 96.98 Neigh | 0.029825 | 0.029825 | 0.029825 | 0.0 | 0.06 Comm | 0.52207 | 0.52207 | 0.52207 | 0.0 | 1.08 Output | 0.01394 | 0.01394 | 0.01394 | 0.0 | 0.03 Modify | 0.0038617 | 0.0038617 | 0.0038617 | 0.0 | 0.01 Other | | 0.8935 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146972 ave 146972 max 146972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146972 Ave neighs/atom = 1267 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52995 -3.0467551 -3.0467551 10.155387 0.72882385 -0.66444983 30.401788 -3.0467551 0 53000 -3.0469785 -3.0469785 -16.059849 -13.349314 -14.052858 -20.777374 -3.0469785 0 53100 -3.0470991 -3.0470991 -0.22952692 -0.53091938 -0.29243728 0.13477591 -3.0470991 0 53200 -3.0471002 -3.0471002 -0.059667409 -0.0029818656 -0.0022172746 -0.17380309 -3.0471002 0 53300 -3.0471003 -3.0471003 0.13545406 0.074911412 0.24158177 0.089868992 -3.0471003 0 53400 -3.0471003 -3.0471003 -0.0059586468 -0.0085301524 -0.0069277118 -0.0024180762 -3.0471003 0 53500 -3.0471003 -3.0471003 0.001026898 -0.00037263619 0.000754426 0.0026989041 -3.0471003 0 53600 -3.0471003 -3.0471003 8.0885705e-05 0.00011943656 0.00012998993 -6.7693794e-06 -3.0471003 0 53700 -3.0471003 -3.0471003 1.808122e-08 2.4001994e-07 -2.58932e-07 7.3155724e-08 -3.0471003 0 53800 -3.0471003 -3.0471003 4.079004e-06 2.1723596e-06 6.1651133e-06 3.8995391e-06 -3.0471003 0 53900 -3.0471003 -3.0471003 4.3850576e-06 8.1755908e-07 7.4372318e-06 4.9003819e-06 -3.0471003 0 54000 -3.0471003 -3.0471003 3.0739504e-08 1.9907574e-07 -1.0758334e-07 7.2611749e-10 -3.0471003 0 54050 -3.0471003 -3.0471003 -3.7632256e-09 8.0787723e-09 -1.5699072e-08 -3.6693774e-09 -3.0471003 0 Loop time of 64.0901 on 1 procs for 1055 steps with 116 atoms 36.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04675512755 -3.04710034775 -3.04710034775 Force two-norm initial, final = 0.0431684 5.99551e-11 Force max component initial, final = 0.041663 2.15265e-11 Final line search alpha, max atom move = 0.5 1.07632e-11 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.942 | 61.942 | 61.942 | 0.0 | 96.65 Neigh | 0.098927 | 0.098927 | 0.098927 | 0.0 | 0.15 Comm | 0.69512 | 0.69512 | 0.69512 | 0.0 | 1.08 Output | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.00 Modify | 0.011528 | 0.011528 | 0.011528 | 0.0 | 0.02 Other | | 1.341 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146815 ave 146815 max 146815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146815 Ave neighs/atom = 1265.65 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 : 54050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54050 -3.0446327 -3.0446327 9.2415507 -0.1388727 -0.34193685 28.205462 -3.0446327 0 54100 -3.044918 -3.044918 0.27791691 2.5314383 -0.45465792 -1.2430297 -3.044918 0 54200 -3.0449275 -3.0449275 -0.10838913 -0.06243032 -0.028529524 -0.23420754 -3.0449275 0 54300 -3.0449277 -3.0449277 0.041924897 0.1257629 -0.027695534 0.027707322 -3.0449277 0 54400 -3.0449277 -3.0449277 0.0048999375 0.0084006885 0.007457602 -0.001158478 -3.0449277 0 54500 -3.0449277 -3.0449277 -3.3257886e-05 0.00034144828 -0.00050389224 6.2670299e-05 -3.0449277 0 54600 -3.0449277 -3.0449277 -7.1894159e-05 -0.00062802979 -6.2247915e-05 0.00047459523 -3.0449277 0 54661 -3.0449277 -3.0449277 3.0321047e-07 1.4789022e-05 -2.5774961e-05 1.189557e-05 -3.0449277 0 Loop time of 36.4516 on 1 procs for 611 steps with 116 atoms 37.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04463267762 -3.04492769986 -3.04492769986 Force two-norm initial, final = 0.0400167 5.86755e-08 Force max component initial, final = 0.0386774 3.53634e-08 Final line search alpha, max atom move = 1 3.53634e-08 Iterations, force evaluations = 611 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.116 | 35.116 | 35.116 | 0.0 | 96.34 Neigh | 0.049099 | 0.049099 | 0.049099 | 0.0 | 0.13 Comm | 0.52256 | 0.52256 | 0.52256 | 0.0 | 1.43 Output | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.00 Modify | 0.0025439 | 0.0025439 | 0.0025439 | 0.0 | 0.01 Other | | 0.7606 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146684 ave 146684 max 146684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146684 Ave neighs/atom = 1264.52 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 : 54661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54661 -3.0427828 -3.0427828 8.1540541 -0.66177319 -0.14212541 25.266061 -3.0427828 0 54700 -3.0430117 -3.0430117 -0.73096518 -1.5244617 -1.9307847 1.2623508 -3.0430117 0 54800 -3.0430185 -3.0430185 0.071032303 -0.012553367 -0.0023440778 0.22799435 -3.0430185 0 54900 -3.0430192 -3.0430192 -0.068385786 0.034218278 0.048808377 -0.28818401 -3.0430192 0 55000 -3.0430195 -3.0430195 -0.098853396 -0.056669047 -0.076890192 -0.16300095 -3.0430195 0 55100 -3.0430196 -3.0430196 0.0077261323 0.0045777886 0.0036823537 0.014918254 -3.0430196 0 55200 -3.0430196 -3.0430196 -0.00064894035 -0.0011389949 -0.001012628 0.00020480188 -3.0430196 0 55300 -3.0430196 -3.0430196 -9.4739844e-07 -7.3275696e-07 -6.2766692e-07 -1.4817714e-06 -3.0430196 0 55365 -3.0430196 -3.0430196 7.4651428e-08 2.9680093e-07 3.2238624e-07 -3.9523288e-07 -3.0430196 0 Loop time of 40.6461 on 1 procs for 704 steps with 116 atoms 36.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04278280156 -3.0430195932 -3.0430195932 Force two-norm initial, final = 0.0358429 1.51351e-09 Force max component initial, final = 0.0346674 5.42287e-10 Final line search alpha, max atom move = 0.5 2.71144e-10 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.264 | 39.264 | 39.264 | 0.0 | 96.60 Neigh | 0.027131 | 0.027131 | 0.027131 | 0.0 | 0.07 Comm | 0.35865 | 0.35865 | 0.35865 | 0.0 | 0.88 Output | 0.017228 | 0.017228 | 0.017228 | 0.0 | 0.04 Modify | 0.0029595 | 0.0029595 | 0.0029595 | 0.0 | 0.01 Other | | 0.9757 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146515 ave 146515 max 146515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146515 Ave neighs/atom = 1263.06 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 : 55365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55365 -3.0412038 -3.0412038 6.9775406 -0.98492399 -0.041419497 21.958965 -3.0412038 0 55400 -3.0413771 -3.0413771 0.73290468 -1.3017117 1.1132029 2.3872229 -3.0413771 0 55500 -3.0413835 -3.0413835 0.19129909 0.088182259 0.33323145 0.15248355 -3.0413835 0 55600 -3.0413838 -3.0413838 -0.0077094189 -0.16234237 0.033202493 0.10601162 -3.0413838 0 55700 -3.041384 -3.041384 -0.037992045 -0.012645545 -0.006517589 -0.094813001 -3.041384 0 55800 -3.0413841 -3.0413841 -0.0044420773 0.00055911076 -0.010243532 -0.0036418108 -3.0413841 0 55900 -3.0413841 -3.0413841 0.0040057416 -0.0014783398 0.0024398035 0.011055761 -3.0413841 0 56000 -3.0413841 -3.0413841 0.0023849142 0.0021868102 0.0022845546 0.0026833779 -3.0413841 0 56100 -3.0413841 -3.0413841 0.0008178018 0.0016686983 0.0014188519 -0.0006341448 -3.0413841 0 56200 -3.0413841 -3.0413841 3.5051271e-05 3.7898092e-05 7.0224228e-05 -2.9685055e-06 -3.0413841 0 56300 -3.0413841 -3.0413841 1.7620255e-05 1.4414089e-05 2.0874702e-05 1.7571974e-05 -3.0413841 0 56400 -3.0413841 -3.0413841 3.1560372e-06 2.0203102e-06 3.9737305e-06 3.474071e-06 -3.0413841 0 56421 -3.0413841 -3.0413841 5.6204376e-09 -2.6887276e-07 6.9788076e-08 2.15946e-07 -3.0413841 0 Loop time of 57.3546 on 1 procs for 1056 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04120381788 -3.04138408031 -3.04138408031 Force two-norm initial, final = 0.0311641 5.16838e-10 Force max component initial, final = 0.0301463 3.69325e-10 Final line search alpha, max atom move = 0.5 1.84663e-10 Iterations, force evaluations = 1056 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.17 | 55.17 | 55.17 | 0.0 | 96.19 Neigh | 0.011361 | 0.011361 | 0.011361 | 0.0 | 0.02 Comm | 0.76068 | 0.76068 | 0.76068 | 0.0 | 1.33 Output | 0.013704 | 0.013704 | 0.013704 | 0.0 | 0.02 Modify | 0.028239 | 0.028239 | 0.028239 | 0.0 | 0.05 Other | | 1.37 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146502 ave 146502 max 146502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146502 Ave neighs/atom = 1262.95 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 : 56421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56421 -3.0398843 -3.0398843 5.8322654 -1.0871431 0.0066408237 18.577298 -3.0398843 0 56500 -3.0400104 -3.0400104 0.88424829 0.54933271 0.69334075 1.4100714 -3.0400104 0 56600 -3.0400144 -3.0400144 0.50899352 0.55474732 0.50898508 0.46324816 -3.0400144 0 56700 -3.0400147 -3.0400147 0.058653006 0.08177363 0.082670496 0.011514892 -3.0400147 0 56800 -3.0400148 -3.0400148 0.036269817 0.040924734 0.022685482 0.045199235 -3.0400148 0 56900 -3.0400148 -3.0400148 -0.025883472 -0.024916528 -0.030993049 -0.021740838 -3.0400148 0 57000 -3.0400148 -3.0400148 0.012737476 0.0070203153 0.014928946 0.016263167 -3.0400148 0 57100 -3.0400148 -3.0400148 -0.00047413902 -0.0012691216 -0.00022179885 6.8503348e-05 -3.0400148 0 57127 -3.0400148 -3.0400148 -5.2374425e-07 -3.9283688e-06 -1.862393e-06 4.2195291e-06 -3.0400148 0 Loop time of 38.4866 on 1 procs for 706 steps with 116 atoms 40.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03988433584 -3.04001481548 -3.04001481548 Force two-norm initial, final = 0.026378 1.10933e-07 Force max component initial, final = 0.0255163 2.70245e-08 Final line search alpha, max atom move = 0.5 1.35123e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.04 | 37.04 | 37.04 | 0.0 | 96.24 Neigh | 0.037723 | 0.037723 | 0.037723 | 0.0 | 0.10 Comm | 0.50762 | 0.50762 | 0.50762 | 0.0 | 1.32 Output | 0.021035 | 0.021035 | 0.021035 | 0.0 | 0.05 Modify | 0.00317 | 0.00317 | 0.00317 | 0.0 | 0.01 Other | | 0.8772 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146510 ave 146510 max 146510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146510 Ave neighs/atom = 1263.02 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 : 57127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57127 -3.0388104 -3.0388104 4.7327891 -1.0628548 0.036051928 15.22517 -3.0388104 0 57200 -3.038898 -3.038898 -0.0066125796 0.080727137 -0.38821875 0.28765387 -3.038898 0 57300 -3.0388992 -3.0388992 -0.076135117 -0.10082676 -0.0083112869 -0.1192673 -3.0388992 0 57400 -3.0388994 -3.0388994 0.0020881422 0.011157615 -0.050774008 0.045880819 -3.0388994 0 57500 -3.0388994 -3.0388994 -0.0018790815 -0.0047165147 -0.001343619 0.0004228893 -3.0388994 0 57600 -3.0388994 -3.0388994 -0.00053090659 -0.00012124229 -0.0001278263 -0.0013436512 -3.0388994 0 57700 -3.0388994 -3.0388994 0.00043851799 0.0008567643 0.0003174003 0.00014138937 -3.0388994 0 57800 -3.0388994 -3.0388994 1.6596974e-05 1.1813619e-05 -4.7786586e-05 8.5763891e-05 -3.0388994 0 57839 -3.0388994 -3.0388994 -1.1027878e-07 -1.3175398e-07 -8.5510545e-08 -1.1357181e-07 -3.0388994 0 Loop time of 34.9339 on 1 procs for 712 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03881035262 -3.03889943701 -3.03889943701 Force two-norm initial, final = 0.0216323 4.99621e-09 Force max component initial, final = 0.020921 1.11338e-09 Final line search alpha, max atom move = 0.5 5.5669e-10 Iterations, force evaluations = 712 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.611 | 33.611 | 33.611 | 0.0 | 96.21 Neigh | 0.092006 | 0.092006 | 0.092006 | 0.0 | 0.26 Comm | 0.42787 | 0.42787 | 0.42787 | 0.0 | 1.22 Output | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.00 Modify | 0.018666 | 0.018666 | 0.018666 | 0.0 | 0.05 Other | | 0.7838 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146476 ave 146476 max 146476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146476 Ave neighs/atom = 1262.72 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 : 57839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57839 -3.0379684 -3.0379684 3.7150457 -0.91482122 0.043613532 12.016345 -3.0379684 0 57900 -3.0380237 -3.0380237 0.57818018 0.63886397 0.2536183 0.84205828 -3.0380237 0 58000 -3.0380245 -3.0380245 0.023510205 0.049549675 0.012766261 0.0082146799 -3.0380245 0 58100 -3.0380246 -3.0380246 0.043249358 0.054391743 -0.028800031 0.10415636 -3.0380246 0 58200 -3.0380247 -3.0380247 -0.010644519 0.020697346 -0.044651796 -0.0079791072 -3.0380247 0 58300 -3.0380247 -3.0380247 -0.00034006691 -0.00085241952 -0.00059563278 0.00042785157 -3.0380247 0 58400 -3.0380247 -3.0380247 -1.5430932e-05 -5.8693886e-06 -1.2736106e-05 -2.7687303e-05 -3.0380247 0 58414 -3.0380247 -3.0380247 -6.8459625e-05 -7.2573566e-05 -8.7270963e-05 -4.5534347e-05 -3.0380247 0 Loop time of 30.6326 on 1 procs for 575 steps with 116 atoms 39.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03796835253 -3.038024701 -3.038024701 Force two-norm initial, final = 0.0170789 1.70216e-07 Force max component initial, final = 0.0165176 1.19993e-07 Final line search alpha, max atom move = 1 1.19993e-07 Iterations, force evaluations = 575 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.424 | 29.424 | 29.424 | 0.0 | 96.05 Neigh | 0.025786 | 0.025786 | 0.025786 | 0.0 | 0.08 Comm | 0.38172 | 0.38172 | 0.38172 | 0.0 | 1.25 Output | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.00 Modify | 0.0025008 | 0.0025008 | 0.0025008 | 0.0 | 0.01 Other | | 0.798 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146300 ave 146300 max 146300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146300 Ave neighs/atom = 1261.21 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 : 58414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58414 -3.0373461 -3.0373461 2.7322071 -0.72306795 0.042043953 8.8776452 -3.0373461 0 58500 -3.0373764 -3.0373764 0.18728646 -0.19369117 0.42869373 0.32685682 -3.0373764 0 58600 -3.0373776 -3.0373776 -0.11870046 -0.23234927 -0.18312051 0.059368395 -3.0373776 0 58700 -3.0373777 -3.0373777 0.0064471246 0.039284358 -0.020377033 0.0004340487 -3.0373777 0 58800 -3.0373777 -3.0373777 -0.013644373 -0.012296293 -0.029587843 0.00095101826 -3.0373777 0 58900 -3.0373778 -3.0373778 -0.0092267078 -0.0044281425 -0.01627728 -0.0069747002 -3.0373778 0 59000 -3.0373778 -3.0373778 -0.007178432 -0.0088231745 -0.0035387044 -0.0091734172 -3.0373778 0 59100 -3.0373778 -3.0373778 -0.00011513964 -0.00021339724 8.9994284e-05 -0.00022201596 -3.0373778 0 59124 -3.0373778 -3.0373778 2.4301162e-07 -9.806061e-07 5.7736707e-07 1.1322739e-06 -3.0373778 0 Loop time of 36.8089 on 1 procs for 710 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03734606575 -3.03737776256 -3.03737776256 Force two-norm initial, final = 0.0126275 1.49021e-07 Force max component initial, final = 0.0122067 2.95382e-08 Final line search alpha, max atom move = 0.5 1.47691e-08 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.408 | 35.408 | 35.408 | 0.0 | 96.19 Neigh | 0.053766 | 0.053766 | 0.053766 | 0.0 | 0.15 Comm | 0.49534 | 0.49534 | 0.49534 | 0.0 | 1.35 Output | 0.02677 | 0.02677 | 0.02677 | 0.0 | 0.07 Modify | 0.0028954 | 0.0028954 | 0.0028954 | 0.0 | 0.01 Other | | 0.8225 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146317 ave 146317 max 146317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146317 Ave neighs/atom = 1261.35 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 : 59124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59124 -3.0369337 -3.0369337 1.7901204 -0.52219867 0.033024853 5.8595351 -3.0369337 0 59200 -3.036948 -3.036948 0.037959661 0.089997014 0.056190622 -0.032308652 -3.036948 0 59300 -3.0369483 -3.0369483 0.012962278 0.0070316032 0.027551609 0.0043036207 -3.0369483 0 59400 -3.0369483 -3.0369483 0.014153495 0.020525648 0.030312268 -0.0083774325 -3.0369483 0 59500 -3.0369483 -3.0369483 -0.0011342223 -0.00040022714 -0.00088628238 -0.0021161575 -3.0369483 0 59600 -3.0369483 -3.0369483 -0.00046781097 -0.00051829475 0.00062157212 -0.0015067103 -3.0369483 0 59700 -3.0369483 -3.0369483 -5.943403e-07 -1.498309e-06 6.9357418e-07 -9.7828606e-07 -3.0369483 0 59800 -3.0369483 -3.0369483 -1.5227743e-07 -1.7118558e-07 9.0621046e-08 -3.7626775e-07 -3.0369483 0 59828 -3.0369483 -3.0369483 5.6832794e-08 -2.0801845e-09 -1.2597349e-07 2.9855205e-07 -3.0369483 0 Loop time of 33.4459 on 1 procs for 704 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03693370936 -3.03694832833 -3.03694832833 Force two-norm initial, final = 0.00834984 5.39782e-10 Force max component initial, final = 0.00805854 4.10596e-10 Final line search alpha, max atom move = 0.5 2.05298e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.388 | 32.388 | 32.388 | 0.0 | 96.84 Neigh | 0.036714 | 0.036714 | 0.036714 | 0.0 | 0.11 Comm | 0.32637 | 0.32637 | 0.32637 | 0.0 | 0.98 Output | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.00 Modify | 0.0028081 | 0.0028081 | 0.0028081 | 0.0 | 0.01 Other | | 0.6912 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146285 ave 146285 max 146285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146285 Ave neighs/atom = 1261.08 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59828 -3.0367251 -3.0367251 0.91093623 -0.25252543 0.01503877 2.9702953 -3.0367251 0 59900 -3.0367295 -3.0367295 -0.14109138 -0.35528802 -0.12319157 0.055205443 -3.0367295 0 60000 -3.0367296 -3.0367296 0.006780997 0.0066000954 0.0095866704 0.0041562251 -3.0367296 0 60100 -3.0367296 -3.0367296 -0.00010136216 -0.00022138146 -8.8675404e-05 5.9703674e-06 -3.0367296 0 60179 -3.0367296 -3.0367296 3.0546637e-05 1.7066064e-05 5.4822408e-05 1.9751438e-05 -3.0367296 0 Loop time of 16.8854 on 1 procs for 351 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 = -3.03672505486 -3.0367295977 -3.0367295977 Force two-norm initial, final = 0.00425581 8.57477e-08 Force max component initial, final = 0.0040856 7.54125e-08 Final line search alpha, max atom move = 1 7.54125e-08 Iterations, force evaluations = 351 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.348 | 16.348 | 16.348 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13043 | 0.13043 | 0.13043 | 0.0 | 0.77 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0016828 | 0.0016828 | 0.0016828 | 0.0 | 0.01 Other | | 0.4053 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146282 ave 146282 max 146282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146282 Ave neighs/atom = 1261.05 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 : 60179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60179 -3.0367168 -3.0367168 0.051765746 -0.0012665102 -0.0039561665 0.16051991 -3.0367168 0 60200 -3.0367176 -3.0367176 0.033169054 0.081357386 0.041882593 -0.023732815 -3.0367176 0 60300 -3.0367178 -3.0367178 0.00021801922 -0.025853761 0.003333507 0.023174312 -3.0367178 0 60400 -3.0367178 -3.0367178 -0.015939822 -0.010226895 -0.021491367 -0.016101204 -3.0367178 0 60500 -3.0367178 -3.0367178 -4.6331526e-05 -7.7223624e-05 0.0010290224 -0.0010907934 -3.0367178 0 60507 -3.0367178 -3.0367178 0.00024021356 0.00046984507 0.00020743047 4.3365128e-05 -3.0367178 0 Loop time of 17.3865 on 1 procs for 328 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 = -3.03671679455 -3.03671779454 -3.03671779454 Force two-norm initial, final = 0.000571929 8.34295e-07 Force max component initial, final = 0.000220809 6.46316e-07 Final line search alpha, max atom move = 1 6.46316e-07 Iterations, force evaluations = 328 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.931 | 16.931 | 16.931 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.86 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.01 Other | | 0.3047 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146201 ave 146201 max 146201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146201 Ave neighs/atom = 1260.35 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 : 60507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60507 -3.0369091 -3.0369091 -0.79275351 0.21921544 -0.03322223 -2.5642537 -3.0369091 0 60600 -3.0369127 -3.0369127 -0.0027368303 0.023265714 -0.17974264 0.14826644 -3.0369127 0 60700 -3.0369128 -3.0369128 0.0041807911 -0.038485821 0.016838961 0.034189233 -3.0369128 0 60800 -3.0369128 -3.0369128 -0.0099786483 -0.010744361 -0.0028039572 -0.016387626 -3.0369128 0 60869 -3.0369128 -3.0369128 -3.2353386e-06 8.8140699e-05 8.2966765e-05 -0.00018081348 -3.0369128 0 Loop time of 19.1623 on 1 procs for 362 steps with 116 atoms 38.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03690905639 -3.03691277474 -3.03691277474 Force two-norm initial, final = 0.00367927 6.17979e-07 Force max component initial, final = 0.00352737 2.48725e-07 Final line search alpha, max atom move = 0.5 1.24363e-07 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.605 | 18.605 | 18.605 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14256 | 0.14256 | 0.14256 | 0.0 | 0.74 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.01 Other | | 0.4134 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146213 ave 146213 max 146213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146213 Ave neighs/atom = 1260.46 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 : 60869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60869 -3.0373051 -3.0373051 -1.5932412 0.46887141 -0.032370868 -5.2162241 -3.0373051 0 60900 -3.037316 -3.037316 0.47430829 0.29658562 0.32464557 0.80169367 -3.037316 0 61000 -3.0373174 -3.0373174 0.03926479 -0.077738954 -0.10598479 0.30151812 -3.0373174 0 61100 -3.0373176 -3.0373176 -0.041534438 -0.064361812 -0.066858405 0.0066169019 -3.0373176 0 61200 -3.0373177 -3.0373177 -0.043577528 -0.03346623 -0.033883742 -0.063382611 -3.0373177 0 61300 -3.0373177 -3.0373177 -0.016503052 0.0052082622 -0.030755794 -0.023961626 -3.0373177 0 61400 -3.0373177 -3.0373177 -0.00017190059 -0.00021407052 -0.00039570111 9.406986e-05 -3.0373177 0 61500 -3.0373177 -3.0373177 -0.00018245101 -0.00023502777 -0.00022775474 -8.457053e-05 -3.0373177 0 61600 -3.0373177 -3.0373177 5.7753387e-07 9.5956059e-07 -3.3790152e-07 1.1109425e-06 -3.0373177 0 61700 -3.0373177 -3.0373177 3.4447356e-07 -3.9554599e-07 5.8976742e-07 8.3919925e-07 -3.0373177 0 61800 -3.0373177 -3.0373177 3.8058123e-08 6.9392535e-08 5.4775549e-08 -9.9937155e-09 -3.0373177 0 61860 -3.0373177 -3.0373177 6.6336252e-09 1.4971488e-08 3.6741917e-09 1.2551958e-09 -3.0373177 0 Loop time of 52.2976 on 1 procs for 991 steps with 116 atoms 38.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0373051078 -3.03731769458 -3.03731769458 Force two-norm initial, final = 0.00743296 2.62171e-11 Force max component initial, final = 0.00717493 2.05903e-11 Final line search alpha, max atom move = 1 2.05903e-11 Iterations, force evaluations = 991 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.644 | 50.644 | 50.644 | 0.0 | 96.84 Neigh | 0.0050728 | 0.0050728 | 0.0050728 | 0.0 | 0.01 Comm | 0.44691 | 0.44691 | 0.44691 | 0.0 | 0.85 Output | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.00 Modify | 0.0029402 | 0.0029402 | 0.0029402 | 0.0 | 0.01 Other | | 1.198 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146256 ave 146256 max 146256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146256 Ave neighs/atom = 1260.83 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 : 61860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61860 -3.0379114 -3.0379114 -2.4182567 0.64376203 -0.053893861 -7.8446383 -3.0379114 0 61900 -3.0379374 -3.0379374 -0.0040880323 0.22395531 -0.064466866 -0.17175254 -3.0379374 0 62000 -3.037939 -3.037939 0.086768732 0.12768455 0.077796566 0.05482508 -3.037939 0 62100 -3.0379391 -3.0379391 0.041829927 -0.037819285 0.046862489 0.11644658 -3.0379391 0 62200 -3.0379391 -3.0379391 -0.011807812 -0.024087938 -0.010714643 -0.00062085575 -3.0379391 0 62239 -3.0379391 -3.0379391 0.0003591444 -0.00010866414 -0.00033882901 0.0015249263 -3.0379391 0 Loop time of 22.4621 on 1 procs for 379 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 = -3.03791138848 -3.03793909414 -3.03793909414 Force two-norm initial, final = 0.0111569 2.44759e-06 Force max component initial, final = 0.0107888 2.09724e-06 Final line search alpha, max atom move = 1 2.09724e-06 Iterations, force evaluations = 379 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.673 | 21.673 | 21.673 | 0.0 | 96.49 Neigh | 0.0042968 | 0.0042968 | 0.0042968 | 0.0 | 0.02 Comm | 0.22931 | 0.22931 | 0.22931 | 0.0 | 1.02 Output | 0.030423 | 0.030423 | 0.030423 | 0.0 | 0.14 Modify | 0.0088913 | 0.0088913 | 0.0088913 | 0.0 | 0.04 Other | | 0.5162 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146416 ave 146416 max 146416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146416 Ave neighs/atom = 1262.21 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 : 62239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62239 -3.0387376 -3.0387376 -3.2431869 0.78053596 -0.073494213 -10.436602 -3.0387376 0 62300 -3.0387853 -3.0387853 -0.074038329 -0.1049062 -0.43873543 0.32152665 -3.0387853 0 62400 -3.0387868 -3.0387868 -0.04508551 -0.031921439 -0.059834276 -0.043500816 -3.0387868 0 62500 -3.0387868 -3.0387868 -0.0082418695 -0.0070795444 -0.006642102 -0.011003962 -3.0387868 0 62600 -3.0387868 -3.0387868 -0.00075844385 0.0030533997 0.0008003306 -0.0061290619 -3.0387868 0 62700 -3.0387868 -3.0387868 -0.0005496939 -0.00067437807 -0.00060968503 -0.00036501859 -3.0387868 0 62788 -3.0387868 -3.0387868 2.8078808e-06 1.7913037e-06 1.9873845e-06 4.6449543e-06 -3.0387868 0 Loop time of 25.3222 on 1 procs for 549 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 = -3.0387375637 -3.03878681944 -3.03878681944 Force two-norm initial, final = 0.0148297 1.02945e-08 Force max component initial, final = 0.0143506 6.3869e-09 Final line search alpha, max atom move = 1 6.3869e-09 Iterations, force evaluations = 549 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.56 | 24.56 | 24.56 | 0.0 | 96.99 Neigh | 0.005826 | 0.005826 | 0.005826 | 0.0 | 0.02 Comm | 0.20459 | 0.20459 | 0.20459 | 0.0 | 0.81 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.001533 | 0.001533 | 0.001533 | 0.0 | 0.01 Other | | 0.5499 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146652 ave 146652 max 146652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146652 Ave neighs/atom = 1264.24 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62788 -3.0397962 -3.0397962 -4.0496982 0.88023518 -0.055541435 -12.973788 -3.0397962 0 62800 -3.0398613 -3.0398613 0.15581913 -1.7974607 2.4276708 -0.16275269 -3.0398613 0 62900 -3.0398733 -3.0398733 -0.046010486 -0.058155662 -0.032072616 -0.047803181 -3.0398733 0 63000 -3.0398735 -3.0398735 -0.021063421 0.0032360469 -0.056025107 -0.010401202 -3.0398735 0 63100 -3.0398735 -3.0398735 -0.015391841 -0.021205046 -0.0039272881 -0.021043188 -3.0398735 0 63200 -3.0398735 -3.0398735 0.00014169276 0.0021904158 -0.0016604143 -0.00010492318 -3.0398735 0 63300 -3.0398735 -3.0398735 0.0009982554 0.00092561333 0.0017176749 0.00035147797 -3.0398735 0 63400 -3.0398735 -3.0398735 3.5796375e-05 -0.00034383204 -0.00061060203 0.0010618232 -3.0398735 0 63419 -3.0398735 -3.0398735 -0.00015185773 -0.0001023753 2.0707838e-05 -0.00037390572 -3.0398735 0 Loop time of 35.4713 on 1 procs for 631 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 = -3.03979617709 -3.03987352371 -3.03987352371 Force two-norm initial, final = 0.0184258 5.54929e-07 Force max component initial, final = 0.0178343 5.13985e-07 Final line search alpha, max atom move = 1 5.13985e-07 Iterations, force evaluations = 631 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.397 | 34.397 | 34.397 | 0.0 | 96.97 Neigh | 0.017488 | 0.017488 | 0.017488 | 0.0 | 0.05 Comm | 0.30557 | 0.30557 | 0.30557 | 0.0 | 0.86 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.021474 | 0.021474 | 0.021474 | 0.0 | 0.06 Other | | 0.7294 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146743 ave 146743 max 146743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146743 Ave neighs/atom = 1265.03 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63419 -3.0411003 -3.0411003 -4.8841995 0.88486255 -0.043015979 -15.494445 -3.0411003 0 63500 -3.0412071 -3.0412071 0.069842789 0.083402318 -0.32243459 0.44856064 -3.0412071 0 63600 -3.0412113 -3.0412113 0.29513313 0.38531457 0.36552643 0.13455838 -3.0412113 0 63700 -3.0412122 -3.0412122 0.031606143 -0.10030431 0.072827236 0.1222955 -3.0412122 0 63800 -3.0412125 -3.0412125 0.060231637 0.099436669 0.13030689 -0.049048647 -3.0412125 0 63900 -3.0412125 -3.0412125 0.0031972835 0.0043177054 0.0035632947 0.0017108506 -3.0412125 0 64000 -3.0412125 -3.0412125 0.0011497336 0.0014579222 0.0018089889 0.00018228976 -3.0412125 0 64019 -3.0412125 -3.0412125 0.0011667022 0.0012220568 0.0012875108 0.00099053911 -3.0412125 0 Loop time of 36.0757 on 1 procs for 600 steps with 116 atoms 36.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04110031844 -3.04121252184 -3.04121252184 Force two-norm initial, final = 0.0219916 2.9278e-06 Force max component initial, final = 0.0212919 1.7686e-06 Final line search alpha, max atom move = 1 1.7686e-06 Iterations, force evaluations = 600 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.945 | 34.945 | 34.945 | 0.0 | 96.86 Neigh | 0.02598 | 0.02598 | 0.02598 | 0.0 | 0.07 Comm | 0.3578 | 0.3578 | 0.3578 | 0.0 | 0.99 Output | 0.024976 | 0.024976 | 0.024976 | 0.0 | 0.07 Modify | 0.010684 | 0.010684 | 0.010684 | 0.0 | 0.03 Other | | 0.7117 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146747 ave 146747 max 146747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146747 Ave neighs/atom = 1265.06 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 : 64019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64019 -3.0426631 -3.0426631 -5.7224673 0.78765592 -0.012646751 -17.942411 -3.0426631 0 64100 -3.0428133 -3.0428133 0.25310017 0.54961343 0.25089535 -0.041208258 -3.0428133 0 64200 -3.0428157 -3.0428157 0.11390252 0.036499501 0.11848863 0.18671942 -3.0428157 0 64300 -3.0428163 -3.0428163 0.130766 0.31387319 0.10917444 -0.030749647 -3.0428163 0 64400 -3.0428164 -3.0428164 0.0015884807 0.02072071 0.0012732655 -0.017228533 -3.0428164 0 64500 -3.0428164 -3.0428164 0.0029742168 0.005973805 0.0028408512 0.00010799402 -3.0428164 0 64600 -3.0428164 -3.0428164 1.8780483e-06 1.9395044e-06 1.2111471e-06 2.4834933e-06 -3.0428164 0 64700 -3.0428164 -3.0428164 3.5155469e-08 1.6948145e-08 3.956061e-08 4.8957651e-08 -3.0428164 0 64726 -3.0428164 -3.0428164 -1.2597357e-08 -1.2864207e-08 -1.305108e-08 -1.1876785e-08 -3.0428164 0 Loop time of 35.2507 on 1 procs for 707 steps with 116 atoms 39.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04266310055 -3.04281644784 -3.04281644784 Force two-norm initial, final = 0.0254518 3.21505e-11 Force max component initial, final = 0.0246455 1.79192e-11 Final line search alpha, max atom move = 0.5 8.95958e-12 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.405 | 34.405 | 34.405 | 0.0 | 97.60 Neigh | 0.051508 | 0.051508 | 0.051508 | 0.0 | 0.15 Comm | 0.25942 | 0.25942 | 0.25942 | 0.0 | 0.74 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0019894 | 0.0019894 | 0.0019894 | 0.0 | 0.01 Other | | 0.5324 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146609 ave 146609 max 146609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146609 Ave neighs/atom = 1263.87 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 : 64726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64726 -3.0444932 -3.0444932 -6.548135 0.53172425 0.065762835 -20.241892 -3.0444932 0 64800 -3.0446831 -3.0446831 0.18904352 -0.80196172 0.50791922 0.86117305 -3.0446831 0 64900 -3.0446919 -3.0446919 -0.2168464 -0.50140936 -0.16633547 0.017205637 -3.0446919 0 65000 -3.0446925 -3.0446925 -0.054010879 -0.041212904 -0.1187043 -0.0021154351 -3.0446925 0 65100 -3.0446926 -3.0446926 0.02374851 0.016587735 -0.010300061 0.064957855 -3.0446926 0 65200 -3.0446926 -3.0446926 0.020768997 0.011152666 0.027229395 0.023924931 -3.0446926 0 65300 -3.0446926 -3.0446926 -5.85259e-05 0.00018142325 -7.217992e-05 -0.00028482103 -3.0446926 0 65400 -3.0446926 -3.0446926 -4.9644762e-05 -4.5207612e-05 -6.541143e-05 -3.8315243e-05 -3.0446926 0 65437 -3.0446926 -3.0446926 1.0453335e-06 -5.5917404e-06 -7.6484926e-08 8.8042258e-06 -3.0446926 0 Loop time of 41.1799 on 1 procs for 711 steps with 116 atoms 36.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04449322775 -3.04469261859 -3.04469261859 Force two-norm initial, final = 0.0287017 4.0803e-08 Force max component initial, final = 0.0277906 1.20877e-08 Final line search alpha, max atom move = 0.5 6.04387e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.701 | 39.701 | 39.701 | 0.0 | 96.41 Neigh | 0.054415 | 0.054415 | 0.054415 | 0.0 | 0.13 Comm | 0.35941 | 0.35941 | 0.35941 | 0.0 | 0.87 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0019648 | 0.0019648 | 0.0019648 | 0.0 | 0.00 Other | | 1.063 | | | 2.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146765 ave 146765 max 146765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146765 Ave neighs/atom = 1265.22 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 : 65437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65437 -3.0465883 -3.0465883 -7.3026675 0.13971166 0.20625999 -22.253974 -3.0465883 0 65500 -3.0468323 -3.0468323 -0.0034099515 2.0678083 -0.84089008 -1.2371481 -3.0468323 0 65600 -3.0468349 -3.0468349 0.0087723752 -0.009015041 0.0058230133 0.029509153 -3.0468349 0 65700 -3.046835 -3.046835 -0.0031241887 -0.0048539551 0.0054685503 -0.0099871611 -3.046835 0 65796 -3.046835 -3.046835 2.2983927e-06 1.3338728e-06 -3.4515154e-07 5.9064568e-06 -3.046835 0 Loop time of 19.4317 on 1 procs for 359 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 = -3.04658834073 -3.0468349824 -3.0468349824 Force two-norm initial, final = 0.0315547 5.23094e-08 Force max component initial, final = 0.0305365 1.05841e-08 Final line search alpha, max atom move = 0.5 5.29207e-09 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.815 | 18.815 | 18.815 | 0.0 | 96.83 Neigh | 0.039998 | 0.039998 | 0.039998 | 0.0 | 0.21 Comm | 0.14994 | 0.14994 | 0.14994 | 0.0 | 0.77 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.00 Other | | 0.4257 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146996 ave 146996 max 146996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146996 Ave neighs/atom = 1267.21 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 : 65796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65796 -3.0489225 -3.0489225 -7.9412968 -0.4782868 0.43004109 -23.775645 -3.0489225 0 65800 -3.049107 -3.049107 -5.5005669 0.95341756 -2.1919812 -15.263137 -3.049107 0 65900 -3.0492033 -3.0492033 0.94314736 0.46992503 1.1444198 1.2150972 -3.0492033 0 66000 -3.0492101 -3.0492101 -0.20890732 -0.43668092 -0.27516083 0.085119795 -3.0492101 0 66100 -3.0492105 -3.0492105 0.059548332 0.019920705 0.089912278 0.068812012 -3.0492105 0 66200 -3.0492106 -3.0492106 -0.019717703 -0.029635412 -0.022622827 -0.0068948706 -3.0492106 0 66300 -3.0492106 -3.0492106 -0.0069819504 0.0010497109 0.0082949035 -0.030290466 -3.0492106 0 66400 -3.0492106 -3.0492106 0.0060399128 0.0062362408 0.0083127753 0.0035707222 -3.0492106 0 66500 -3.0492106 -3.0492106 0.00012090848 -0.0063466559 0.0036595357 0.0030498457 -3.0492106 0 66527 -3.0492106 -3.0492106 -0.00037736097 -0.00066487957 -0.00068834362 0.00022114029 -3.0492106 0 Loop time of 41.0734 on 1 procs for 731 steps with 116 atoms 38.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04892251751 -3.04921058511 -3.04921058511 Force two-norm initial, final = 0.0337333 1.48347e-06 Force max component initial, final = 0.0326051 9.43436e-07 Final line search alpha, max atom move = 1 9.43436e-07 Iterations, force evaluations = 731 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.912 | 39.912 | 39.912 | 0.0 | 97.17 Neigh | 0.020026 | 0.020026 | 0.020026 | 0.0 | 0.05 Comm | 0.46423 | 0.46423 | 0.46423 | 0.0 | 1.13 Output | 0.019077 | 0.019077 | 0.019077 | 0.0 | 0.05 Modify | 0.0048592 | 0.0048592 | 0.0048592 | 0.0 | 0.01 Other | | 0.6529 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147128 ave 147128 max 147128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147128 Ave neighs/atom = 1268.34 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 : 66527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66527 -3.051428 -3.051428 -8.3017696 -1.3171635 0.84120505 -24.429351 -3.051428 0 66600 -3.0517329 -3.0517329 -0.80069836 -0.77539984 -1.2769276 -0.34976767 -3.0517329 0 66700 -3.0517394 -3.0517394 -0.179791 -0.24717475 -0.17168921 -0.12050905 -3.0517394 0 66800 -3.0517395 -3.0517395 -0.0047743651 -0.0048955098 -0.0067624574 -0.0026651281 -3.0517395 0 66900 -3.0517395 -3.0517395 -0.000159513 0.00026499947 -0.0025477473 0.0018042089 -3.0517395 0 67000 -3.0517395 -3.0517395 0.0002696979 0.0001188504 0.00079924419 -0.00010900089 -3.0517395 0 67100 -3.0517395 -3.0517395 -0.00014743099 -9.0475679e-05 -0.00016079904 -0.00019101825 -3.0517395 0 67200 -3.0517395 -3.0517395 8.3989166e-06 4.1658109e-05 -3.4549896e-05 1.8088536e-05 -3.0517395 0 67238 -3.0517395 -3.0517395 2.6627469e-07 -2.977155e-06 3.8509207e-06 -7.4941639e-08 -3.0517395 0 Loop time of 39.3146 on 1 procs for 711 steps with 116 atoms 38.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05142798852 -3.05173948598 -3.05173948598 Force two-norm initial, final = 0.0347331 9.62796e-09 Force max component initial, final = 0.0334806 5.27459e-09 Final line search alpha, max atom move = 0.5 2.63729e-09 Iterations, force evaluations = 711 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.939 | 37.939 | 37.939 | 0.0 | 96.50 Neigh | 0.10299 | 0.10299 | 0.10299 | 0.0 | 0.26 Comm | 0.36305 | 0.36305 | 0.36305 | 0.0 | 0.92 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.0030041 | 0.0030041 | 0.0030041 | 0.0 | 0.01 Other | | 0.9064 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147213 ave 147213 max 147213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147213 Ave neighs/atom = 1269.08 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 : 67238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67238 -3.0539717 -3.0539717 -8.2547543 -2.3942629 1.4467138 -23.816714 -3.0539717 0 67300 -3.0542659 -3.0542659 -0.87015529 -0.65580987 -0.93076064 -1.0238954 -3.0542659 0 67400 -3.0542724 -3.0542724 -0.24665722 -0.72484751 -0.29779847 0.28267434 -3.0542724 0 67500 -3.054273 -3.054273 0.04101451 -0.016165275 -0.019888918 0.15909772 -3.054273 0 67600 -3.054273 -3.054273 0.088567316 -0.041975262 0.092867869 0.21480934 -3.054273 0 67700 -3.0542731 -3.0542731 -0.052977761 -0.040731107 -0.041034301 -0.077167875 -3.0542731 0 67800 -3.0542731 -3.0542731 -0.0061911455 -0.0053784987 -0.0071143042 -0.0060806335 -3.0542731 0 67900 -3.0542731 -3.0542731 -0.0019812605 -0.0022212326 -0.0023766834 -0.0013458657 -3.0542731 0 68000 -3.0542731 -3.0542731 -0.00057693498 -0.0015260413 3.2417608e-05 -0.00023718131 -3.0542731 0 68100 -3.0542731 -3.0542731 -0.00010331809 6.5215302e-05 -0.00029127026 -8.3899318e-05 -3.0542731 0 68200 -3.0542731 -3.0542731 -0.00015732732 -0.00028996037 1.4787431e-05 -0.00019680901 -3.0542731 0 68293 -3.0542731 -3.0542731 -5.8759661e-06 -2.6587766e-05 7.402042e-06 1.5578256e-06 -3.0542731 0 Loop time of 55.7003 on 1 procs for 1055 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05397167007 -3.05427309766 -3.05427309766 Force two-norm initial, final = 0.0340321 4.47736e-08 Force max component initial, final = 0.0326204 3.63905e-08 Final line search alpha, max atom move = 0.5 1.81953e-08 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.498 | 53.498 | 53.498 | 0.0 | 96.05 Neigh | 0.099326 | 0.099326 | 0.099326 | 0.0 | 0.18 Comm | 0.73269 | 0.73269 | 0.73269 | 0.0 | 1.32 Output | 0.0032158 | 0.0032158 | 0.0032158 | 0.0 | 0.01 Modify | 0.0088692 | 0.0088692 | 0.0088692 | 0.0 | 0.02 Other | | 1.358 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147167 ave 147167 max 147167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147167 Ave neighs/atom = 1268.68 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 : 68293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68293 -3.0563368 -3.0563368 -7.5516808 -3.6541833 2.3312833 -21.332142 -3.0563368 0 68300 -3.0565027 -3.0565027 -0.19990883 -1.6815567 -0.51378173 1.5956119 -3.0565027 0 68400 -3.0565779 -3.0565779 0.22979107 0.73488203 0.61227155 -0.65778038 -3.0565779 0 68500 -3.0565829 -3.0565829 0.060263775 0.069010201 0.25829684 -0.14651571 -3.0565829 0 68600 -3.0565831 -3.0565831 -0.032986776 -0.034606725 -0.12026038 0.05590678 -3.0565831 0 68700 -3.0565832 -3.0565832 -0.021141623 -0.014513622 -0.034269979 -0.014641267 -3.0565832 0 68800 -3.0565832 -3.0565832 -0.0011933013 -0.00030505708 -0.0022123713 -0.0010624755 -3.0565832 0 68900 -3.0565832 -3.0565832 -2.5058481e-05 -3.2006878e-05 -9.1308824e-06 -3.4037684e-05 -3.0565832 0 68906 -3.0565832 -3.0565832 -8.6542857e-06 5.6297721e-06 -1.8298866e-05 -1.3293764e-05 -3.0565832 0 Loop time of 30.3322 on 1 procs for 613 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05633683755 -3.05658322633 -3.05658322633 Force two-norm initial, final = 0.0308893 3.19657e-08 Force max component initial, final = 0.0292 2.50331e-08 Final line search alpha, max atom move = 1 2.50331e-08 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.381 | 29.381 | 29.381 | 0.0 | 96.86 Neigh | 0.041407 | 0.041407 | 0.041407 | 0.0 | 0.14 Comm | 0.36727 | 0.36727 | 0.36727 | 0.0 | 1.21 Output | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.00 Modify | 0.0027168 | 0.0027168 | 0.0027168 | 0.0 | 0.01 Other | | 0.5393 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147366 ave 147366 max 147366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147366 Ave neighs/atom = 1270.4 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 : 68906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68906 -3.0582404 -3.0582404 -5.9949024 -4.8309375 3.4798794 -16.633649 -3.0582404 0 69000 -3.0583923 -3.0583923 -0.93818697 -0.57849342 -0.43725169 -1.7988158 -3.0583923 0 69100 -3.058395 -3.058395 -0.048308386 -0.13381323 -0.063154653 0.052042727 -3.058395 0 69200 -3.0583952 -3.0583952 0.083737391 0.071504177 0.028799681 0.15090831 -3.0583952 0 69300 -3.0583953 -3.0583953 -2.4675228e-05 0.019434417 0.022213781 -0.041722224 -3.0583953 0 69400 -3.0583953 -3.0583953 -0.0073859229 -0.0097379769 -0.0092635876 -0.0031562042 -3.0583953 0 69500 -3.0583953 -3.0583953 0.0015645556 -5.846869e-05 -0.00055284062 0.005304976 -3.0583953 0 69600 -3.0583953 -3.0583953 9.6970759e-05 0.00013432253 0.0001375418 1.9047939e-05 -3.0583953 0 69665 -3.0583953 -3.0583953 2.5326228e-05 2.8669876e-05 1.2399465e-05 3.4909343e-05 -3.0583953 0 Loop time of 41.6358 on 1 procs for 759 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 = -3.05824040901 -3.05839531391 -3.05839531391 Force two-norm initial, final = 0.0250406 6.94998e-08 Force max component initial, final = 0.0227569 4.77656e-08 Final line search alpha, max atom move = 1 4.77656e-08 Iterations, force evaluations = 759 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.696 | 39.696 | 39.696 | 0.0 | 95.34 Neigh | 0.047441 | 0.047441 | 0.047441 | 0.0 | 0.11 Comm | 0.64444 | 0.64444 | 0.64444 | 0.0 | 1.55 Output | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.00 Modify | 0.0079412 | 0.0079412 | 0.0079412 | 0.0 | 0.02 Other | | 1.24 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147350 ave 147350 max 147350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147350 Ave neighs/atom = 1270.26 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 : 69665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69665 -3.0594179 -3.0594179 -3.6964073 -5.7590139 4.7388527 -10.069061 -3.0594179 0 69700 -3.0594761 -3.0594761 0.477945 -0.49271022 1.5895418 0.33700339 -3.0594761 0 69800 -3.0594814 -3.0594814 -0.46221336 -0.49312779 -0.70082151 -0.19269077 -3.0594814 0 69900 -3.059482 -3.059482 0.10336882 0.20474482 0.026869771 0.078491866 -3.059482 0 70000 -3.0594822 -3.0594822 -0.040934416 -0.051476312 0.012547609 -0.083874546 -3.0594822 0 70100 -3.0594822 -3.0594822 -0.018662576 -0.0094857586 -0.021667908 -0.024834062 -3.0594822 0 70200 -3.0594822 -3.0594822 -0.00011851241 -6.6240949e-05 -0.00026318283 -2.6113453e-05 -3.0594822 0 70290 -3.0594822 -3.0594822 1.4066209e-07 -3.5450323e-05 9.8438115e-06 2.6028498e-05 -3.0594822 0 Loop time of 29.3346 on 1 procs for 625 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05941790639 -3.05948222359 -3.05948222359 Force two-norm initial, final = 0.0176547 6.90394e-08 Force max component initial, final = 0.0137704 4.84789e-08 Final line search alpha, max atom move = 0.5 2.42395e-08 Iterations, force evaluations = 625 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.114 | 28.114 | 28.114 | 0.0 | 95.84 Neigh | 0.01853 | 0.01853 | 0.01853 | 0.0 | 0.06 Comm | 0.43115 | 0.43115 | 0.43115 | 0.0 | 1.47 Output | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.00 Modify | 0.0023651 | 0.0023651 | 0.0023651 | 0.0 | 0.01 Other | | 0.7685 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147154 ave 147154 max 147154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147154 Ave neighs/atom = 1268.57 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 : 70290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70290 -3.0597604 -3.0597604 -0.9983542 -6.1242345 5.8200227 -2.6908508 -3.0597604 0 70300 -3.0597723 -3.0597723 -1.3921319 -1.3501812 -1.323438 -1.5027764 -3.0597723 0 70400 -3.0597749 -3.0597749 0.13191446 0.19344968 0.27050315 -0.068209442 -3.0597749 0 70500 -3.0597752 -3.0597752 0.03470599 -0.014063678 -0.032793478 0.15097513 -3.0597752 0 70600 -3.0597753 -3.0597753 -0.046445844 -0.032396183 -0.066125442 -0.040815907 -3.0597753 0 70700 -3.0597753 -3.0597753 -0.0055222361 -0.0023523534 -0.008955145 -0.0052592099 -3.0597753 0 70800 -3.0597753 -3.0597753 -0.00040144341 -0.00038786174 -0.00044039435 -0.00037607416 -3.0597753 0 70900 -3.0597753 -3.0597753 -0.00011967062 -0.00041685435 5.9792168e-05 -1.9496906e-06 -3.0597753 0 70996 -3.0597753 -3.0597753 2.8116227e-08 2.499044e-06 -6.2872527e-06 3.8725574e-06 -3.0597753 0 Loop time of 34.6447 on 1 procs for 706 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0597603954 -3.05977527536 -3.05977527536 Force two-norm initial, final = 0.0122805 4.18445e-08 Force max component initial, final = 0.00837361 1.15408e-08 Final line search alpha, max atom move = 0.5 5.77042e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.267 | 33.267 | 33.267 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4852 | 0.4852 | 0.4852 | 0.0 | 1.40 Output | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.00 Modify | 0.046564 | 0.046564 | 0.046564 | 0.0 | 0.13 Other | | 0.8453 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147162 ave 147162 max 147162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147162 Ave neighs/atom = 1268.64 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 : 70996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70996 -3.0594011 -3.0594011 1.3465406 0.25044616 0.19083697 3.5983387 -3.0594011 0 71000 -3.0594046 -3.0594046 -2.4798359 -4.6912513 -3.99993 1.2516734 -3.0594046 0 71100 -3.0594076 -3.0594076 -0.00051104727 0.0051286445 -0.00480969 -0.0018520963 -3.0594076 0 71200 -3.0594076 -3.0594076 -0.0013380738 -0.0017316681 -0.00090968291 -0.0013728705 -3.0594076 0 71300 -3.0594076 -3.0594076 2.6432231e-05 -0.00010709447 0.00012776858 5.8622583e-05 -3.0594076 0 71351 -3.0594076 -3.0594076 1.0819792e-08 -8.9858577e-07 4.1685793e-07 5.1418721e-07 -3.0594076 0 Loop time of 17.3444 on 1 procs for 355 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05940112836 -3.05940761255 -3.05940761255 Force two-norm initial, final = 0.00514312 1.36862e-08 Force max component initial, final = 0.00491969 3.16341e-09 Final line search alpha, max atom move = 0.5 1.5817e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.569 | 16.569 | 16.569 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45907 | 0.45907 | 0.45907 | 0.0 | 2.65 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 0.01 Other | | 0.3141 | | | 1.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147222 ave 147222 max 147222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147222 Ave neighs/atom = 1269.16 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 : 71351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71351 -3.0589291 -3.0589291 1.713841 -5.7011722 6.2009267 4.6417686 -3.0589291 0 71400 -3.0589448 -3.0589448 0.24122534 0.48483424 0.16715279 0.071688991 -3.0589448 0 71500 -3.0589455 -3.0589455 -0.10060875 0.099990843 -0.22769838 -0.17411871 -3.0589455 0 71600 -3.0589456 -3.0589456 -0.0094698302 0.017884579 -0.050516373 0.0042223037 -3.0589456 0 71700 -3.0589457 -3.0589457 0.10389376 0.12663339 0.075460236 0.10958764 -3.0589457 0 71800 -3.0589457 -3.0589457 0.015791108 0.017555742 0.015569405 0.014248179 -3.0589457 0 71900 -3.0589457 -3.0589457 0.002228939 0.0015086362 0.0017125713 0.0034656095 -3.0589457 0 72000 -3.0589457 -3.0589457 8.1491817e-06 2.2232375e-06 1.0929752e-06 2.1131333e-05 -3.0589457 0 72055 -3.0589457 -3.0589457 3.6205661e-07 4.8481427e-07 7.0918953e-07 -1.0783396e-07 -3.0589457 0 Loop time of 33.1821 on 1 procs for 704 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05892909247 -3.05894570058 -3.05894570058 Force two-norm initial, final = 0.0133318 4.4825e-09 Force max component initial, final = 0.0084786 1.08397e-09 Final line search alpha, max atom move = 0.5 5.41986e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.973 | 31.973 | 31.973 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42289 | 0.42289 | 0.42289 | 0.0 | 1.27 Output | 0.007726 | 0.007726 | 0.007726 | 0.0 | 0.02 Modify | 0.009763 | 0.009763 | 0.009763 | 0.0 | 0.03 Other | | 0.7684 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147202 ave 147202 max 147202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147202 Ave neighs/atom = 1268.98 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 : 72055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72055 -3.0580394 -3.0580394 3.2784876 -5.0858158 6.1397764 8.7815023 -3.0580394 0 72100 -3.0580749 -3.0580749 -0.77075129 -1.2867715 -0.62521872 -0.40026363 -3.0580749 0 72200 -3.0580776 -3.0580776 0.0082285868 0.17259327 -0.16167711 0.013769599 -3.0580776 0 72300 -3.0580779 -3.0580779 0.05735333 0.053803909 0.088478038 0.029778044 -3.0580779 0 72400 -3.0580779 -3.0580779 0.016644007 -0.018661588 0.011212314 0.057381295 -3.0580779 0 72500 -3.058078 -3.058078 0.0037592158 0.0019487444 -0.0025894963 0.011918399 -3.058078 0 72600 -3.058078 -3.058078 -0.0004752513 -0.00053341142 -0.00020206137 -0.00069028111 -3.058078 0 72700 -3.058078 -3.058078 1.6076778e-05 1.8687477e-05 1.5783015e-05 1.3759842e-05 -3.058078 0 72765 -3.058078 -3.058078 -1.0876718e-09 1.634331e-07 -1.1949491e-07 -4.7201203e-08 -3.058078 0 Loop time of 33.4096 on 1 procs for 710 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05803944385 -3.05807795707 -3.05807795707 Force two-norm initial, final = 0.0165926 4.63905e-10 Force max component initial, final = 0.0120082 2.23577e-10 Final line search alpha, max atom move = 0.5 1.11789e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.372 | 32.372 | 32.372 | 0.0 | 96.90 Neigh | 0.030659 | 0.030659 | 0.030659 | 0.0 | 0.09 Comm | 0.32698 | 0.32698 | 0.32698 | 0.0 | 0.98 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.0027621 | 0.0027621 | 0.0027621 | 0.0 | 0.01 Other | | 0.6762 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147402 ave 147402 max 147402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147402 Ave neighs/atom = 1270.71 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 : 72765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72765 -3.0569956 -3.0569956 3.9393182 -4.2718758 5.5682045 10.521626 -3.0569956 0 72800 -3.0570425 -3.0570425 -0.40674587 -0.66509596 0.21001226 -0.76515391 -3.0570425 0 72900 -3.0570466 -3.0570466 0.36273811 0.4194729 0.17325725 0.49548417 -3.0570466 0 73000 -3.0570473 -3.0570473 -0.02777256 -0.011789448 0.02411766 -0.09564589 -3.0570473 0 73100 -3.0570473 -3.0570473 -0.011904943 0.0001735212 -0.027865919 -0.0080224321 -3.0570473 0 73200 -3.0570473 -3.0570473 0.0005484392 -0.0049244649 0.0052858361 0.0012839464 -3.0570473 0 73300 -3.0570473 -3.0570473 0.0061009946 0.0048782471 0.0067669452 0.0066577915 -3.0570473 0 73400 -3.0570473 -3.0570473 0.0013286691 0.0017270317 0.0014259888 0.00083298678 -3.0570473 0 73500 -3.0570473 -3.0570473 -0.00014451731 -0.00027425588 -0.00012075235 -3.8543695e-05 -3.0570473 0 73600 -3.0570473 -3.0570473 3.3825823e-06 1.1055434e-05 4.4387515e-06 -5.3464385e-06 -3.0570473 0 73700 -3.0570473 -3.0570473 3.7545786e-08 5.5812882e-08 -1.8057333e-08 7.4881808e-08 -3.0570473 0 73800 -3.0570473 -3.0570473 -2.7249083e-08 -2.2179084e-08 -2.4969927e-08 -3.4598238e-08 -3.0570473 0 73822 -3.0570473 -3.0570473 -1.4740211e-10 -2.5609829e-10 -4.6076464e-11 -1.4003159e-10 -3.0570473 0 Loop time of 43.3052 on 1 procs for 1057 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 = -3.05699563669 -3.05704734198 -3.05704734198 Force two-norm initial, final = 0.0177804 3.22681e-12 Force max component initial, final = 0.0143903 6.16663e-13 Final line search alpha, max atom move = 0.5 3.08331e-13 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.603 | 41.603 | 41.603 | 0.0 | 96.07 Neigh | 0.03357 | 0.03357 | 0.03357 | 0.0 | 0.08 Comm | 0.61023 | 0.61023 | 0.61023 | 0.0 | 1.41 Output | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.00 Modify | 0.0038426 | 0.0038426 | 0.0038426 | 0.0 | 0.01 Other | | 1.053 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147470 ave 147470 max 147470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147470 Ave neighs/atom = 1271.29 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 : 73822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73822 -3.0559894 -3.0559894 3.8894249 -3.4030253 4.7001828 10.371117 -3.0559894 0 73900 -3.0560372 -3.0560372 -0.32595344 -0.53052495 0.39157016 -0.83890552 -3.0560372 0 74000 -3.0560388 -3.0560388 0.099551573 0.081959265 0.17441054 0.042284911 -3.0560388 0 74100 -3.0560388 -3.0560388 0.0073481499 0.0020485144 0.021565876 -0.0015699412 -3.0560388 0 74200 -3.0560388 -3.0560388 -0.0094257835 -0.0036659631 0.01138996 -0.036001347 -3.0560388 0 74300 -3.0560388 -3.0560388 -0.0010354844 -0.0017332391 0.00012105639 -0.0014942706 -3.0560388 0 74400 -3.0560388 -3.0560388 -4.7443263e-06 -6.5212461e-06 2.1044004e-06 -9.8161332e-06 -3.0560388 0 74500 -3.0560388 -3.0560388 -1.233751e-06 -6.7557237e-07 -1.1999996e-06 -1.8256811e-06 -3.0560388 0 74533 -3.0560388 -3.0560388 -1.2803352e-09 -2.6822645e-09 2.0023481e-09 -3.1610893e-09 -3.0560388 0 Loop time of 32.408 on 1 procs for 711 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 = -3.05598939051 -3.05603883803 -3.05603883803 Force two-norm initial, final = 0.0167504 6.62194e-11 Force max component initial, final = 0.0141876 1.41053e-11 Final line search alpha, max atom move = 0.5 7.05265e-12 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.126 | 31.126 | 31.126 | 0.0 | 96.04 Neigh | 0.012432 | 0.012432 | 0.012432 | 0.0 | 0.04 Comm | 0.41822 | 0.41822 | 0.41822 | 0.0 | 1.29 Output | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 0.01 Modify | 0.022958 | 0.022958 | 0.022958 | 0.0 | 0.07 Other | | 0.827 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147594 ave 147594 max 147594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147594 Ave neighs/atom = 1272.36 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 : 74533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74533 -3.0551347 -3.0551347 3.3523012 -2.5756393 3.6847949 8.9477479 -3.0551347 0 74600 -3.0551708 -3.0551708 -0.0035311955 -0.029587075 0.11449538 -0.095501891 -3.0551708 0 74700 -3.0551717 -3.0551717 -0.080072713 -0.13957 -0.045340759 -0.055307381 -3.0551717 0 74800 -3.0551717 -3.0551717 0.018227016 0.030310069 -0.011595039 0.035966018 -3.0551717 0 74900 -3.0551717 -3.0551717 0.0008032951 0.0024792979 -6.1885423e-05 -7.5272245e-06 -3.0551717 0 75000 -3.0551717 -3.0551717 -6.2650088e-05 -0.00030502865 0.00011440314 2.6752474e-06 -3.0551717 0 75100 -3.0551717 -3.0551717 -7.4991652e-07 1.4890687e-05 -1.1968102e-05 -5.1723351e-06 -3.0551717 0 75200 -3.0551717 -3.0551717 4.7465171e-07 -5.5960918e-07 1.1694942e-06 8.1407012e-07 -3.0551717 0 75300 -3.0551717 -3.0551717 2.3659832e-07 3.4277995e-07 6.8282864e-07 -3.1581364e-07 -3.0551717 0 75400 -3.0551717 -3.0551717 2.1724794e-07 -1.1820384e-07 1.6121748e-07 6.0873018e-07 -3.0551717 0 75500 -3.0551717 -3.0551717 -2.484761e-09 -4.3630683e-09 -5.6416384e-09 2.5504238e-09 -3.0551717 0 75535 -3.0551717 -3.0551717 1.4307199e-09 2.0396979e-09 2.3648037e-09 -1.1234186e-10 -3.0551717 0 Loop time of 42.4834 on 1 procs for 1002 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05513472017 -3.05517169074 -3.05517169074 Force two-norm initial, final = 0.0141364 4.43453e-12 Force max component initial, final = 0.0122431 3.23621e-12 Final line search alpha, max atom move = 1 3.23621e-12 Iterations, force evaluations = 1002 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.068 | 41.068 | 41.068 | 0.0 | 96.67 Neigh | 0.029114 | 0.029114 | 0.029114 | 0.0 | 0.07 Comm | 0.46703 | 0.46703 | 0.46703 | 0.0 | 1.10 Output | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.00 Modify | 0.0036006 | 0.0036006 | 0.0036006 | 0.0 | 0.01 Other | | 0.915 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147578 ave 147578 max 147578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147578 Ave neighs/atom = 1272.22 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 : 75535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75535 -3.0544932 -3.0544932 2.5249886 -1.8115164 2.6177025 6.7687797 -3.0544932 0 75600 -3.0545148 -3.0545148 0.042179441 0.15114483 -0.058211003 0.033604496 -3.0545148 0 75700 -3.054515 -3.054515 -0.0088066204 -0.014548286 -0.0058054828 -0.0060660926 -3.054515 0 75800 -3.054515 -3.054515 -0.00023998011 0.0001025371 0.0015473809 -0.0023698584 -3.054515 0 75900 -3.054515 -3.054515 -1.0904307e-07 -3.1102667e-06 3.527933e-06 -7.4479554e-07 -3.054515 0 75910 -3.054515 -3.054515 -1.0790354e-07 -3.0722987e-06 3.4857123e-06 -7.3712428e-07 -3.054515 0 Loop time of 15.9677 on 1 procs for 375 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05449322626 -3.05451498845 -3.05451498845 Force two-norm initial, final = 0.010575 2.37263e-08 Force max component initial, final = 0.00926346 4.77098e-09 Final line search alpha, max atom move = 0.5 2.38549e-09 Iterations, force evaluations = 375 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.445 | 15.445 | 15.445 | 0.0 | 96.73 Neigh | 0.0058179 | 0.0058179 | 0.0058179 | 0.0 | 0.04 Comm | 0.15508 | 0.15508 | 0.15508 | 0.0 | 0.97 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0013568 | 0.0013568 | 0.0013568 | 0.0 | 0.01 Other | | 0.3602 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147318 ave 147318 max 147318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147318 Ave neighs/atom = 1269.98 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 : 75910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75910 -3.0540963 -3.0540963 1.5848089 -1.0509018 1.5817153 4.2236132 -3.0540963 0 76000 -3.0541055 -3.0541055 -0.1177542 -0.16050627 -0.11159228 -0.081164055 -3.0541055 0 76100 -3.0541055 -3.0541055 -0.0026784539 -0.0080082834 0.0048805801 -0.0049076584 -3.0541055 0 76200 -3.0541055 -3.0541055 -0.00072384366 -0.00029545852 -0.00067637723 -0.0011996952 -3.0541055 0 76269 -3.0541055 -3.0541055 -2.2562197e-07 -1.0735315e-06 -3.8386567e-06 4.2353223e-06 -3.0541055 0 Loop time of 15.3442 on 1 procs for 359 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05409634766 -3.0541055294 -3.0541055294 Force two-norm initial, final = 0.00656549 1.9139e-07 Force max component initial, final = 0.00578113 3.42284e-08 Final line search alpha, max atom move = 0.5 1.71142e-08 Iterations, force evaluations = 359 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.775 | 14.775 | 14.775 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24716 | 0.24716 | 0.24716 | 0.0 | 1.61 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.01 Other | | 0.3203 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147694 ave 147694 max 147694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147694 Ave neighs/atom = 1273.22 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 : 76269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76269 -3.0539585 -3.0539585 0.56495888 -0.35220945 0.5522471 1.494839 -3.0539585 0 76300 -3.0539605 -3.0539605 0.11938572 0.13084085 0.098311864 0.12900444 -3.0539605 0 76400 -3.0539607 -3.0539607 0.04044023 0.074068389 0.045367339 0.0018849634 -3.0539607 0 76500 -3.0539607 -3.0539607 -0.0010155706 -0.00025065565 4.3796133e-05 -0.0028398522 -3.0539607 0 76570 -3.0539607 -3.0539607 -8.2582604e-05 -9.2427231e-05 4.9190049e-05 -0.00020451063 -3.0539607 0 Loop time of 13.2419 on 1 procs for 301 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 = -3.05395854056 -3.05396068169 -3.05396068169 Force two-norm initial, final = 0.00238023 3.72181e-07 Force max component initial, final = 0.00204628 2.79952e-07 Final line search alpha, max atom move = 0.5 1.39976e-07 Iterations, force evaluations = 301 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.74 | 12.74 | 12.74 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21277 | 0.21277 | 0.21277 | 0.0 | 1.61 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.01 Other | | 0.288 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147646 ave 147646 max 147646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147646 Ave neighs/atom = 1272.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76570 -3.0540836 -3.0540836 -0.45043637 0.31284076 -0.43224767 -1.2319022 -3.0540836 0 76600 -3.0540853 -3.0540853 -0.31002547 -0.28063216 -0.36139016 -0.2880541 -3.0540853 0 76700 -3.0540854 -3.0540854 0.0081483602 0.0010323625 -0.0049484249 0.028361143 -3.0540854 0 76800 -3.0540855 -3.0540855 -0.0015714872 -0.039846775 0.030928463 0.0042038508 -3.0540855 0 76900 -3.0540855 -3.0540855 -0.0003302001 -0.00040738138 -8.2454011e-05 -0.0005007649 -3.0540855 0 76924 -3.0540855 -3.0540855 4.4071187e-05 4.9724695e-05 -5.0482223e-05 0.00013297109 -3.0540855 0 Loop time of 12.3025 on 1 procs for 354 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05408362947 -3.05408545838 -3.05408545838 Force two-norm initial, final = 0.00198303 2.16555e-07 Force max component initial, final = 0.0016864 1.82031e-07 Final line search alpha, max atom move = 0.5 9.10153e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.909 | 11.909 | 11.909 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14129 | 0.14129 | 0.14129 | 0.0 | 1.15 Output | 0.014817 | 0.014817 | 0.014817 | 0.0 | 0.12 Modify | 0.0029664 | 0.0029664 | 0.0029664 | 0.0 | 0.02 Other | | 0.2345 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147666 ave 147666 max 147666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147666 Ave neighs/atom = 1272.98 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 : 76924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76924 -3.0544675 -3.0544675 -1.4144625 1.0021647 -1.4042487 -3.8413034 -3.0544675 0 77000 -3.0544756 -3.0544756 -0.046154676 -0.053055058 -0.041256306 -0.044152664 -3.0544756 0 77100 -3.0544756 -3.0544756 -0.036444475 -0.0062355793 0.0075429605 -0.11064081 -3.0544756 0 77200 -3.0544756 -3.0544756 -0.00025990408 0.00023688387 0.00065934622 -0.0016759423 -3.0544756 0 77300 -3.0544756 -3.0544756 0.00019439191 0.00018472931 0.00098874891 -0.00059030249 -3.0544756 0 77400 -3.0544756 -3.0544756 2.437384e-05 5.3644582e-06 -3.5850604e-06 7.1342123e-05 -3.0544756 0 77448 -3.0544756 -3.0544756 3.0032666e-06 3.2238252e-06 2.9220907e-06 2.8638839e-06 -3.0544756 0 Loop time of 19.8226 on 1 procs for 524 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05446750848 -3.05447563452 -3.05447563452 Force two-norm initial, final = 0.00597187 8.0431e-09 Force max component initial, final = 0.00525837 4.41258e-09 Final line search alpha, max atom move = 1 4.41258e-09 Iterations, force evaluations = 524 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.392 | 19.392 | 19.392 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12731 | 0.12731 | 0.12731 | 0.0 | 0.64 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.01 Other | | 0.3014 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147610 ave 147610 max 147610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147610 Ave neighs/atom = 1272.5 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 : 77448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77448 -3.0550951 -3.0550951 -2.3106694 1.638036 -2.3530093 -6.2170349 -3.0550951 0 77500 -3.0551145 -3.0551145 -0.047339577 -0.043600418 -0.0045104043 -0.093907909 -3.0551145 0 77600 -3.0551149 -3.0551149 -0.012544905 -0.013353934 -0.01100443 -0.013276353 -3.0551149 0 77700 -3.0551149 -3.0551149 -0.0099282034 -0.029234288 -0.012307207 0.011756884 -3.0551149 0 77800 -3.0551149 -3.0551149 0.0001406997 8.5448372e-05 0.00010663148 0.00023001925 -3.0551149 0 77803 -3.0551149 -3.0551149 -3.7069308e-07 -4.2116471e-06 2.0953932e-06 1.0041746e-06 -3.0551149 0 Loop time of 13.8903 on 1 procs for 355 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05509511134 -3.05511487972 -3.05511487972 Force two-norm initial, final = 0.00967859 3.94638e-07 Force max component initial, final = 0.00850976 8.89197e-08 Final line search alpha, max atom move = 0.5 4.44598e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.498 | 13.498 | 13.498 | 0.0 | 97.18 Neigh | 0.017857 | 0.017857 | 0.017857 | 0.0 | 0.13 Comm | 0.12889 | 0.12889 | 0.12889 | 0.0 | 0.93 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.01 Other | | 0.2439 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147662 ave 147662 max 147662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147662 Ave neighs/atom = 1272.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77803 -3.0559346 -3.0559346 -3.0494047 2.3205897 -3.2889626 -8.1798412 -3.0559346 0 77900 -3.0559678 -3.0559678 -0.33039839 -0.33626702 -0.47535876 -0.17956938 -3.0559678 0 78000 -3.0559686 -3.0559686 0.041950581 -0.011232184 0.1462326 -0.0091486685 -3.0559686 0 78100 -3.0559686 -3.0559686 0.0019604015 0.0057233632 -0.015473589 0.015631431 -3.0559686 0 78200 -3.0559686 -3.0559686 -0.0078981094 0.00287648 -0.02928127 0.0027104617 -3.0559686 0 78300 -3.0559686 -3.0559686 0.00019156453 0.0019705066 -0.0017292957 0.00033348266 -3.0559686 0 78400 -3.0559686 -3.0559686 1.5026903e-06 3.7251309e-05 -3.1158758e-05 -1.5844797e-06 -3.0559686 0 78500 -3.0559686 -3.0559686 9.1620107e-06 2.9667906e-05 2.4096758e-06 -4.5915499e-06 -3.0559686 0 78507 -3.0559686 -3.0559686 1.159657e-06 -2.4332583e-06 4.6732891e-06 1.2389402e-06 -3.0559686 0 Loop time of 25.77 on 1 procs for 704 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05593463102 -3.05596861489 -3.05596861489 Force two-norm initial, final = 0.0128699 1.13435e-08 Force max component initial, final = 0.0111948 6.39485e-09 Final line search alpha, max atom move = 0.5 3.19743e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.962 | 24.962 | 24.962 | 0.0 | 96.86 Neigh | 0.019914 | 0.019914 | 0.019914 | 0.0 | 0.08 Comm | 0.34659 | 0.34659 | 0.34659 | 0.0 | 1.34 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.0020204 | 0.0020204 | 0.0020204 | 0.0 | 0.01 Other | | 0.4391 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147654 ave 147654 max 147654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147654 Ave neighs/atom = 1272.88 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78507 -3.0569254 -3.0569254 -3.5246497 3.0654926 -4.1729807 -9.4664611 -3.0569254 0 78600 -3.0569702 -3.0569702 -0.1108308 -0.39882685 0.079085703 -0.012751259 -3.0569702 0 78700 -3.0569712 -3.0569712 0.083806877 0.1481327 0.061896787 0.041391143 -3.0569712 0 78800 -3.0569712 -3.0569712 -0.0097284806 -0.02926919 -0.034859334 0.034943082 -3.0569712 0 78900 -3.0569713 -3.0569713 0.028238914 0.019454455 0.023982021 0.041280267 -3.0569713 0 79000 -3.0569713 -3.0569713 0.0076582626 0.007744493 0.010735462 0.0044948325 -3.0569713 0 79100 -3.0569713 -3.0569713 0.0018512785 0.0030389461 0.00040916094 0.0021057285 -3.0569713 0 79200 -3.0569713 -3.0569713 0.00021097391 -6.5162656e-05 0.00052000183 0.00017808255 -3.0569713 0 79214 -3.0569713 -3.0569713 -5.6478586e-07 -2.4916684e-06 9.2851275e-07 -1.3120191e-07 -3.0569713 0 Loop time of 29.5071 on 1 procs for 707 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05692536471 -3.05697126286 -3.05697126286 Force two-norm initial, final = 0.0152097 9.02964e-08 Force max component initial, final = 0.0129531 1.99065e-08 Final line search alpha, max atom move = 0.5 9.95326e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.73 | 28.73 | 28.73 | 0.0 | 97.37 Neigh | 0.025405 | 0.025405 | 0.025405 | 0.0 | 0.09 Comm | 0.21948 | 0.21948 | 0.21948 | 0.0 | 0.74 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0019703 | 0.0019703 | 0.0019703 | 0.0 | 0.01 Other | | 0.53 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147718 ave 147718 max 147718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147718 Ave neighs/atom = 1273.43 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 : 79214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79214 -3.0579594 -3.0579594 -3.6092846 3.8122073 -4.9627071 -9.677354 -3.0579594 0 79300 -3.0580075 -3.0580075 -0.18927986 -0.23501029 -0.20425974 -0.12856957 -3.0580075 0 79400 -3.0580084 -3.0580084 -0.032841361 0.031557326 0.0064194273 -0.13650084 -3.0580084 0 79500 -3.0580084 -3.0580084 0.0025439337 -7.3304096e-05 0.020065997 -0.012360892 -3.0580084 0 79600 -3.0580084 -3.0580084 0.0013355829 -0.0012936821 1.4439675e-05 0.0052859911 -3.0580084 0 79700 -3.0580084 -3.0580084 0.0031022658 0.0029187912 0.0026334979 0.0037545084 -3.0580084 0 79800 -3.0580084 -3.0580084 0.00070821754 0.0012334281 0.0012925643 -0.00040133977 -3.0580084 0 79900 -3.0580084 -3.0580084 -3.2420412e-05 0.00015408586 0.00016551878 -0.00041686588 -3.0580084 0 79918 -3.0580084 -3.0580084 -1.2119192e-05 -3.5214041e-05 -2.7379912e-05 2.6236375e-05 -3.0580084 0 Loop time of 23.3059 on 1 procs for 704 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05795944219 -3.05800839323 -3.05800839323 Force two-norm initial, final = 0.0162081 1.7756e-07 Force max component initial, final = 0.0132388 4.81544e-08 Final line search alpha, max atom move = 0.5 2.40772e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.548 | 22.548 | 22.548 | 0.0 | 96.75 Neigh | 0.045382 | 0.045382 | 0.045382 | 0.0 | 0.19 Comm | 0.20282 | 0.20282 | 0.20282 | 0.0 | 0.87 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0016668 | 0.0016668 | 0.0016668 | 0.0 | 0.01 Other | | 0.5078 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147590 ave 147590 max 147590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147590 Ave neighs/atom = 1272.33 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 : 79918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79918 -3.0588626 -3.0588626 -3.0828748 4.6539458 -5.595449 -8.3071212 -3.0588626 0 80000 -3.0588993 -3.0588993 0.15460386 0.5924023 -0.11437832 -0.014212412 -3.0588993 0 80100 -3.0589004 -3.0589004 0.047549906 0.070268266 0.007702526 0.064678926 -3.0589004 0 80200 -3.0589004 -3.0589004 0.024541429 0.0080916521 0.010487568 0.055045067 -3.0589004 0 80300 -3.0589004 -3.0589004 -0.0087912601 -0.030595642 0.0093953106 -0.0051734491 -3.0589004 0 80400 -3.0589004 -3.0589004 -0.0011674243 -0.0027034833 -0.001554746 0.00075595633 -3.0589004 0 80500 -3.0589004 -3.0589004 -0.0011051057 0.00037171023 -0.002814375 -0.00087265244 -3.0589004 0 80600 -3.0589004 -3.0589004 -0.00041715664 0.00011904068 -0.00070356144 -0.00066694917 -3.0589004 0 80700 -3.0589004 -3.0589004 -0.00022997901 -0.00040941021 6.8125399e-05 -0.00034865221 -3.0589004 0 80800 -3.0589004 -3.0589004 -3.4406556e-05 3.6888749e-05 -0.00016511134 2.5002925e-05 -3.0589004 0 80828 -3.0589004 -3.0589004 -4.8043502e-06 -5.5720591e-05 0.00011008084 -6.8773301e-05 -3.0589004 0 Loop time of 28.5796 on 1 procs for 910 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05886255288 -3.05890043394 -3.05890043394 Force two-norm initial, final = 0.015459 2.05959e-07 Force max component initial, final = 0.0113618 1.50558e-07 Final line search alpha, max atom move = 1 1.50558e-07 Iterations, force evaluations = 910 1817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.837 | 27.837 | 27.837 | 0.0 | 97.40 Neigh | 0.046876 | 0.046876 | 0.046876 | 0.0 | 0.16 Comm | 0.17967 | 0.17967 | 0.17967 | 0.0 | 0.63 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.00 Modify | 0.0021365 | 0.0021365 | 0.0021365 | 0.0 | 0.01 Other | | 0.5132 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147530 ave 147530 max 147530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147530 Ave neighs/atom = 1271.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80828 -3.0593898 -3.0593898 -1.7550801 5.4133581 -5.9158911 -4.7627074 -3.0593898 0 80900 -3.0594068 -3.0594068 0.035399767 0.068359819 0.046459241 -0.0086197595 -3.0594068 0 81000 -3.0594071 -3.0594071 0.0064457343 -0.016431125 0.036782819 -0.0010144914 -3.0594071 0 81100 -3.0594072 -3.0594072 -0.018882819 -0.02005058 -0.010540333 -0.026057545 -3.0594072 0 81200 -3.0594072 -3.0594072 -0.0057911949 -0.0023736761 -0.01010096 -0.0048989485 -3.0594072 0 81300 -3.0594072 -3.0594072 0.0028606634 -0.007116927 0.00017528515 0.015523632 -3.0594072 0 81400 -3.0594072 -3.0594072 0.00025213823 -0.00065466266 0.00076622109 0.00064485626 -3.0594072 0 81500 -3.0594072 -3.0594072 -3.6478652e-05 -3.0469415e-05 -3.4195583e-05 -4.4770959e-05 -3.0594072 0 81532 -3.0594072 -3.0594072 -7.7027195e-07 -3.8016395e-06 1.3744468e-06 1.1637687e-07 -3.0594072 0 Loop time of 26.5595 on 1 procs for 704 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05938981056 -3.05940718689 -3.05940718689 Force two-norm initial, final = 0.0129338 8.2181e-09 Force max component initial, final = 0.00808977 5.19671e-09 Final line search alpha, max atom move = 0.5 2.59836e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.879 | 25.879 | 25.879 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21847 | 0.21847 | 0.21847 | 0.0 | 0.82 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0016115 | 0.0016115 | 0.0016115 | 0.0 | 0.01 Other | | 0.4601 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 81532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81532 -3.0592701 -3.0592701 0.50348644 5.9838631 -5.7795609 1.3061571 -3.0592701 0 81600 -3.0592809 -3.0592809 -0.13492453 -0.14746528 -0.10315239 -0.15415593 -3.0592809 0 81700 -3.0592813 -3.0592813 0.017813678 0.017963548 0.012800922 0.022676563 -3.0592813 0 81800 -3.0592813 -3.0592813 -0.00049898527 -8.6435857e-05 0.00042983009 -0.00184035 -3.0592813 0 81874 -3.0592813 -3.0592813 -0.00014692572 0.00010277549 -0.00019029248 -0.00035326018 -3.0592813 0 Loop time of 9.45587 on 1 procs for 342 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05927005923 -3.05928133003 -3.05928133003 Force two-norm initial, final = 0.0116423 5.73863e-07 Force max component initial, final = 0.00818187 4.83017e-07 Final line search alpha, max atom move = 1 4.83017e-07 Iterations, force evaluations = 342 683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2533 | 9.2533 | 9.2533 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06192 | 0.06192 | 0.06192 | 0.0 | 0.65 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.01 Other | | 0.1397 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147242 ave 147242 max 147242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147242 Ave neighs/atom = 1269.33 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 : 81874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81874 -3.0583191 -3.0583191 3.4336626 6.1245076 -5.1248385 9.3013186 -3.0583191 0 81900 -3.0583684 -3.0583684 -0.45320112 -0.3991934 -0.4095301 -0.55087985 -3.0583684 0 82000 -3.0583713 -3.0583713 -0.060412087 -0.15842154 -0.2546006 0.23178588 -3.0583713 0 82100 -3.0583716 -3.0583716 0.052355226 0.13184688 0.13423902 -0.10902021 -3.0583716 0 82200 -3.0583718 -3.0583718 -0.0094992842 -0.013373584 -0.013190906 -0.0019333625 -3.0583718 0 82300 -3.0583718 -3.0583718 -0.00066832301 -0.0018324939 -0.00027766729 0.00010519219 -3.0583718 0 82400 -3.0583718 -3.0583718 -0.00056482268 -0.0011358503 0.00099653261 -0.0015551504 -3.0583718 0 82415 -3.0583718 -3.0583718 0.00072386376 0.00092228817 0.0005009035 0.0007483996 -3.0583718 0 Loop time of 17.9234 on 1 procs for 541 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05831906586 -3.05837178682 -3.05837178682 Force two-norm initial, final = 0.0172732 2.18833e-06 Force max component initial, final = 0.0127182 1.26111e-06 Final line search alpha, max atom move = 1 1.26111e-06 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.46 | 17.46 | 17.46 | 0.0 | 97.42 Neigh | 0.0043318 | 0.0043318 | 0.0043318 | 0.0 | 0.02 Comm | 0.15238 | 0.15238 | 0.15238 | 0.0 | 0.85 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.01 Other | | 0.3046 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147282 ave 147282 max 147282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147282 Ave neighs/atom = 1269.67 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82415 -3.0565628 -3.0565628 6.4701051 5.6575186 -4.1070034 17.8598 -3.0565628 0 82500 -3.0567104 -3.0567104 -0.15376427 -0.35835512 0.039228397 -0.14216608 -3.0567104 0 82600 -3.0567113 -3.0567113 -0.033541496 -0.020555967 -0.060608756 -0.019459767 -3.0567113 0 82700 -3.0567114 -3.0567114 -0.0053354932 0.0058159134 -0.0049861014 -0.016836292 -3.0567114 0 82800 -3.0567114 -3.0567114 -0.00051053829 -0.00064402392 -0.00012739644 -0.0007601945 -3.0567114 0 82900 -3.0567114 -3.0567114 0.00029442415 0.00015745561 -0.00019832611 0.00092414295 -3.0567114 0 83000 -3.0567114 -3.0567114 2.2888099e-07 1.1638504e-06 6.5977853e-08 -5.4318532e-07 -3.0567114 0 83100 -3.0567114 -3.0567114 -2.0381439e-07 -2.8296792e-07 -1.1586379e-07 -2.1261147e-07 -3.0567114 0 83121 -3.0567114 -3.0567114 1.1785489e-10 1.422702e-09 -1.5113855e-09 4.4224823e-10 -3.0567114 0 Loop time of 26.0244 on 1 procs for 706 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0565628214 -3.05671141449 -3.05671141449 Force two-norm initial, final = 0.0272031 8.23069e-11 Force max component initial, final = 0.0244253 1.96451e-11 Final line search alpha, max atom move = 0.5 9.82257e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.251 | 25.251 | 25.251 | 0.0 | 97.03 Neigh | 0.040582 | 0.040582 | 0.040582 | 0.0 | 0.16 Comm | 0.17617 | 0.17617 | 0.17617 | 0.0 | 0.68 Output | 0.014008 | 0.014008 | 0.014008 | 0.0 | 0.05 Modify | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 0.01 Other | | 0.5407 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 83121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83121 -3.0542446 -3.0542446 8.8753265 4.5945691 -2.9193205 24.950731 -3.0542446 0 83200 -3.054501 -3.054501 0.23266452 -0.30588069 0.74494528 0.25892896 -3.054501 0 83300 -3.0545053 -3.0545053 -0.052535436 0.033606598 -0.12773439 -0.063478513 -3.0545053 0 83400 -3.0545053 -3.0545053 -0.0042309718 -0.0029989754 -0.0070437423 -0.0026501976 -3.0545053 0 83500 -3.0545053 -3.0545053 -0.0044065486 -0.0026976503 -0.005912872 -0.0046091235 -3.0545053 0 83600 -3.0545053 -3.0545053 -0.0031632955 -0.0036049476 -0.0033333341 -0.0025516048 -3.0545053 0 83700 -3.0545053 -3.0545053 -0.0013523608 -0.0022315612 -0.00081175158 -0.0010137696 -3.0545053 0 83800 -3.0545053 -3.0545053 -1.6610804e-05 -2.3199779e-05 -1.2345586e-05 -1.4287046e-05 -3.0545053 0 83831 -3.0545053 -3.0545053 1.9178914e-08 1.0023296e-07 -1.9995624e-08 -2.2700598e-08 -3.0545053 0 Loop time of 22.2309 on 1 procs for 710 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 = -3.05424457265 -3.05450534141 -3.05450534141 Force two-norm initial, final = 0.0362635 5.20045e-09 Force max component initial, final = 0.034135 1.18056e-09 Final line search alpha, max atom move = 0.5 5.90281e-10 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.662 | 21.662 | 21.662 | 0.0 | 97.44 Neigh | 0.027911 | 0.027911 | 0.027911 | 0.0 | 0.13 Comm | 0.16231 | 0.16231 | 0.16231 | 0.0 | 0.73 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 0.01 Other | | 0.3763 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147106 ave 147106 max 147106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147106 Ave neighs/atom = 1268.16 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 : 83831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83831 -3.0516884 -3.0516884 10.19519 3.1902427 -1.8955894 29.290917 -3.0516884 0 83900 -3.0520146 -3.0520146 -0.32791798 0.16102502 -1.3224322 0.1776532 -3.0520146 0 84000 -3.0520258 -3.0520258 0.33490985 0.55847059 0.025631304 0.42062768 -3.0520258 0 84100 -3.052027 -3.052027 -0.065001966 -0.039564551 -0.22570144 0.070260094 -3.052027 0 84200 -3.0520274 -3.0520274 0.0152183 0.015614255 0.026480893 0.0035597532 -3.0520274 0 84300 -3.0520274 -3.0520274 0.0024956423 0.0043060079 0.009712509 -0.00653159 -3.0520274 0 84400 -3.0520274 -3.0520274 -2.2290603e-05 -4.0640578e-05 -1.9875242e-05 -6.3559879e-06 -3.0520274 0 84500 -3.0520274 -3.0520274 -1.6598929e-07 -6.047926e-08 -1.1811265e-06 7.4363788e-07 -3.0520274 0 84537 -3.0520274 -3.0520274 -3.0794681e-10 -5.2641638e-08 4.1043e-08 1.0674798e-08 -3.0520274 0 Loop time of 23.1999 on 1 procs for 706 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05168839802 -3.05202739198 -3.05202739198 Force two-norm initial, final = 0.0419288 8.14343e-10 Force max component initial, final = 0.0400924 1.61561e-10 Final line search alpha, max atom move = 0.5 8.07805e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.565 | 22.565 | 22.565 | 0.0 | 97.26 Neigh | 0.039706 | 0.039706 | 0.039706 | 0.0 | 0.17 Comm | 0.16963 | 0.16963 | 0.16963 | 0.0 | 0.73 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.00 Modify | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 0.01 Other | | 0.4233 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147000 ave 147000 max 147000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147000 Ave neighs/atom = 1267.24 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 : 84537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84537 -3.0491554 -3.0491554 10.499196 1.8156602 -1.1275395 30.809467 -3.0491554 0 84600 -3.0494952 -3.0494952 0.89878877 0.62259696 1.2102605 0.86350883 -3.0494952 0 84700 -3.0495088 -3.0495088 0.49703241 0.47582981 0.82465824 0.19060918 -3.0495088 0 84800 -3.0495131 -3.0495131 0.22629373 0.023388541 0.13243742 0.52305524 -3.0495131 0 84900 -3.0495169 -3.0495169 -0.025788516 -0.38401031 0.16640544 0.14023932 -3.0495169 0 85000 -3.0495173 -3.0495173 -0.0094785392 0.067863484 -0.025291004 -0.071008098 -3.0495173 0 85100 -3.0495173 -3.0495173 -0.0026140303 -0.017162931 -0.015972184 0.025293024 -3.0495173 0 85200 -3.0495173 -3.0495173 -0.00075113409 -0.0026608317 0.011194435 -0.010787006 -3.0495173 0 85300 -3.0495173 -3.0495173 0.00036377041 -0.00032024882 0.00075440419 0.00065715586 -3.0495173 0 85400 -3.0495173 -3.0495173 0.00010034612 -0.00010346675 2.7908591e-05 0.00037659652 -3.0495173 0 85500 -3.0495173 -3.0495173 3.7708077e-06 1.0620523e-07 4.0805483e-06 7.1256696e-06 -3.0495173 0 85502 -3.0495173 -3.0495173 7.8169302e-06 2.8773848e-05 9.3528858e-06 -1.4675943e-05 -3.0495173 0 Loop time of 27.8402 on 1 procs for 965 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 = -3.04915539822 -3.04951733521 -3.04951733521 Force two-norm initial, final = 0.0438458 4.74291e-08 Force max component initial, final = 0.0421954 3.94365e-08 Final line search alpha, max atom move = 1 3.94365e-08 Iterations, force evaluations = 965 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.071 | 27.071 | 27.071 | 0.0 | 97.24 Neigh | 0.020747 | 0.020747 | 0.020747 | 0.0 | 0.07 Comm | 0.24507 | 0.24507 | 0.24507 | 0.0 | 0.88 Output | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.00 Modify | 0.0022962 | 0.0022962 | 0.0022962 | 0.0 | 0.01 Other | | 0.5004 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146944 ave 146944 max 146944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146944 Ave neighs/atom = 1266.76 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 : 85502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85502 -3.0467982 -3.0467982 10.064214 0.67423944 -0.60197625 30.12038 -3.0467982 0 85600 -3.047137 -3.047137 0.094817082 0.23293599 -0.32329935 0.37481461 -3.047137 0 85700 -3.0471374 -3.0471374 0.03562356 -0.11159746 0.081921841 0.1365463 -3.0471374 0 85800 -3.0471375 -3.0471375 7.0356925e-05 -0.00027536404 1.3753817e-05 0.000472681 -3.0471375 0 85900 -3.0471375 -3.0471375 -6.9617168e-06 -0.00013517935 2.6180977e-05 8.8113222e-05 -3.0471375 0 86000 -3.0471375 -3.0471375 1.6758131e-05 2.8316297e-05 -2.4933416e-05 4.6891512e-05 -3.0471375 0 86095 -3.0471375 -3.0471375 -2.1950672e-06 2.4502657e-06 2.7611916e-06 -1.1796659e-05 -3.0471375 0 Loop time of 20.384 on 1 procs for 593 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04679815798 -3.04713746846 -3.04713746846 Force two-norm initial, final = 0.0427652 1.71274e-08 Force max component initial, final = 0.0412772 1.61653e-08 Final line search alpha, max atom move = 1 1.61653e-08 Iterations, force evaluations = 593 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.836 | 19.836 | 19.836 | 0.0 | 97.31 Neigh | 0.034303 | 0.034303 | 0.034303 | 0.0 | 0.17 Comm | 0.2233 | 0.2233 | 0.2233 | 0.0 | 1.10 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0014257 | 0.0014257 | 0.0014257 | 0.0 | 0.01 Other | | 0.2891 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146835 ave 146835 max 146835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146835 Ave neighs/atom = 1265.82 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 : 86095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86095 -3.0446869 -3.0446869 9.1810577 -0.17426887 -0.29225719 28.009699 -3.0446869 0 86100 -3.0448745 -3.0448745 -14.537487 -12.407282 -12.350696 -18.854484 -3.0448745 0 86200 -3.0449773 -3.0449773 0.089425745 0.41580583 0.035113727 -0.18264232 -3.0449773 0 86300 -3.044978 -3.044978 0.048197336 0.042665841 0.11092184 -0.0089956785 -3.044978 0 86400 -3.0449781 -3.0449781 0.0027691223 -0.01996786 -0.0023687286 0.030643956 -3.0449781 0 86500 -3.0449781 -3.0449781 0.0027264816 0.00095178251 0.0047049068 0.0025227554 -3.0449781 0 86600 -3.0449781 -3.0449781 -0.00019240575 -0.0020776503 0.00042501269 0.0010754204 -3.0449781 0 86700 -3.0449781 -3.0449781 6.5618152e-06 -2.1974087e-05 1.5427787e-05 2.6231745e-05 -3.0449781 0 86800 -3.0449781 -3.0449781 -2.4252812e-09 3.9218261e-08 1.4287627e-07 -1.8937037e-07 -3.0449781 0 86801 -3.0449781 -3.0449781 -2.4252812e-09 3.9218261e-08 1.4287627e-07 -1.8937037e-07 -3.0449781 0 Loop time of 24.6219 on 1 procs for 706 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0446868982 -3.0449780825 -3.0449780825 Force two-norm initial, final = 0.0397376 1.7921e-09 Force max component initial, final = 0.0384086 3.76147e-10 Final line search alpha, max atom move = 0.5 1.88074e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.924 | 23.924 | 23.924 | 0.0 | 97.16 Neigh | 0.074291 | 0.074291 | 0.074291 | 0.0 | 0.30 Comm | 0.19035 | 0.19035 | 0.19035 | 0.0 | 0.77 Output | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.00 Modify | 0.0017407 | 0.0017407 | 0.0017407 | 0.0 | 0.01 Other | | 0.4311 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146705 ave 146705 max 146705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146705 Ave neighs/atom = 1264.7 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 : 86801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86801 -3.0428452 -3.0428452 8.1134541 -0.68338357 -0.098988421 25.122734 -3.0428452 0 86900 -3.0430786 -3.0430786 0.24689506 -0.085362196 0.93739022 -0.11134285 -3.0430786 0 87000 -3.0430793 -3.0430793 -0.054788813 -0.054906258 -0.079555692 -0.029904489 -3.0430793 0 87100 -3.0430794 -3.0430794 0.0047738173 0.011921376 0.010708746 -0.00830867 -3.0430794 0 87200 -3.0430794 -3.0430794 0.00043616134 0.00046286931 0.00060647794 0.00023913676 -3.0430794 0 87300 -3.0430794 -3.0430794 -5.2313452e-05 -7.0384142e-05 -5.7791278e-05 -2.8764935e-05 -3.0430794 0 87400 -3.0430794 -3.0430794 2.8065026e-07 2.3707886e-07 2.9115312e-07 3.1371882e-07 -3.0430794 0 87500 -3.0430794 -3.0430794 -2.2196265e-08 -1.7920016e-08 -1.8610106e-08 -3.0058673e-08 -3.0430794 0 87600 -3.0430794 -3.0430794 6.6755284e-10 -2.8457034e-10 -1.2290657e-09 3.5162945e-09 -3.0430794 0 87608 -3.0430794 -3.0430794 -1.8659153e-10 -4.51361e-10 -3.6847862e-10 2.6006501e-10 -3.0430794 0 Loop time of 25.9471 on 1 procs for 807 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 = -3.04284523149 -3.04307935812 -3.04307935812 Force two-norm initial, final = 0.0356391 1.50883e-12 Force max component initial, final = 0.0344702 6.19687e-13 Final line search alpha, max atom move = 0.5 3.09844e-13 Iterations, force evaluations = 807 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.183 | 25.183 | 25.183 | 0.0 | 97.06 Neigh | 0.05288 | 0.05288 | 0.05288 | 0.0 | 0.20 Comm | 0.24717 | 0.24717 | 0.24717 | 0.0 | 0.95 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.011814 | 0.011814 | 0.011814 | 0.0 | 0.05 Other | | 0.4516 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146539 ave 146539 max 146539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146539 Ave neighs/atom = 1263.27 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 : 87608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87608 -3.0412725 -3.0412725 6.9445343 -1.0019784 -0.0092633513 21.844845 -3.0412725 0 87700 -3.0414503 -3.0414503 -0.049599351 -0.14684493 -0.059391992 0.05743887 -3.0414503 0 87800 -3.0414509 -3.0414509 -0.059320501 0.028649074 -0.061863217 -0.14474736 -3.0414509 0 87900 -3.0414509 -3.0414509 0.0037675086 0.0021499459 0.0026615431 0.0064910366 -3.0414509 0 87963 -3.0414509 -3.0414509 -5.8755736e-07 -1.4717283e-05 2.3491971e-05 -1.053736e-05 -3.0414509 0 Loop time of 10.5568 on 1 procs for 355 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 = -3.04127254405 -3.0414509399 -3.0414509399 Force two-norm initial, final = 0.0310025 4.08312e-07 Force max component initial, final = 0.0299891 1.02783e-07 Final line search alpha, max atom move = 0.5 5.13916e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.232 | 10.232 | 10.232 | 0.0 | 96.92 Neigh | 0.00896 | 0.00896 | 0.00896 | 0.0 | 0.08 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.95 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.0025005 | 0.0025005 | 0.0025005 | 0.0 | 0.02 Other | | 0.2124 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146506 ave 146506 max 146506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146506 Ave neighs/atom = 1262.98 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 : 87963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87963 -3.0399585 -3.0399585 5.8067136 -1.099934 0.047544394 18.472531 -3.0399585 0 88000 -3.0400798 -3.0400798 -1.2056652 -3.0196683 -2.5365172 1.9391898 -3.0400798 0 88100 -3.0400873 -3.0400873 0.13250782 0.26484155 0.19514141 -0.062459504 -3.0400873 0 88200 -3.0400875 -3.0400875 -0.13143911 -0.13863637 -0.1229601 -0.13272086 -3.0400875 0 88300 -3.0400876 -3.0400876 0.013191332 0.0030375221 0.00914906 0.027387412 -3.0400876 0 88400 -3.0400876 -3.0400876 0.011454013 0.0095868679 0.036593807 -0.011818636 -3.0400876 0 88500 -3.0400876 -3.0400876 0.00034231541 -0.00014029523 -0.00015469423 0.0013219357 -3.0400876 0 88600 -3.0400876 -3.0400876 -0.00016295072 -0.00035286787 1.6151235e-05 -0.00015213553 -3.0400876 0 88670 -3.0400876 -3.0400876 5.473858e-08 1.2193764e-07 7.101733e-07 -6.678952e-07 -3.0400876 0 Loop time of 23.1993 on 1 procs for 707 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03995845302 -3.04008757617 -3.04008757617 Force two-norm initial, final = 0.0262308 1.03479e-08 Force max component initial, final = 0.0253719 2.27746e-09 Final line search alpha, max atom move = 0.5 1.13873e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.664 | 22.664 | 22.664 | 0.0 | 97.69 Neigh | 0.055382 | 0.055382 | 0.055382 | 0.0 | 0.24 Comm | 0.11521 | 0.11521 | 0.11521 | 0.0 | 0.50 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.017092 | 0.017092 | 0.017092 | 0.0 | 0.07 Other | | 0.3474 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146550 ave 146550 max 146550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146550 Ave neighs/atom = 1263.36 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 : 88670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88670 -3.0388895 -3.0388895 4.7045288 -1.0713349 0.058004333 15.126917 -3.0388895 0 88700 -3.0389674 -3.0389674 1.2029823 1.9652863 0.42189028 1.2217704 -3.0389674 0 88800 -3.0389765 -3.0389765 -0.21540445 -0.71131546 0.57756831 -0.51246621 -3.0389765 0 88900 -3.0389775 -3.0389775 0.046412845 0.050211863 0.014438268 0.074588404 -3.0389775 0 89000 -3.0389775 -3.0389775 -0.00073920618 0.040950705 -0.041928052 -0.0012402716 -3.0389775 0 89100 -3.0389775 -3.0389775 -0.032604264 -0.022157531 -0.018253275 -0.057401987 -3.0389775 0 89200 -3.0389776 -3.0389776 0.0031118362 0.019245145 -0.0087178943 -0.0011917423 -3.0389776 0 89300 -3.0389776 -3.0389776 0.0011869803 6.1833537e-05 0.0012792088 0.0022198987 -3.0389776 0 89400 -3.0389776 -3.0389776 -6.6953193e-05 7.4988248e-05 -0.00040082144 0.00012497361 -3.0389776 0 89463 -3.0389776 -3.0389776 -6.4748573e-05 -0.00018940177 2.8843487e-06 -7.7283e-06 -3.0389776 0 Loop time of 22.7838 on 1 procs for 793 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 = -3.03888949023 -3.03897755345 -3.03897755345 Force two-norm initial, final = 0.0214945 2.80174e-07 Force max component initial, final = 0.0207855 2.60353e-07 Final line search alpha, max atom move = 0.5 1.30176e-07 Iterations, force evaluations = 793 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.21 | 22.21 | 22.21 | 0.0 | 97.48 Neigh | 0.025812 | 0.025812 | 0.025812 | 0.0 | 0.11 Comm | 0.16075 | 0.16075 | 0.16075 | 0.0 | 0.71 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.01 Other | | 0.3847 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146476 ave 146476 max 146476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146476 Ave neighs/atom = 1262.72 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 : 89463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89463 -3.0380523 -3.0380523 3.6916867 -0.91492746 0.062081581 11.927906 -3.0380523 0 89500 -3.0381057 -3.0381057 0.15368869 0.080005011 0.095034438 0.28602661 -3.0381057 0 89600 -3.0381078 -3.0381078 0.024461057 0.044447998 -0.022326373 0.051261545 -3.0381078 0 89700 -3.0381079 -3.0381079 0.014643803 0.016541238 -0.015192541 0.042582713 -3.0381079 0 89800 -3.0381079 -3.0381079 0.00045392997 -0.00039560765 -0.00085309764 0.0026104952 -3.0381079 0 89900 -3.0381079 -3.0381079 0.00028789179 0.0001644604 0.00030507625 0.00039413874 -3.0381079 0 90000 -3.0381079 -3.0381079 4.0667752e-05 4.8347972e-05 -3.1480277e-05 0.00010513556 -3.0381079 0 90100 -3.0381079 -3.0381079 8.3787265e-06 1.9062396e-05 -6.6219482e-05 7.2293266e-05 -3.0381079 0 90200 -3.0381079 -3.0381079 7.8918504e-07 3.3370262e-06 -1.56545e-06 5.9597893e-07 -3.0381079 0 90300 -3.0381079 -3.0381079 -3.8153106e-07 -5.0440611e-07 -3.9109551e-07 -2.4909155e-07 -3.0381079 0 90397 -3.0381079 -3.0381079 -2.3016007e-09 -1.281847e-08 -2.3516622e-08 2.9430289e-08 -3.0381079 0 Loop time of 26.6477 on 1 procs for 934 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 = -3.03805231648 -3.03810789947 -3.03810789947 Force two-norm initial, final = 0.016954 5.50375e-11 Force max component initial, final = 0.0163956 4.04539e-11 Final line search alpha, max atom move = 1 4.04539e-11 Iterations, force evaluations = 934 1865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.028 | 26.028 | 26.028 | 0.0 | 97.67 Neigh | 0.029826 | 0.029826 | 0.029826 | 0.0 | 0.11 Comm | 0.15546 | 0.15546 | 0.15546 | 0.0 | 0.58 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.018177 | 0.018177 | 0.018177 | 0.0 | 0.07 Other | | 0.4159 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146416 ave 146416 max 146416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146416 Ave neighs/atom = 1262.21 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 : 90397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90397 -3.037435 -3.037435 2.6989219 -0.73184099 0.045633168 8.7829736 -3.037435 0 90400 -3.0374389 -3.0374389 3.4831797 1.3733314 0.92954773 8.1466598 -3.0374389 0 90500 -3.037465 -3.037465 -0.2747353 -0.063547087 -0.63656678 -0.12409203 -3.037465 0 90600 -3.037466 -3.037466 -0.097434927 -0.18154287 -0.011076589 -0.09968532 -3.037466 0 90700 -3.0374661 -3.0374661 0.02164381 0.00033237272 -0.022050013 0.086649071 -3.0374661 0 90800 -3.0374661 -3.0374661 -0.028008467 -0.057903986 0.00010970821 -0.026231124 -3.0374661 0 90900 -3.0374661 -3.0374661 -0.0073913805 -0.022452073 0.010004719 -0.0097267879 -3.0374661 0 91000 -3.0374661 -3.0374661 0.0089610022 0.013563447 0.013057357 0.00026220206 -3.0374661 0 91100 -3.0374661 -3.0374661 -0.00011688084 -0.00075048175 -3.6960077e-05 0.0004367993 -3.0374661 0 91200 -3.0374661 -3.0374661 0.00079966765 -0.00071827033 0.0027494586 0.00036781474 -3.0374661 0 91300 -3.0374661 -3.0374661 -7.176081e-05 1.5096515e-05 -0.00012382979 -0.00010654915 -3.0374661 0 91400 -3.0374661 -3.0374661 -3.1187794e-07 -8.2231195e-07 6.3739752e-08 -1.7706163e-07 -3.0374661 0 91454 -3.0374661 -3.0374661 1.3225237e-09 -1.0696044e-09 2.3345771e-09 2.7025985e-09 -3.0374661 0 Loop time of 33.9395 on 1 procs for 1057 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03743501117 -3.03746611672 -3.03746611672 Force two-norm initial, final = 0.0124956 3.60025e-10 Force max component initial, final = 0.0120762 8.17379e-11 Final line search alpha, max atom move = 0.5 4.0869e-11 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.15 | 33.15 | 33.15 | 0.0 | 97.67 Neigh | 0.010304 | 0.010304 | 0.010304 | 0.0 | 0.03 Comm | 0.23592 | 0.23592 | 0.23592 | 0.0 | 0.70 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.0020308 | 0.0020308 | 0.0020308 | 0.0 | 0.01 Other | | 0.5408 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146349 ave 146349 max 146349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146349 Ave neighs/atom = 1261.63 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 : 91454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91454 -3.0370279 -3.0370279 1.7715931 -0.50451058 0.034769474 5.7845205 -3.0370279 0 91500 -3.0370416 -3.0370416 0.015853871 0.055134618 0.035588006 -0.04316101 -3.0370416 0 91600 -3.0370421 -3.0370421 -0.023274199 -0.007986414 -0.0049939205 -0.056842263 -3.0370421 0 91700 -3.0370421 -3.0370421 -0.00020078688 -0.0053959059 -0.0063616286 0.011155174 -3.0370421 0 91800 -3.0370421 -3.0370421 -0.0022414981 -0.00024898009 -0.0048711407 -0.0016043736 -3.0370421 0 91900 -3.0370421 -3.0370421 -0.0017774162 -0.002024666 -0.0057644041 0.0024568215 -3.0370421 0 92000 -3.0370421 -3.0370421 0.0024550701 0.002023262 0.0051356653 0.00020628289 -3.0370421 0 92100 -3.0370421 -3.0370421 -0.00020227397 -0.0001703874 -0.00041763571 -1.8798782e-05 -3.0370421 0 92200 -3.0370421 -3.0370421 -0.00010284288 -0.00032278112 -0.00026254264 0.00027679513 -3.0370421 0 92300 -3.0370421 -3.0370421 3.9354367e-06 -1.0605197e-06 3.8409877e-07 1.2482731e-05 -3.0370421 0 92351 -3.0370421 -3.0370421 -2.2562487e-06 -3.9526942e-06 -2.7747632e-06 -4.1288649e-08 -3.0370421 0 Loop time of 30.3957 on 1 procs for 897 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03702787044 -3.03704212298 -3.03704212298 Force two-norm initial, final = 0.00824146 6.66132e-09 Force max component initial, final = 0.00795513 5.43676e-09 Final line search alpha, max atom move = 1 5.43676e-09 Iterations, force evaluations = 897 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.666 | 29.666 | 29.666 | 0.0 | 97.60 Neigh | 0.016427 | 0.016427 | 0.016427 | 0.0 | 0.05 Comm | 0.21342 | 0.21342 | 0.21342 | 0.0 | 0.70 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.0017753 | 0.0017753 | 0.0017753 | 0.0 | 0.01 Other | | 0.4975 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146257 ave 146257 max 146257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146257 Ave neighs/atom = 1260.84 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 : 92351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92351 -3.0368249 -3.0368249 0.87386976 -0.25904494 0.0016198308 2.8790344 -3.0368249 0 92400 -3.0368291 -3.0368291 -0.074051958 -0.088163691 -0.087529235 -0.046462949 -3.0368291 0 92500 -3.0368292 -3.0368292 0.091022621 0.07484043 0.07233182 0.12589561 -3.0368292 0 92600 -3.0368292 -3.0368292 -0.001583074 -0.0001823979 -0.0003681071 -0.0041987169 -3.0368292 0 92700 -3.0368292 -3.0368292 -0.00091380684 -0.0034141952 -0.0034160589 0.0040888336 -3.0368292 0 92800 -3.0368292 -3.0368292 -0.00072068985 -0.0010981621 -0.0011675999 0.00010369238 -3.0368292 0 92900 -3.0368292 -3.0368292 -5.015983e-06 -1.5290297e-05 8.7100167e-08 1.5524754e-07 -3.0368292 0 92931 -3.0368292 -3.0368292 -4.0252123e-06 -3.5091008e-07 -6.0615281e-06 -5.6631988e-06 -3.0368292 0 Loop time of 17.5234 on 1 procs for 580 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 = -3.03682489426 -3.03682923667 -3.03682923667 Force two-norm initial, final = 0.00412936 1.152e-08 Force max component initial, final = 0.00395995 8.33783e-09 Final line search alpha, max atom move = 1 8.33783e-09 Iterations, force evaluations = 580 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.03 | 17.03 | 17.03 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17934 | 0.17934 | 0.17934 | 0.0 | 1.02 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.01 Other | | 0.3122 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146274 ave 146274 max 146274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146274 Ave neighs/atom = 1260.98 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 : 92931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92931 -3.0368227 -3.0368227 0.028647394 0.003475116 -0.0045698596 0.087036925 -3.0368227 0 93000 -3.0368237 -3.0368237 0.056891187 -0.0031292263 -0.036852401 0.21065519 -3.0368237 0 93100 -3.0368237 -3.0368237 -0.0038254567 -0.046827877 0.10969685 -0.074345341 -3.0368237 0 93200 -3.0368237 -3.0368237 -0.00073745905 0.001495358 -0.0072432285 0.0035354934 -3.0368237 0 93286 -3.0368237 -3.0368237 -1.0112886e-06 -6.2584969e-07 -1.3233705e-06 -1.0846456e-06 -3.0368237 0 Loop time of 16.4414 on 1 procs for 355 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 = -3.03682274981 -3.03682374374 -3.03682374374 Force two-norm initial, final = 0.000538855 1.06237e-07 Force max component initial, final = 0.000195711 2.38052e-08 Final line search alpha, max atom move = 0.5 1.19026e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.12 | 16.12 | 16.12 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084734 | 0.084734 | 0.084734 | 0.0 | 0.52 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.00 Other | | 0.2357 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146229 ave 146229 max 146229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146229 Ave neighs/atom = 1260.59 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 : 93286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93286 -3.0370217 -3.0370217 -0.80786096 0.23776258 -0.021542545 -2.6398029 -3.0370217 0 93300 -3.0370248 -3.0370248 -0.029802152 -0.11484143 -0.059744418 0.085179394 -3.0370248 0 93400 -3.0370256 -3.0370256 -0.010794 -0.014804802 -0.010302012 -0.0072751852 -3.0370256 0 93500 -3.0370256 -3.0370256 0.00055654142 0.001037822 0.00098321585 -0.00035141356 -3.0370256 0 93600 -3.0370256 -3.0370256 4.895514e-06 -7.6984163e-06 -1.5240559e-05 3.7625517e-05 -3.0370256 0 93641 -3.0370256 -3.0370256 -7.6764861e-09 -8.7825818e-07 4.0945362e-07 4.457751e-07 -3.0370256 0 Loop time of 16.2733 on 1 procs for 355 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 = -3.0370217237 -3.03702563028 -3.03702563028 Force two-norm initial, final = 0.00378769 2.03646e-08 Force max component initial, final = 0.00363117 4.15418e-09 Final line search alpha, max atom move = 0.5 2.07709e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.865 | 15.865 | 15.865 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097271 | 0.097271 | 0.097271 | 0.0 | 0.60 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.00 Other | | 0.3104 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146233 ave 146233 max 146233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146233 Ave neighs/atom = 1260.63 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 : 93641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93641 -3.0374252 -3.0374252 -1.629169 0.47118969 -0.047466818 -5.3112297 -3.0374252 0 93700 -3.0374372 -3.0374372 -0.2441711 -0.22359164 -0.20356844 -0.30535323 -3.0374372 0 93800 -3.037438 -3.037438 -0.064353765 0.050873219 0.082104112 -0.32603863 -3.037438 0 93900 -3.0374381 -3.0374381 0.025086638 0.038537168 0.042438284 -0.0057155374 -3.0374381 0 94000 -3.0374382 -3.0374382 0.009093539 0.0098623251 0.0098576272 0.0075606647 -3.0374382 0 94100 -3.0374382 -3.0374382 0.0013078928 0.0017212665 0.0016843406 0.00051807144 -3.0374382 0 94200 -3.0374382 -3.0374382 -0.00017345486 -6.2096073e-05 -6.3834744e-05 -0.00039443377 -3.0374382 0 94300 -3.0374382 -3.0374382 -9.3009115e-07 -1.5853147e-05 -7.7378988e-06 2.0800772e-05 -3.0374382 0 94347 -3.0374382 -3.0374382 3.8321467e-10 -1.915294e-08 2.2631265e-08 -2.3286811e-09 -3.0374382 0 Loop time of 31.8611 on 1 procs for 706 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03742518919 -3.0374381812 -3.0374381812 Force two-norm initial, final = 0.00756656 2.30005e-09 Force max component initial, final = 0.00730533 6.93336e-10 Final line search alpha, max atom move = 0.5 3.46668e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.192 | 31.192 | 31.192 | 0.0 | 97.90 Neigh | 0.0175 | 0.0175 | 0.0175 | 0.0 | 0.05 Comm | 0.21103 | 0.21103 | 0.21103 | 0.0 | 0.66 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.0015702 | 0.0015702 | 0.0015702 | 0.0 | 0.00 Other | | 0.439 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146288 ave 146288 max 146288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146288 Ave neighs/atom = 1261.1 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 : 94347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94347 -3.0380397 -3.0380397 -2.4417147 0.66010273 -0.058164 -7.9270828 -3.0380397 0 94400 -3.0380673 -3.0380673 -0.10449557 0.33123882 -0.43652448 -0.20820106 -3.0380673 0 94500 -3.038068 -3.038068 -0.0067017672 -0.0031951842 0.0069386783 -0.023848796 -3.038068 0 94600 -3.038068 -3.038068 -0.010782579 -0.033194054 0.01449386 -0.013647543 -3.038068 0 94700 -3.038068 -3.038068 -4.0651927e-05 -0.00012849976 5.6835706e-05 -5.0291725e-05 -3.038068 0 Loop time of 16.1121 on 1 procs for 353 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 = -3.03803972471 -3.03806804034 -3.03806804034 Force two-norm initial, final = 0.0112754 4.3728e-07 Force max component initial, final = 0.0109018 1.7668e-07 Final line search alpha, max atom move = 0.5 8.83401e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.715 | 15.715 | 15.715 | 0.0 | 97.54 Neigh | 0.021542 | 0.021542 | 0.021542 | 0.0 | 0.13 Comm | 0.14587 | 0.14587 | 0.14587 | 0.0 | 0.91 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.00 Other | | 0.2286 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146448 ave 146448 max 146448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146448 Ave neighs/atom = 1262.48 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94700 -3.0388749 -3.0388749 -3.2687121 0.78966441 -0.074288211 -10.521513 -3.0388749 0 94800 -3.0389249 -3.0389249 0.16610244 0.084748096 0.29636032 0.11719891 -3.0389249 0 94900 -3.038925 -3.038925 -0.019422829 -0.017175875 -0.028614882 -0.012477732 -3.038925 0 95000 -3.038925 -3.038925 0.0032767807 0.001385711 0.010995781 -0.00255115 -3.038925 0 95100 -3.038925 -3.038925 -0.00079022465 -0.00059658324 -0.00046380124 -0.0013102895 -3.038925 0 95200 -3.038925 -3.038925 0.00012625582 8.9966436e-05 -0.00014360552 0.00043240654 -3.038925 0 95300 -3.038925 -3.038925 -3.6885375e-06 4.0574146e-05 7.4250747e-06 -5.9064833e-05 -3.038925 0 95400 -3.038925 -3.038925 -1.3729237e-06 -7.046293e-06 -2.0732041e-06 5.0007259e-06 -3.038925 0 95406 -3.038925 -3.038925 3.253814e-10 -5.6842059e-09 1.2255926e-07 -1.1589891e-07 -3.038925 0 Loop time of 32.1936 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 = -3.03887490038 -3.03892498883 -3.03892498883 Force two-norm initial, final = 0.0149507 4.10533e-09 Force max component initial, final = 0.0144668 1.13317e-09 Final line search alpha, max atom move = 0.5 5.66586e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.425 | 31.425 | 31.425 | 0.0 | 97.61 Neigh | 0.020096 | 0.020096 | 0.020096 | 0.0 | 0.06 Comm | 0.27791 | 0.27791 | 0.27791 | 0.0 | 0.86 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0015748 | 0.0015748 | 0.0015748 | 0.0 | 0.00 Other | | 0.469 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146708 ave 146708 max 146708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146708 Ave neighs/atom = 1264.72 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95406 -3.039943 -3.039943 -4.0846612 0.88013346 -0.075850924 -13.058266 -3.039943 0 95500 -3.0400212 -3.0400212 0.010472637 -0.059574353 -0.02138284 0.1123751 -3.0400212 0 95600 -3.0400214 -3.0400214 0.053372777 0.13688565 0.030036343 -0.0068036582 -3.0400214 0 95700 -3.0400214 -3.0400214 0.00067280786 -0.0017434862 0.002958165 0.00080374482 -3.0400214 0 95800 -3.0400214 -3.0400214 5.0438694e-05 5.6036174e-05 4.7787715e-05 4.7492192e-05 -3.0400214 0 95900 -3.0400214 -3.0400214 9.613085e-05 0.00020889872 -7.7256218e-06 8.7219449e-05 -3.0400214 0 95936 -3.0400214 -3.0400214 4.552421e-06 1.0309718e-05 -4.139194e-07 3.7614647e-06 -3.0400214 0 Loop time of 23.7934 on 1 procs for 530 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 = -3.03994300057 -3.04002141468 -3.04002141468 Force two-norm initial, final = 0.0185454 1.54392e-08 Force max component initial, final = 0.0179497 1.41661e-08 Final line search alpha, max atom move = 1 1.41661e-08 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.259 | 23.259 | 23.259 | 0.0 | 97.75 Neigh | 0.005173 | 0.005173 | 0.005173 | 0.0 | 0.02 Comm | 0.16623 | 0.16623 | 0.16623 | 0.0 | 0.70 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.00 Other | | 0.3616 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146727 ave 146727 max 146727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146727 Ave neighs/atom = 1264.89 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 : 95936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95936 -3.0412571 -3.0412571 -4.9161635 0.88963905 -0.065535584 -15.572594 -3.0412571 0 96000 -3.0413685 -3.0413685 -0.34895977 0.19909642 -0.14766877 -1.098307 -3.0413685 0 96100 -3.0413705 -3.0413705 0.027803205 0.016815619 0.10103384 -0.03443985 -3.0413705 0 96200 -3.0413705 -3.0413705 0.013928369 -0.007439754 0.093819353 -0.044594492 -3.0413705 0 96300 -3.0413705 -3.0413705 2.1807171e-05 4.1322978e-05 -0.00014161289 0.00016571143 -3.0413705 0 96400 -3.0413705 -3.0413705 0.00023493864 0.00083140674 0.00077022921 -0.00089682003 -3.0413705 0 96500 -3.0413705 -3.0413705 6.7525724e-07 -2.6420623e-06 1.7040375e-06 2.9637965e-06 -3.0413705 0 96600 -3.0413705 -3.0413705 -4.3277636e-08 -2.0931487e-08 -2.1054009e-08 -8.7847412e-08 -3.0413705 0 96642 -3.0413705 -3.0413705 5.1621877e-11 4.1884903e-10 -4.1574309e-10 1.5175968e-10 -3.0413705 0 Loop time of 30.0761 on 1 procs for 706 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04125711593 -3.04137054751 -3.04137054751 Force two-norm initial, final = 0.0221027 5.4437e-12 Force max component initial, final = 0.0213983 1.49016e-12 Final line search alpha, max atom move = 0.5 7.45078e-13 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.16 | 29.16 | 29.16 | 0.0 | 96.95 Neigh | 0.011687 | 0.011687 | 0.011687 | 0.0 | 0.04 Comm | 0.20518 | 0.20518 | 0.20518 | 0.0 | 0.68 Output | 0.015991 | 0.015991 | 0.015991 | 0.0 | 0.05 Modify | 0.015468 | 0.015468 | 0.015468 | 0.0 | 0.05 Other | | 0.668 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146611 ave 146611 max 146611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146611 Ave neighs/atom = 1263.89 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 : 96642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96642 -3.0428295 -3.0428295 -5.7336897 0.79846666 -0.020377944 -17.979158 -3.0428295 0 96700 -3.0429801 -3.0429801 0.13744303 -0.23390898 0.45619632 0.19004176 -3.0429801 0 96800 -3.042983 -3.042983 -0.067968172 -0.1796724 0.064597492 -0.08882961 -3.042983 0 96900 -3.0429836 -3.0429836 0.016777388 -0.13882323 -0.0094551475 0.19861054 -3.0429836 0 97000 -3.0429839 -3.0429839 -0.04075032 -0.069525937 -0.037548149 -0.015176873 -3.0429839 0 97100 -3.042984 -3.042984 0.00015251902 5.718173e-05 0.00047385912 -7.3483795e-05 -3.042984 0 97170 -3.042984 -3.042984 4.5995528e-05 -0.00018586901 0.00011054088 0.00021331471 -3.042984 0 Loop time of 20.2603 on 1 procs for 528 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04282945778 -3.04298399535 -3.04298399535 Force two-norm initial, final = 0.0255069 5.98391e-07 Force max component initial, final = 0.0246948 2.92995e-07 Final line search alpha, max atom move = 1 2.92995e-07 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.792 | 19.792 | 19.792 | 0.0 | 97.69 Neigh | 0.025019 | 0.025019 | 0.025019 | 0.0 | 0.12 Comm | 0.14537 | 0.14537 | 0.14537 | 0.0 | 0.72 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.00 Other | | 0.2964 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146673 ave 146673 max 146673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146673 Ave neighs/atom = 1264.42 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 : 97170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97170 -3.0446675 -3.0446675 -6.565456 0.53132778 0.044503641 -20.272199 -3.0446675 0 97200 -3.044841 -3.044841 -1.216169 -3.0518458 1.1164812 -1.7131424 -3.044841 0 97300 -3.0448619 -3.0448619 -0.16259405 -0.47243387 0.69177668 -0.70712496 -3.0448619 0 97400 -3.044867 -3.044867 -0.061486426 -0.32145367 0.13375418 0.0032402182 -3.044867 0 97500 -3.0448675 -3.0448675 -0.025504989 -0.077044677 -0.068824983 0.069354694 -3.0448675 0 97600 -3.0448676 -3.0448676 -0.00051881102 -0.0086222521 -0.0096303818 0.016696201 -3.0448676 0 97700 -3.0448677 -3.0448677 0.03218067 0.053574839 0.03045351 0.01251366 -3.0448677 0 97800 -3.0448677 -3.0448677 -0.0014766547 -0.00080603697 -0.00074266332 -0.0028812637 -3.0448677 0 97900 -3.0448677 -3.0448677 0.00020246397 -9.8574108e-05 0.00053260587 0.00017336016 -3.0448677 0 98000 -3.0448677 -3.0448677 0.00011378214 0.00017769336 5.2514994e-06 0.00015840155 -3.0448677 0 98100 -3.0448677 -3.0448677 1.7246197e-05 3.4487837e-06 3.3848066e-05 1.4441741e-05 -3.0448677 0 98200 -3.0448677 -3.0448677 9.3853679e-07 2.1998837e-06 1.267141e-07 4.8901261e-07 -3.0448677 0 98235 -3.0448677 -3.0448677 -4.3780995e-07 -1.8652753e-07 -5.6795198e-07 -5.5895034e-07 -3.0448677 0 Loop time of 36.3358 on 1 procs for 1065 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04466745385 -3.04486765344 -3.04486765344 Force two-norm initial, final = 0.0287453 1.42953e-09 Force max component initial, final = 0.0278309 7.79342e-10 Final line search alpha, max atom move = 0.5 3.89671e-10 Iterations, force evaluations = 1065 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.453 | 35.453 | 35.453 | 0.0 | 97.57 Neigh | 0.036454 | 0.036454 | 0.036454 | 0.0 | 0.10 Comm | 0.24664 | 0.24664 | 0.24664 | 0.0 | 0.68 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.0098884 | 0.0098884 | 0.0098884 | 0.0 | 0.03 Other | | 0.5897 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146809 ave 146809 max 146809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146809 Ave neighs/atom = 1265.59 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 : 98235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98235 -3.0467663 -3.0467663 -7.3041632 0.13888952 0.17529017 -22.226669 -3.0467663 0 98300 -3.0470073 -3.0470073 -0.11308848 -0.19933994 -0.3006296 0.16070409 -3.0470073 0 98400 -3.0470118 -3.0470118 0.0065641314 -0.31118718 0.41138153 -0.080501963 -3.0470118 0 98500 -3.0470126 -3.0470126 -0.13249376 -0.25538051 -0.11254648 -0.029554287 -3.0470126 0 98600 -3.0470127 -3.0470127 -0.11716288 -0.16710663 -0.079216184 -0.10516584 -3.0470127 0 98700 -3.0470127 -3.0470127 0.0030345715 0.0056244037 0.0095768247 -0.006097514 -3.0470127 0 98800 -3.0470127 -3.0470127 5.5785513e-05 -3.354446e-05 2.2996615e-05 0.00017790438 -3.0470127 0 98900 -3.0470127 -3.0470127 -4.6099733e-07 -3.6846166e-07 -7.0438698e-07 -3.1014333e-07 -3.0470127 0 98941 -3.0470127 -3.0470127 3.7496347e-09 2.0315845e-09 4.3305904e-09 4.8867293e-09 -3.0470127 0 Loop time of 27.0693 on 1 procs for 706 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04676626518 -3.04701273274 -3.04701273274 Force two-norm initial, final = 0.0315171 1.98061e-10 Force max component initial, final = 0.0304975 3.78899e-11 Final line search alpha, max atom move = 0.5 1.8945e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.498 | 26.498 | 26.498 | 0.0 | 97.89 Neigh | 0.056464 | 0.056464 | 0.056464 | 0.0 | 0.21 Comm | 0.11387 | 0.11387 | 0.11387 | 0.0 | 0.42 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.01 Other | | 0.3989 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147012 ave 147012 max 147012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147012 Ave neighs/atom = 1267.34 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 : 98941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98941 -3.0490958 -3.0490958 -7.9062627 -0.48001837 0.41684963 -23.655619 -3.0490958 0 99000 -3.0493615 -3.0493615 1.17632 0.56628468 1.4256561 1.5370192 -3.0493615 0 99100 -3.0493794 -3.0493794 -0.47375611 -0.38256559 -0.66722685 -0.37147589 -3.0493794 0 99200 -3.049381 -3.049381 0.02668673 0.030200147 -0.11238278 0.16224282 -3.049381 0 99300 -3.0493813 -3.0493813 0.06872496 0.03931987 0.10886013 0.057994878 -3.0493813 0 99400 -3.0493814 -3.0493814 0.011952662 0.011586071 0.017018154 0.0072537619 -3.0493814 0 99500 -3.0493814 -3.0493814 0.0015401931 -0.0031215948 -0.00068464101 0.0084268152 -3.0493814 0 99600 -3.0493814 -3.0493814 -0.0039287297 -0.0041044181 -0.0045098382 -0.0031719327 -3.0493814 0 99671 -3.0493814 -3.0493814 -3.3631719e-07 -1.9976218e-05 -4.2545759e-05 6.1513025e-05 -3.0493814 0 Loop time of 28.6096 on 1 procs for 730 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04909581261 -3.04938135985 -3.04938135985 Force two-norm initial, final = 0.0335652 3.92317e-07 Force max component initial, final = 0.032439 8.43574e-08 Final line search alpha, max atom move = 0.5 4.21787e-08 Iterations, force evaluations = 730 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.8 | 27.8 | 27.8 | 0.0 | 97.17 Neigh | 0.014343 | 0.014343 | 0.014343 | 0.0 | 0.05 Comm | 0.24101 | 0.24101 | 0.24101 | 0.0 | 0.84 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.021327 | 0.021327 | 0.021327 | 0.0 | 0.07 Other | | 0.5327 | | | 1.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147136 ave 147136 max 147136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147136 Ave neighs/atom = 1268.41 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 : 99671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99671 -3.051581 -3.051581 -8.2315837 -1.3223358 0.8172605 -24.189676 -3.051581 0 99700 -3.0518615 -3.0518615 -3.0753552 -1.2050686 -1.9438029 -6.0771942 -3.0518615 0 99800 -3.0518849 -3.0518849 0.36200112 -0.10755845 0.19105845 1.0025034 -3.0518849 0 99900 -3.0518862 -3.0518862 -0.013341767 -0.018542244 -0.08350803 0.062024973 -3.0518862 0 100000 -3.0518863 -3.0518863 -0.044800486 -0.029930918 -0.093931454 -0.010539085 -3.0518863 0 100100 -3.0518863 -3.0518863 -0.011644055 0.02458591 -0.037102691 -0.022415384 -3.0518863 0 100200 -3.0518863 -3.0518863 0.0016711322 -0.0090730151 0.0077240573 0.0063623543 -3.0518863 0 100300 -3.0518863 -3.0518863 -4.61844e-05 9.5383179e-05 2.4626077e-05 -0.00025856245 -3.0518863 0 100382 -3.0518863 -3.0518863 9.1381712e-08 -2.2569606e-05 6.0284723e-05 -3.7440972e-05 -3.0518863 0 Loop time of 28.3679 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 = -3.05158102656 -3.05188631072 -3.05188631072 Force two-norm initial, final = 0.0343936 1.11568e-07 Force max component initial, final = 0.0331507 8.25687e-08 Final line search alpha, max atom move = 0.5 4.12843e-08 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.695 | 27.695 | 27.695 | 0.0 | 97.63 Neigh | 0.024656 | 0.024656 | 0.024656 | 0.0 | 0.09 Comm | 0.2616 | 0.2616 | 0.2616 | 0.0 | 0.92 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.0019443 | 0.0019443 | 0.0019443 | 0.0 | 0.01 Other | | 0.3848 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147205 ave 147205 max 147205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147205 Ave neighs/atom = 1269.01 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 : 100382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100382 -3.0540795 -3.0540795 -8.1182792 -2.3892645 1.4184595 -23.384033 -3.0540795 0 100400 -3.0543277 -3.0543277 0.47649823 -6.0150448 4.800236 2.6443035 -3.0543277 0 100500 -3.0543687 -3.0543687 0.076675943 -0.064471122 0.45860535 -0.1641064 -3.0543687 0 100600 -3.0543693 -3.0543693 0.078650181 0.034143569 0.2014664 0.0003405728 -3.0543693 0 100700 -3.0543694 -3.0543694 0.031364829 0.020486186 0.042811481 0.030796819 -3.0543694 0 100800 -3.0543694 -3.0543694 0.014163466 0.0087051662 0.0099658959 0.023819335 -3.0543694 0 100900 -3.0543694 -3.0543694 -0.0012718759 -0.0015631265 -0.0012995804 -0.00095292088 -3.0543694 0 101000 -3.0543694 -3.0543694 6.6600811e-06 1.0467666e-05 1.6386972e-05 -6.8743941e-06 -3.0543694 0 101088 -3.0543694 -3.0543694 2.2606208e-09 1.4787945e-07 -7.8478103e-08 -6.2619489e-08 -3.0543694 0 Loop time of 28.4876 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 = -3.05407953734 -3.05436942281 -3.05436942281 Force two-norm initial, final = 0.0334183 4.05674e-09 Force max component initial, final = 0.0320267 9.89045e-10 Final line search alpha, max atom move = 0.5 4.94523e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.461 | 27.461 | 27.461 | 0.0 | 96.40 Neigh | 0.059985 | 0.059985 | 0.059985 | 0.0 | 0.21 Comm | 0.33897 | 0.33897 | 0.33897 | 0.0 | 1.19 Output | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.00 Modify | 0.0021019 | 0.0021019 | 0.0021019 | 0.0 | 0.01 Other | | 0.6251 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147227 ave 147227 max 147227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147227 Ave neighs/atom = 1269.2 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 : 101088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101088 -3.0563648 -3.0563648 -7.3046125 -3.6203492 2.3183068 -20.611795 -3.0563648 0 101100 -3.0565503 -3.0565503 0.39139438 0.80323522 2.2671004 -1.8961525 -3.0565503 0 101200 -3.0565853 -3.0565853 -0.7999748 -0.28559887 -0.68234709 -1.4319784 -3.0565853 0 101300 -3.0565932 -3.0565932 0.16959031 0.48726328 0.21236786 -0.19086021 -3.0565932 0 101400 -3.0565941 -3.0565941 0.16283647 0.068141615 0.19030539 0.23006242 -3.0565941 0 101500 -3.0565944 -3.0565944 -0.022379057 -0.052778466 0.024910329 -0.039269033 -3.0565944 0 101600 -3.0565944 -3.0565944 -0.068015135 -0.020422907 -0.1187617 -0.064860796 -3.0565944 0 101700 -3.0565945 -3.0565945 0.00019364384 0.0004272106 -0.00013112191 0.00028484284 -3.0565945 0 101795 -3.0565945 -3.0565945 -2.1638178e-08 -1.3732824e-06 -6.5052413e-07 1.958892e-06 -3.0565945 0 Loop time of 28.9199 on 1 procs for 707 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 = -3.05636475957 -3.0565944543 -3.0565944543 Force two-norm initial, final = 0.0298778 4.96324e-08 Force max component initial, final = 0.0282134 1.11382e-08 Final line search alpha, max atom move = 0.5 5.56909e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.995 | 27.995 | 27.995 | 0.0 | 96.80 Neigh | 0.034004 | 0.034004 | 0.034004 | 0.0 | 0.12 Comm | 0.31343 | 0.31343 | 0.31343 | 0.0 | 1.08 Output | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.00 Modify | 0.0022764 | 0.0022764 | 0.0022764 | 0.0 | 0.01 Other | | 0.575 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147330 ave 147330 max 147330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147330 Ave neighs/atom = 1270.09 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 : 101795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101795 -3.0581505 -3.0581505 -5.6355674 -4.7546458 3.4608029 -15.612859 -3.0581505 0 101800 -3.0582396 -3.0582396 3.4350076 8.9738875 6.3505593 -5.0194241 -3.0582396 0 101900 -3.0582859 -3.0582859 0.083451098 0.060836905 0.41228522 -0.22276883 -3.0582859 0 102000 -3.0582873 -3.0582873 -0.14060005 -0.22775445 -0.14576476 -0.048280933 -3.0582873 0 102100 -3.0582875 -3.0582875 0.032013211 0.050482851 -0.033975073 0.079531854 -3.0582875 0 102200 -3.0582876 -3.0582876 -0.00045463304 -0.0023120673 -0.0011312944 0.0020794626 -3.0582876 0 102300 -3.0582876 -3.0582876 0.00042694151 0.00037659605 0.0021230219 -0.0012187934 -3.0582876 0 102332 -3.0582876 -3.0582876 5.9386608e-05 0.0001624157 0.00013733343 -0.00012158931 -3.0582876 0 Loop time of 22.1545 on 1 procs for 537 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05815050386 -3.05828757753 -3.05828757753 Force two-norm initial, final = 0.0236444 5.11114e-07 Force max component initial, final = 0.0213603 2.22138e-07 Final line search alpha, max atom move = 1 2.22138e-07 Iterations, force evaluations = 537 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.531 | 21.531 | 21.531 | 0.0 | 97.19 Neigh | 0.016589 | 0.016589 | 0.016589 | 0.0 | 0.07 Comm | 0.24297 | 0.24297 | 0.24297 | 0.0 | 1.10 Output | 0.014768 | 0.014768 | 0.014768 | 0.0 | 0.07 Modify | 0.0018649 | 0.0018649 | 0.0018649 | 0.0 | 0.01 Other | | 0.3474 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147318 ave 147318 max 147318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147318 Ave neighs/atom = 1269.98 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 : 102332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102332 -3.0591857 -3.0591857 -3.2498342 -5.601074 4.6867734 -8.8352021 -3.0591857 0 102400 -3.0592361 -3.0592361 -0.23351317 -0.26443832 0.23050776 -0.66660895 -3.0592361 0 102500 -3.0592374 -3.0592374 -0.02708313 0.087220202 -0.27502749 0.1065579 -3.0592374 0 102600 -3.0592376 -3.0592376 0.045238909 0.0083809782 0.094171418 0.033164331 -3.0592376 0 102700 -3.0592377 -3.0592377 0.0011849887 0.00029392464 0.0010004803 0.0022605612 -3.0592377 0 102800 -3.0592377 -3.0592377 -9.0765932e-05 -0.0001519854 -0.00015922455 3.8912153e-05 -3.0592377 0 102900 -3.0592377 -3.0592377 -5.4270194e-07 -2.8344288e-07 -4.2112194e-07 -9.23541e-07 -3.0592377 0 103000 -3.0592377 -3.0592377 6.0709733e-08 7.4654273e-08 1.4360415e-07 -3.6129229e-08 -3.0592377 0 103032 -3.0592377 -3.0592377 1.9274563e-08 1.8249119e-08 2.7540934e-08 1.2033637e-08 -3.0592377 0 Loop time of 28.6358 on 1 procs for 700 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05918568863 -3.05923765692 -3.05923765692 Force two-norm initial, final = 0.0161355 4.85401e-11 Force max component initial, final = 0.0120833 3.76496e-11 Final line search alpha, max atom move = 1 3.76496e-11 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.693 | 27.693 | 27.693 | 0.0 | 96.71 Neigh | 0.02216 | 0.02216 | 0.02216 | 0.0 | 0.08 Comm | 0.29122 | 0.29122 | 0.29122 | 0.0 | 1.02 Output | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.00 Modify | 0.0023634 | 0.0023634 | 0.0023634 | 0.0 | 0.01 Other | | 0.6265 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 103032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103032 -3.0593903 -3.0593903 -0.55955177 -5.9129736 5.7008167 -1.4664984 -3.0593903 0 103100 -3.0594016 -3.0594016 0.014046534 -0.14380482 0.16942327 0.01652115 -3.0594016 0 103200 -3.059402 -3.059402 -0.0028301663 0.015405497 -0.0075576675 -0.016338329 -3.059402 0 103300 -3.059402 -3.059402 -0.0072491691 -0.0065855142 -0.0088877283 -0.0062742649 -3.059402 0 103400 -3.059402 -3.059402 0.00043545289 0.0003835386 0.00075001151 0.00017280856 -3.059402 0 103500 -3.059402 -3.059402 3.2069554e-05 -4.3638723e-06 -1.8468647e-05 0.00011904118 -3.059402 0 103600 -3.059402 -3.059402 1.7576973e-05 2.3203024e-05 -3.3015321e-05 6.2543216e-05 -3.059402 0 103700 -3.059402 -3.059402 1.6800006e-07 2.7153965e-07 1.1804331e-07 1.1441722e-07 -3.059402 0 103738 -3.059402 -3.059402 4.6256752e-10 2.0480771e-09 -1.8713733e-09 1.2109988e-09 -3.059402 0 Loop time of 31.2644 on 1 procs for 706 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05939032324 -3.05940198554 -3.05940198554 Force two-norm initial, final = 0.0115372 7.4215e-11 Force max component initial, final = 0.00808516 1.50812e-11 Final line search alpha, max atom move = 0.5 7.54061e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.167 | 30.167 | 30.167 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37797 | 0.37797 | 0.37797 | 0.0 | 1.21 Output | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.00 Modify | 0.0027313 | 0.0027313 | 0.0027313 | 0.0 | 0.01 Other | | 0.7159 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 103738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103738 -3.0587955 -3.0587955 2.178873 0.40335183 0.27720147 5.8560656 -3.0587955 0 103800 -3.0588122 -3.0588122 0.021131514 0.0042307276 0.034530081 0.024633733 -3.0588122 0 103900 -3.0588123 -3.0588123 0.0017667349 0.003059131 0.0017559946 0.00048507911 -3.0588123 0 104000 -3.0588123 -3.0588123 -2.1903594e-05 9.8274162e-05 -0.00012640362 -3.758132e-05 -3.0588123 0 104093 -3.0588123 -3.0588123 -1.8459169e-08 1.9483826e-07 -3.0561561e-07 5.5399848e-08 -3.0588123 0 Loop time of 15.2866 on 1 procs for 355 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 = -3.05879546246 -3.05881230805 -3.05881230805 Force two-norm initial, final = 0.00836693 6.32565e-09 Force max component initial, final = 0.00800708 1.90929e-09 Final line search alpha, max atom move = 0.5 9.54644e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.824 | 14.824 | 14.824 | 0.0 | 96.97 Neigh | 0.021532 | 0.021532 | 0.021532 | 0.0 | 0.14 Comm | 0.15357 | 0.15357 | 0.15357 | 0.0 | 1.00 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.01 Other | | 0.2863 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147294 ave 147294 max 147294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147294 Ave neighs/atom = 1269.78 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 : 104093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104093 -3.0581881 -3.0581881 2.2118502 -5.3528152 5.8699979 6.118368 -3.0581881 0 104100 -3.0582046 -3.0582046 -0.092838296 0.081558439 -0.31156591 -0.048507419 -3.0582046 0 104200 -3.0582109 -3.0582109 -0.0796854 -0.15150083 -0.37701002 0.28945465 -3.0582109 0 104300 -3.0582111 -3.0582111 0.062869871 0.12680897 0.11326312 -0.051462476 -3.0582111 0 104400 -3.0582111 -3.0582111 -0.0066645891 -0.0018455438 -0.010347061 -0.0078011621 -3.0582111 0 104500 -3.0582111 -3.0582111 -0.00016119485 -0.00010835103 -0.00037669199 1.4584616e-06 -3.0582111 0 104600 -3.0582111 -3.0582111 8.2789602e-05 5.2640392e-05 0.00015198148 4.3746933e-05 -3.0582111 0 104648 -3.0582111 -3.0582111 -3.7641912e-06 1.7794343e-06 -5.6184189e-06 -7.4535892e-06 -3.0582111 0 Loop time of 24.3632 on 1 procs for 555 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 = -3.05818811029 -3.05821109307 -3.05821109307 Force two-norm initial, final = 0.0139653 1.35754e-08 Force max component initial, final = 0.00836673 1.01922e-08 Final line search alpha, max atom move = 1 1.01922e-08 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.606 | 23.606 | 23.606 | 0.0 | 96.89 Neigh | 0.021816 | 0.021816 | 0.021816 | 0.0 | 0.09 Comm | 0.21093 | 0.21093 | 0.21093 | 0.0 | 0.87 Output | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.00 Modify | 0.0018704 | 0.0018704 | 0.0018704 | 0.0 | 0.01 Other | | 0.5216 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104648 -3.0572096 -3.0572096 3.6122347 -4.7473131 5.7565821 9.8274352 -3.0572096 0 104700 -3.0572528 -3.0572528 -0.72124702 -0.67290233 -0.43325329 -1.0575854 -3.0572528 0 104800 -3.0572559 -3.0572559 0.17679208 0.2669945 0.10743197 0.15594975 -3.0572559 0 104900 -3.057256 -3.057256 0.022715214 0.039686794 0.011804575 0.016654272 -3.057256 0 105000 -3.057256 -3.057256 -0.0023174772 -0.00034697743 -0.0019948206 -0.0046106337 -3.057256 0 105100 -3.057256 -3.057256 -0.0013954685 -0.0017601278 -0.0013757555 -0.0010505221 -3.057256 0 105200 -3.057256 -3.057256 5.2098059e-05 8.6843512e-05 2.8552009e-05 4.0898655e-05 -3.057256 0 105300 -3.057256 -3.057256 -1.025979e-06 -1.3165011e-06 -2.1506266e-07 -1.5463732e-06 -3.057256 0 105354 -3.057256 -3.057256 -1.9650659e-10 9.4618856e-09 -7.2192232e-10 -9.329483e-09 -3.057256 0 Loop time of 30.3376 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 = -3.05720964017 -3.05725602861 -3.05725602861 Force two-norm initial, final = 0.0173152 1.34344e-10 Force max component initial, final = 0.0134405 2.68711e-11 Final line search alpha, max atom move = 0.5 1.34356e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.321 | 29.321 | 29.321 | 0.0 | 96.65 Neigh | 0.03719 | 0.03719 | 0.03719 | 0.0 | 0.12 Comm | 0.29592 | 0.29592 | 0.29592 | 0.0 | 0.98 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.0021536 | 0.0021536 | 0.0021536 | 0.0 | 0.01 Other | | 0.6812 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147358 ave 147358 max 147358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147358 Ave neighs/atom = 1270.33 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 : 105354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105354 -3.0561233 -3.0561233 4.1268523 -3.9774614 5.1743746 11.183644 -3.0561233 0 105400 -3.0561782 -3.0561782 -0.25264003 0.28036082 -1.1810447 0.14276376 -3.0561782 0 105500 -3.0561804 -3.0561804 0.027433538 -0.049989658 0.07387341 0.058416863 -3.0561804 0 105600 -3.0561804 -3.0561804 0.00097995612 0.015330903 -0.0030370529 -0.009353982 -3.0561804 0 105700 -3.0561804 -3.0561804 -0.00014620351 -0.00017848301 -0.00025101873 -9.1087787e-06 -3.0561804 0 105710 -3.0561804 -3.0561804 1.157314e-06 6.1725245e-07 1.6438239e-06 1.2108657e-06 -3.0561804 0 Loop time of 15.3745 on 1 procs for 356 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 = -3.05612328066 -3.05618044799 -3.05618044799 Force two-norm initial, final = 0.018238 5.56094e-08 Force max component initial, final = 0.0152984 1.45095e-08 Final line search alpha, max atom move = 0.5 7.25475e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.866 | 14.866 | 14.866 | 0.0 | 96.69 Neigh | 0.035512 | 0.035512 | 0.035512 | 0.0 | 0.23 Comm | 0.18156 | 0.18156 | 0.18156 | 0.0 | 1.18 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.01 Other | | 0.2903 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147486 ave 147486 max 147486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147486 Ave neighs/atom = 1271.43 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 : 105710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105710 -3.0551028 -3.0551028 3.9580857 -3.184347 4.3360288 10.722575 -3.0551028 0 105800 -3.0551545 -3.0551545 -0.12260883 -0.17234022 -0.23103387 0.035547593 -3.0551545 0 105900 -3.0551549 -3.0551549 -0.0032678029 0.031391054 0.0061929354 -0.047387398 -3.0551549 0 106000 -3.0551549 -3.0551549 0.012295124 0.008811961 0.0070617371 0.021011673 -3.0551549 0 106062 -3.0551549 -3.0551549 0.00010241454 8.9293841e-05 9.9891356e-05 0.00011805841 -3.0551549 0 Loop time of 15.2396 on 1 procs for 352 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 = -3.05510280723 -3.05515491211 -3.05515491211 Force two-norm initial, final = 0.0169309 5.20347e-07 Force max component initial, final = 0.0146711 1.61525e-07 Final line search alpha, max atom move = 0.5 8.07626e-08 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.801 | 14.801 | 14.801 | 0.0 | 97.12 Neigh | 0.026573 | 0.026573 | 0.026573 | 0.0 | 0.17 Comm | 0.1083 | 0.1083 | 0.1083 | 0.0 | 0.71 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.01 Other | | 0.3028 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147590 ave 147590 max 147590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147590 Ave neighs/atom = 1272.33 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 : 106062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106062 -3.0542487 -3.0542487 3.3584747 -2.4101957 3.3735724 9.1120474 -3.0542487 0 106100 -3.0542849 -3.0542849 -0.29311613 0.98151247 -0.59812595 -1.2627349 -3.0542849 0 106200 -3.0542865 -3.0542865 0.00093835208 -0.032610432 0.01852241 0.016903079 -3.0542865 0 106300 -3.0542865 -3.0542865 -0.00079748888 0.00049800719 -0.0011059173 -0.0017845565 -3.0542865 0 106400 -3.0542865 -3.0542865 3.1115958e-06 -3.3286377e-05 -1.699009e-05 5.9611255e-05 -3.0542865 0 106415 -3.0542865 -3.0542865 -5.4063445e-06 -2.0429874e-06 -2.8697732e-06 -1.1306273e-05 -3.0542865 0 Loop time of 15.2399 on 1 procs for 353 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 = -3.05424871155 -3.05428654527 -3.05428654527 Force two-norm initial, final = 0.0141464 2.62468e-08 Force max component initial, final = 0.0124704 1.54728e-08 Final line search alpha, max atom move = 0.5 7.73638e-09 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.701 | 14.701 | 14.701 | 0.0 | 96.46 Neigh | 0.0097458 | 0.0097458 | 0.0097458 | 0.0 | 0.06 Comm | 0.17734 | 0.17734 | 0.17734 | 0.0 | 1.16 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.01 Other | | 0.3507 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147570 ave 147570 max 147570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147570 Ave neighs/atom = 1272.16 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 : 106415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106415 -3.0536143 -3.0536143 2.5139348 -1.6793651 2.3955747 6.8255947 -3.0536143 0 106500 -3.0536356 -3.0536356 -0.45156174 -0.77529733 -0.31861234 -0.26077554 -3.0536356 0 106600 -3.0536361 -3.0536361 -0.0040908502 0.030717635 -0.020357983 -0.022632203 -3.0536361 0 106700 -3.0536361 -3.0536361 0.054551641 0.05295669 0.063592524 0.047105708 -3.0536361 0 106800 -3.0536361 -3.0536361 -0.0025604851 -0.013410687 -0.00031624446 0.0060454765 -3.0536361 0 106900 -3.0536361 -3.0536361 -0.004459093 -0.00085461198 -0.0063687666 -0.0061539003 -3.0536361 0 106974 -3.0536361 -3.0536361 0.00059314763 0.0007629518 0.00032510269 0.0006913884 -3.0536361 0 Loop time of 23.6546 on 1 procs for 559 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 = -3.05361430187 -3.05363611285 -3.05363611285 Force two-norm initial, final = 0.0105069 1.68803e-06 Force max component initial, final = 0.00934307 1.04456e-06 Final line search alpha, max atom move = 1 1.04456e-06 Iterations, force evaluations = 559 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.871 | 22.871 | 22.871 | 0.0 | 96.69 Neigh | 0.0041173 | 0.0041173 | 0.0041173 | 0.0 | 0.02 Comm | 0.24688 | 0.24688 | 0.24688 | 0.0 | 1.04 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0017507 | 0.0017507 | 0.0017507 | 0.0 | 0.01 Other | | 0.5309 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147510 ave 147510 max 147510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147510 Ave neighs/atom = 1271.64 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 : 106974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106974 -3.0532265 -3.0532265 1.5525116 -0.9766961 1.4249549 4.209276 -3.0532265 0 107000 -3.0532347 -3.0532347 0.21976194 0.43824672 0.31778509 -0.096745997 -3.0532347 0 107100 -3.0532355 -3.0532355 -0.0015674939 -0.012845311 -0.011096224 0.019239054 -3.0532355 0 107200 -3.0532355 -3.0532355 0.0049479749 0.00766848 0.0079101711 -0.00073472648 -3.0532355 0 107247 -3.0532355 -3.0532355 -0.00060246031 -0.00084241641 -0.00073149968 -0.00023346484 -3.0532355 0 Loop time of 11.0158 on 1 procs for 273 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05322648127 -3.05323550687 -3.05323550687 Force two-norm initial, final = 0.00645586 1.63901e-06 Force max component initial, final = 0.00576266 1.15344e-06 Final line search alpha, max atom move = 1 1.15344e-06 Iterations, force evaluations = 273 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.658 | 10.658 | 10.658 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12187 | 0.12187 | 0.12187 | 0.0 | 1.11 Output | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.01 Other | | 0.2341 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147650 ave 147650 max 147650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147650 Ave neighs/atom = 1272.84 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 : 107247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107247 -3.0530973 -3.0530973 0.52688634 -0.32581625 0.48135286 1.4251224 -3.0530973 0 107300 -3.0530993 -3.0530993 0.036093186 0.062940423 0.063250572 -0.017911438 -3.0530993 0 107400 -3.0530993 -3.0530993 0.014865731 -0.020002755 -0.019589159 0.084189108 -3.0530993 0 107500 -3.0530994 -3.0530994 -0.06143021 -0.048788851 -0.049571243 -0.085930535 -3.0530994 0 107600 -3.0530994 -3.0530994 0.0001126416 -0.0056295438 0.005322468 0.0006450006 -3.0530994 0 107700 -3.0530994 -3.0530994 0.0001515327 6.6111332e-05 0.00053791994 -0.00014943318 -3.0530994 0 107800 -3.0530994 -3.0530994 0.00011157447 -0.00012557747 0.00032135339 0.00013894749 -3.0530994 0 107900 -3.0530994 -3.0530994 1.1417872e-05 -5.154217e-06 9.401507e-06 3.0006327e-05 -3.0530994 0 107957 -3.0530994 -3.0530994 3.7984846e-09 -2.3866361e-07 4.002923e-07 -1.5023323e-07 -3.0530994 0 Loop time of 25.9718 on 1 procs for 710 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05309731857 -3.05309936764 -3.05309936764 Force two-norm initial, final = 0.00225541 4.69795e-09 Force max component initial, final = 0.00195123 1.11923e-09 Final line search alpha, max atom move = 0.5 5.59616e-10 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.073 | 25.073 | 25.073 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29371 | 0.29371 | 0.29371 | 0.0 | 1.13 Output | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.00 Modify | 0.002898 | 0.002898 | 0.002898 | 0.0 | 0.01 Other | | 0.6015 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147722 ave 147722 max 147722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147722 Ave neighs/atom = 1273.47 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 : 107957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107957 -3.0532298 -3.0532298 -0.47894449 0.32473188 -0.42819605 -1.3333693 -3.0532298 0 108000 -3.0532316 -3.0532316 0.15993307 0.089826647 0.28030848 0.10966408 -3.0532316 0 108100 -3.0532317 -3.0532317 -0.039251522 0.0014064564 -0.1508129 0.031651873 -3.0532317 0 108200 -3.0532317 -3.0532317 -0.0044172288 0.030923772 0.011491381 -0.055666839 -3.0532317 0 108300 -3.0532317 -3.0532317 0.00042014967 -0.00012609569 0.0007323937 0.00065415102 -3.0532317 0 108312 -3.0532317 -3.0532317 -2.0439545e-07 -3.5583576e-05 -4.0029994e-05 7.5000384e-05 -3.0532317 0 Loop time of 14.1144 on 1 procs for 355 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05322977342 -3.05323172179 -3.05323172179 Force two-norm initial, final = 0.00211299 3.24262e-07 Force max component initial, final = 0.00182567 1.02692e-07 Final line search alpha, max atom move = 0.5 5.1346e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.73 | 13.73 | 13.73 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13094 | 0.13094 | 0.13094 | 0.0 | 0.93 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.01 Other | | 0.2522 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147694 ave 147694 max 147694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147694 Ave neighs/atom = 1273.22 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 : 108312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108312 -3.0536203 -3.0536203 -1.4370117 0.96228522 -1.3168581 -3.9564621 -3.0536203 0 108400 -3.0536287 -3.0536287 0.20546 0.37720935 0.25863533 -0.019464691 -3.0536287 0 108500 -3.0536288 -3.0536288 0.010470884 0.016807412 0.01993818 -0.0053329406 -3.0536288 0 108600 -3.0536288 -3.0536288 0.03820847 0.095129245 0.06126929 -0.041773126 -3.0536288 0 108700 -3.0536288 -3.0536288 -7.4563842e-06 0.0001576074 0.00076360809 -0.00094358464 -3.0536288 0 108800 -3.0536288 -3.0536288 1.9955668e-06 7.2689048e-05 0.0001540611 -0.00022076344 -3.0536288 0 108900 -3.0536288 -3.0536288 6.3632623e-05 0.0003604967 -0.00017035876 7.5992339e-07 -3.0536288 0 109000 -3.0536288 -3.0536288 0.00012255461 9.1003314e-05 0.00015707016 0.00011959037 -3.0536288 0 109019 -3.0536288 -3.0536288 3.3094526e-07 2.7829205e-06 -1.8716717e-06 8.1587009e-08 -3.0536288 0 Loop time of 22.9424 on 1 procs for 707 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05362028419 -3.05362880885 -3.05362880885 Force two-norm initial, final = 0.00607354 6.98889e-08 Force max component initial, final = 0.00541707 1.79768e-08 Final line search alpha, max atom move = 0.5 8.98842e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.205 | 22.205 | 22.205 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28008 | 0.28008 | 0.28008 | 0.0 | 1.22 Output | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.00 Modify | 0.0022328 | 0.0022328 | 0.0022328 | 0.0 | 0.01 Other | | 0.4541 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147610 ave 147610 max 147610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147610 Ave neighs/atom = 1272.5 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 : 109019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109019 -3.0542553 -3.0542553 -2.3432895 1.5658506 -2.1999746 -6.3957444 -3.0542553 0 109100 -3.0542758 -3.0542758 0.0055362347 -0.078784872 0.021197416 0.074196159 -3.0542758 0 109200 -3.0542759 -3.0542759 -0.03805252 -0.016326379 -0.058146743 -0.039684439 -3.0542759 0 109300 -3.0542759 -3.0542759 0.0019035461 -0.0018562706 0.0069061657 0.0006607432 -3.0542759 0 109351 -3.0542759 -3.0542759 -4.4706246e-05 0.0010006803 -0.0010620937 -7.2705373e-05 -3.0542759 0 Loop time of 10.6327 on 1 procs for 332 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 = -3.05425525772 -3.05427588803 -3.05427588803 Force two-norm initial, final = 0.00982053 2.00875e-06 Force max component initial, final = 0.00875606 1.45387e-06 Final line search alpha, max atom move = 1 1.45387e-06 Iterations, force evaluations = 332 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.273 | 10.273 | 10.273 | 0.0 | 96.62 Neigh | 0.0061793 | 0.0061793 | 0.0061793 | 0.0 | 0.06 Comm | 0.12109 | 0.12109 | 0.12109 | 0.0 | 1.14 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.01 Other | | 0.2309 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147638 ave 147638 max 147638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147638 Ave neighs/atom = 1272.74 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 : 109351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109351 -3.0551063 -3.0551063 -3.0880289 2.2113226 -3.0571764 -8.4182328 -3.0551063 0 109400 -3.055139 -3.055139 0.2087407 0.050044112 -0.52298686 1.0991648 -3.055139 0 109500 -3.0551415 -3.0551415 0.065733618 0.31420069 -0.037182427 -0.079817404 -3.0551415 0 109600 -3.0551418 -3.0551418 -0.050477411 -0.057813111 -0.079677669 -0.013941454 -3.0551418 0 109700 -3.0551419 -3.0551419 0.024212093 0.014078139 0.034834099 0.023724042 -3.0551419 0 109800 -3.0551419 -3.0551419 -0.00015710256 -0.0028460682 -0.0013512818 0.0037260423 -3.0551419 0 109900 -3.0551419 -3.0551419 -0.0023868241 -0.0033762645 -0.0036183512 -0.00016585651 -3.0551419 0 110000 -3.0551419 -3.0551419 -1.2808324e-05 -5.4911693e-06 -1.6626417e-05 -1.6307386e-05 -3.0551419 0 110057 -3.0551419 -3.0551419 -3.2105423e-09 1.8107724e-08 -7.6056735e-08 4.8317384e-08 -3.0551419 0 Loop time of 28.2248 on 1 procs for 706 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05510630659 -3.05514187482 -3.05514187482 Force two-norm initial, final = 0.013034 8.32706e-09 Force max component initial, final = 0.0115232 1.81921e-09 Final line search alpha, max atom move = 0.5 9.09604e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.374 | 27.374 | 27.374 | 0.0 | 96.98 Neigh | 0.0059829 | 0.0059829 | 0.0059829 | 0.0 | 0.02 Comm | 0.21957 | 0.21957 | 0.21957 | 0.0 | 0.78 Output | 0.016896 | 0.016896 | 0.016896 | 0.0 | 0.06 Modify | 0.0055723 | 0.0055723 | 0.0055723 | 0.0 | 0.02 Other | | 0.6031 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147638 ave 147638 max 147638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147638 Ave neighs/atom = 1272.74 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 : 110057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110057 -3.0561181 -3.0561181 -3.5911953 2.9047534 -3.8828187 -9.7955205 -3.0561181 0 110100 -3.0561627 -3.0561627 1.1780398 1.1862193 0.58907988 1.7588203 -3.0561627 0 110200 -3.0561663 -3.0561663 0.033304005 -0.25614912 0.058930978 0.29713016 -3.0561663 0 110300 -3.0561668 -3.0561668 -0.013886644 -0.065189246 0.044046575 -0.020517262 -3.0561668 0 110400 -3.0561669 -3.0561669 0.019215605 0.013746257 0.060620615 -0.016720058 -3.0561669 0 110500 -3.0561669 -3.0561669 -0.005245312 -0.0065579257 -0.0017523063 -0.007425704 -3.0561669 0 110600 -3.0561669 -3.0561669 0.0053241383 0.0017567916 5.4601303e-05 0.014161022 -3.0561669 0 110700 -3.0561669 -3.0561669 -1.2264297e-05 0.00073116541 -0.00072414496 -4.3813338e-05 -3.0561669 0 110800 -3.0561669 -3.0561669 0.00023680845 0.00024648513 1.8261726e-05 0.00044567848 -3.0561669 0 110900 -3.0561669 -3.0561669 3.4281109e-05 7.5269954e-05 -5.1549014e-05 7.9122386e-05 -3.0561669 0 110925 -3.0561669 -3.0561669 -2.1855883e-05 -6.4801968e-05 -1.3183823e-05 1.2418143e-05 -3.0561669 0 Loop time of 37.0988 on 1 procs for 868 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0561181402 -3.05616688981 -3.05616688981 Force two-norm initial, final = 0.0154251 1.17708e-07 Force max component initial, final = 0.0134058 8.86552e-08 Final line search alpha, max atom move = 1 8.86552e-08 Iterations, force evaluations = 868 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.907 | 35.907 | 35.907 | 0.0 | 96.79 Neigh | 0.026667 | 0.026667 | 0.026667 | 0.0 | 0.07 Comm | 0.37364 | 0.37364 | 0.37364 | 0.0 | 1.01 Output | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.00 Modify | 0.002599 | 0.002599 | 0.002599 | 0.0 | 0.01 Other | | 0.7884 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147678 ave 147678 max 147678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147678 Ave neighs/atom = 1273.09 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 : 110925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110925 -3.0571915 -3.0571915 -3.7363755 3.5830819 -4.6111333 -10.181075 -3.0571915 0 111000 -3.0572443 -3.0572443 0.26010492 0.30844934 0.15383876 0.31802665 -3.0572443 0 111100 -3.0572451 -3.0572451 0.01356387 -0.044835145 0.04364132 0.041885434 -3.0572451 0 111200 -3.0572451 -3.0572451 0.0086589981 0.0037390151 0.010737631 0.011500349 -3.0572451 0 111300 -3.0572451 -3.0572451 -0.001030658 0.0050448414 0.0054811673 -0.013617983 -3.0572451 0 111400 -3.0572451 -3.0572451 -0.003774977 -0.0038043365 -0.0038654009 -0.0036551936 -3.0572451 0 111500 -3.0572451 -3.0572451 -0.0001029134 -0.0010566919 -0.0010833448 0.0018312965 -3.0572451 0 111600 -3.0572451 -3.0572451 0.00041408009 0.00031795803 0.00041271448 0.00051156776 -3.0572451 0 111632 -3.0572451 -3.0572451 -1.5085284e-07 -8.831263e-07 4.7290011e-07 -4.2332347e-08 -3.0572451 0 Loop time of 24.2445 on 1 procs for 707 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 = -3.05719151856 -3.05724508481 -3.05724508481 Force two-norm initial, final = 0.0165344 3.08007e-08 Force max component initial, final = 0.0139303 5.34625e-09 Final line search alpha, max atom move = 0.5 2.67312e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.463 | 23.463 | 23.463 | 0.0 | 96.78 Neigh | 0.027058 | 0.027058 | 0.027058 | 0.0 | 0.11 Comm | 0.20204 | 0.20204 | 0.20204 | 0.0 | 0.83 Output | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.00 Modify | 0.0020072 | 0.0020072 | 0.0020072 | 0.0 | 0.01 Other | | 0.5496 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147538 ave 147538 max 147538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147538 Ave neighs/atom = 1271.88 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 : 111632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111632 -3.0581631 -3.0581631 -3.2934934 4.3561734 -5.1989204 -9.0377332 -3.0581631 0 111700 -3.0582051 -3.0582051 0.072025946 0.37143391 -0.339927 0.18457093 -3.0582051 0 111800 -3.0582069 -3.0582069 0.012208172 -0.050239842 0.11176202 -0.024897664 -3.0582069 0 111900 -3.058207 -3.058207 0.034492233 0.093670083 0.027192819 -0.017386204 -3.058207 0 112000 -3.0582071 -3.0582071 -0.01075881 -0.015328824 -0.044173449 0.027225844 -3.0582071 0 112100 -3.0582071 -3.0582071 -0.015282452 -0.018718986 -0.00098435409 -0.026144015 -3.0582071 0 112183 -3.0582071 -3.0582071 0.00023960997 0.00015327869 0.00033180614 0.00023374508 -3.0582071 0 Loop time of 16.3372 on 1 procs for 551 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 = -3.05816312338 -3.05820707268 -3.05820707268 Force two-norm initial, final = 0.0158601 6.07626e-07 Force max component initial, final = 0.012363 4.5387e-07 Final line search alpha, max atom move = 1 4.5387e-07 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.906 | 15.906 | 15.906 | 0.0 | 97.36 Neigh | 0.0096548 | 0.0096548 | 0.0096548 | 0.0 | 0.06 Comm | 0.17068 | 0.17068 | 0.17068 | 0.0 | 1.04 Output | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.00 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.01 Other | | 0.2491 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147506 ave 147506 max 147506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147506 Ave neighs/atom = 1271.6 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 : 112183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112183 -3.0587977 -3.0587977 -2.1115876 5.0372483 -5.5408158 -5.8311954 -3.0587977 0 112200 -3.0588177 -3.0588177 0.4941592 0.50161412 0.49386344 0.48700003 -3.0588177 0 112300 -3.0588199 -3.0588199 -0.078706624 0.092920053 -0.072096857 -0.25694307 -3.0588199 0 112400 -3.05882 -3.05882 0.0097643337 0.010335877 0.048961609 -0.030004485 -3.05882 0 112500 -3.05882 -3.05882 0.0015901934 0.0019319867 0.0017540634 0.0010845302 -3.05882 0 112600 -3.05882 -3.05882 0.00028492789 0.00016429226 0.00028888347 0.00040160793 -3.05882 0 112700 -3.05882 -3.05882 -2.7085428e-05 -1.2585411e-05 1.8679772e-05 -8.7350644e-05 -3.05882 0 112800 -3.05882 -3.05882 -1.8785593e-05 -3.701881e-05 -3.435492e-05 1.501695e-05 -3.05882 0 112888 -3.05882 -3.05882 3.3949677e-08 -1.3829365e-06 7.485248e-07 7.3626068e-07 -3.05882 0 Loop time of 20.7288 on 1 procs for 705 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05879769886 -3.05882003179 -3.05882003179 Force two-norm initial, final = 0.0132152 2.68739e-09 Force max component initial, final = 0.00797509 1.89068e-09 Final line search alpha, max atom move = 0.5 9.45339e-10 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.214 | 20.214 | 20.214 | 0.0 | 97.52 Neigh | 0.010849 | 0.010849 | 0.010849 | 0.0 | 0.05 Comm | 0.16259 | 0.16259 | 0.16259 | 0.0 | 0.78 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 0.01 Other | | 0.3391 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147230 ave 147230 max 147230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147230 Ave neighs/atom = 1269.22 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 : 112888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112888 -3.0588235 -3.0588235 -0.00098606613 5.5691567 -5.456281 -0.11583396 -3.0588235 0 112900 -3.0588312 -3.0588312 0.17670383 0.37286134 -0.021720291 0.17897043 -3.0588312 0 113000 -3.0588329 -3.0588329 -0.0055976102 0.067162511 0.055517222 -0.13947256 -3.0588329 0 113100 -3.0588332 -3.0588332 -0.0024079001 -0.0059725892 -0.010966424 0.0097153129 -3.0588332 0 113200 -3.0588332 -3.0588332 -0.00031293438 -0.00059974218 6.3488225e-05 -0.0004025492 -3.0588332 0 113300 -3.0588332 -3.0588332 -2.014795e-05 -4.5636105e-06 -1.625609e-05 -3.9624151e-05 -3.0588332 0 113400 -3.0588332 -3.0588332 -2.0518867e-06 -1.0466218e-06 -8.8373504e-07 -4.2253032e-06 -3.0588332 0 113500 -3.0588332 -3.0588332 -7.2267567e-08 6.3690052e-08 -1.3054083e-07 -1.4995192e-07 -3.0588332 0 113589 -3.0588332 -3.0588332 -1.3859777e-11 -5.7799102e-11 2.2860183e-11 -6.6404108e-12 -3.0588332 0 Loop time of 21.5442 on 1 procs for 701 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 = -3.05882348811 -3.0588331687 -3.0588331687 Force two-norm initial, final = 0.0107775 2.30812e-13 Force max component initial, final = 0.00761575 7.90205e-14 Final line search alpha, max atom move = 0.5 3.95102e-14 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.036 | 21.036 | 21.036 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17757 | 0.17757 | 0.17757 | 0.0 | 0.82 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0015733 | 0.0015733 | 0.0015733 | 0.0 | 0.01 Other | | 0.3285 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 113589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113589 -3.058037 -3.058037 2.8470959 5.7210555 -4.8742684 7.6945005 -3.058037 0 113600 -3.0580693 -3.0580693 -0.69645913 -0.97964517 -0.70999064 -0.39974158 -3.0580693 0 113700 -3.0580765 -3.0580765 -0.21447359 -0.08407234 -0.36839247 -0.19095597 -3.0580765 0 113800 -3.0580768 -3.0580768 0.034829485 0.051265727 0.068257877 -0.015035149 -3.0580768 0 113900 -3.0580768 -3.0580768 -0.0064109326 -0.023901784 0.0063988736 -0.001729887 -3.0580768 0 114000 -3.0580769 -3.0580769 0.0043781465 0.0026076829 0.0061592071 0.0043675496 -3.0580769 0 114100 -3.0580769 -3.0580769 0.001030138 -0.00041575434 0.0038192207 -0.00031305226 -3.0580769 0 114200 -3.0580769 -3.0580769 -0.00041843825 0.00015779463 -0.00043683366 -0.00097627571 -3.0580769 0 114299 -3.0580769 -3.0580769 -3.0488401e-07 -2.6253319e-05 8.2938035e-05 -5.7599368e-05 -3.0580769 0 Loop time of 19.8513 on 1 procs for 710 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 = -3.05803700609 -3.05807685162 -3.05807685162 Force two-norm initial, final = 0.0151431 1.57235e-07 Force max component initial, final = 0.0105221 1.13459e-07 Final line search alpha, max atom move = 0.5 5.67297e-08 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.337 | 19.337 | 19.337 | 0.0 | 97.41 Neigh | 0.006016 | 0.006016 | 0.006016 | 0.0 | 0.03 Comm | 0.12551 | 0.12551 | 0.12551 | 0.0 | 0.63 Output | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.00 Modify | 0.0016401 | 0.0016401 | 0.0016401 | 0.0 | 0.01 Other | | 0.3805 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114299 -3.0564317 -3.0564317 5.9058179 5.3263613 -3.893551 16.284643 -3.0564317 0 114300 -3.0564383 -3.0564383 -3.9561406 -3.1593097 -5.7233912 -2.985721 -3.0564383 0 114400 -3.0565575 -3.0565575 0.14937413 0.11668444 0.1072235 0.22421444 -3.0565575 0 114500 -3.0565576 -3.0565576 -0.16542092 -0.19585393 -0.2098784 -0.090530438 -3.0565576 0 114600 -3.0565578 -3.0565578 0.012123364 0.045736726 0.043518783 -0.052885417 -3.0565578 0 114700 -3.0565578 -3.0565578 0.0097027954 0.0057192018 0.018868133 0.0045210516 -3.0565578 0 114800 -3.0565578 -3.0565578 -0.0044430834 -0.0052568385 -0.010435722 0.0023633103 -3.0565578 0 114900 -3.0565578 -3.0565578 0.0011729155 0.00035032109 0.0023761705 0.00079225488 -3.0565578 0 114961 -3.0565578 -3.0565578 -5.4585346e-05 2.8117768e-05 0.00020883647 -0.00040071027 -3.0565578 0 Loop time of 21.9248 on 1 procs for 662 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 = -3.05643171025 -3.05655779345 -3.05655779345 Force two-norm initial, final = 0.0249246 6.41578e-07 Force max component initial, final = 0.0222725 5.48001e-07 Final line search alpha, max atom move = 1 5.48001e-07 Iterations, force evaluations = 662 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.373 | 21.373 | 21.373 | 0.0 | 97.48 Neigh | 0.010246 | 0.010246 | 0.010246 | 0.0 | 0.05 Comm | 0.14985 | 0.14985 | 0.14985 | 0.0 | 0.68 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.0016 | 0.0016 | 0.0016 | 0.0 | 0.01 Other | | 0.3899 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 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 : 114961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114961 -3.0542266 -3.0542266 8.3866816 4.339765 -2.7835619 23.603842 -3.0542266 0 115000 -3.0544536 -3.0544536 0.59900918 0.057171685 2.7462865 -1.0064306 -3.0544536 0 115100 -3.0544623 -3.0544623 0.016954655 0.068496379 -0.055428676 0.037796263 -3.0544623 0 115200 -3.0544624 -3.0544624 0.0052503755 -0.04349259 -0.047844784 0.1070885 -3.0544624 0 115300 -3.0544624 -3.0544624 -0.0017128777 -0.022580502 0.0043327357 0.013109133 -3.0544624 0 115400 -3.0544624 -3.0544624 0.00087916203 0.0016926724 0.00028326871 0.000661545 -3.0544624 0 115500 -3.0544624 -3.0544624 -6.9816571e-05 -6.6171198e-05 -9.3891924e-07 -0.00014233959 -3.0544624 0 115600 -3.0544624 -3.0544624 1.0949457e-06 -4.1325527e-06 8.2451547e-06 -8.277648e-07 -3.0544624 0 115667 -3.0544624 -3.0544624 4.0792103e-11 -1.3965979e-10 8.0016411e-09 -7.739605e-09 -3.0544624 0 Loop time of 21.7343 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 = -3.0542266427 -3.05446244213 -3.05446244213 Force two-norm initial, final = 0.0343126 1.7969e-10 Force max component initial, final = 0.0322934 3.3597e-11 Final line search alpha, max atom move = 0.5 1.67985e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.152 | 21.152 | 21.152 | 0.0 | 97.32 Neigh | 0.011469 | 0.011469 | 0.011469 | 0.0 | 0.05 Comm | 0.1812 | 0.1812 | 0.1812 | 0.0 | 0.83 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.0041041 | 0.0041041 | 0.0041041 | 0.0 | 0.02 Other | | 0.3852 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147102 ave 147102 max 147102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147102 Ave neighs/atom = 1268.12 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 : 115667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115667 -3.0517423 -3.0517423 9.8442077 3.0189321 -1.7804344 28.294125 -3.0517423 0 115700 -3.0520454 -3.0520454 0.6804301 0.50490628 0.43432336 1.1020607 -3.0520454 0 115800 -3.0520586 -3.0520586 -0.55878739 -0.89663028 0.37604798 -1.1557799 -3.0520586 0 115900 -3.0520605 -3.0520605 -0.028731707 -0.11043447 -0.0073511986 0.03159055 -3.0520605 0 116000 -3.0520606 -3.0520606 0.081256741 0.098638659 0.063816386 0.081315178 -3.0520606 0 116100 -3.0520606 -3.0520606 0.0022811843 0.0060997422 0.0080874397 -0.0073436289 -3.0520606 0 116200 -3.0520606 -3.0520606 0.0018725419 0.0051082961 0.0070435697 -0.00653424 -3.0520606 0 116300 -3.0520606 -3.0520606 0.00036557353 0.00056771318 0.00068171278 -0.00015270538 -3.0520606 0 116373 -3.0520606 -3.0520606 -5.3803597e-07 -4.1502988e-06 4.1934866e-07 2.1168422e-06 -3.0520606 0 Loop time of 21.0542 on 1 procs for 706 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05174234255 -3.05206064442 -3.05206064442 Force two-norm initial, final = 0.0404903 7.86402e-08 Force max component initial, final = 0.0387284 1.49426e-08 Final line search alpha, max atom move = 0.5 7.47132e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.506 | 20.506 | 20.506 | 0.0 | 97.40 Neigh | 0.019284 | 0.019284 | 0.019284 | 0.0 | 0.09 Comm | 0.18483 | 0.18483 | 0.18483 | 0.0 | 0.88 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.01 Other | | 0.3422 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147020 ave 147020 max 147020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147020 Ave neighs/atom = 1267.41 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 : 116373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116373 -3.0492507 -3.0492507 10.266299 1.6967794 -1.0277788 30.129897 -3.0492507 0 116400 -3.0495724 -3.0495724 0.13083045 -0.20787478 1.0770017 -0.47663554 -3.0495724 0 116500 -3.0495931 -3.0495931 0.17783209 -0.15816281 0.51890518 0.17275391 -3.0495931 0 116600 -3.0495955 -3.0495955 0.14807966 0.046103331 0.40391102 -0.0057753831 -3.0495955 0 116700 -3.049597 -3.049597 0.10561943 0.079083916 0.31552877 -0.077754406 -3.049597 0 116800 -3.0495984 -3.0495984 -0.095518321 -0.050597117 -0.22694718 -0.0090106673 -3.0495984 0 116900 -3.0495985 -3.0495985 -0.02263752 -0.030530111 -0.02689848 -0.010483969 -3.0495985 0 117000 -3.0495985 -3.0495985 0.0012759498 0.0070905995 -0.011223984 0.0079612338 -3.0495985 0 117100 -3.0495985 -3.0495985 -0.0032318837 -0.0038971313 -0.0060571555 0.00025863579 -3.0495985 0 117200 -3.0495985 -3.0495985 -0.00018544907 -0.00013304674 -0.00019767619 -0.00022562429 -3.0495985 0 117300 -3.0495985 -3.0495985 -6.3815114e-07 3.7816055e-07 -8.5065708e-08 -2.2075483e-06 -3.0495985 0 117398 -3.0495985 -3.0495985 -1.8266946e-09 -2.0054401e-09 -6.0390766e-09 2.5644328e-09 -3.0495985 0 Loop time of 31.6604 on 1 procs for 1025 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 = -3.04925071158 -3.04959848609 -3.04959848609 Force two-norm initial, final = 0.0428699 1.16527e-11 Force max component initial, final = 0.0412643 8.27556e-12 Final line search alpha, max atom move = 1 8.27556e-12 Iterations, force evaluations = 1025 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.888 | 30.888 | 30.888 | 0.0 | 97.56 Neigh | 0.013871 | 0.013871 | 0.013871 | 0.0 | 0.04 Comm | 0.22316 | 0.22316 | 0.22316 | 0.0 | 0.70 Output | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.00 Modify | 0.0020337 | 0.0020337 | 0.0020337 | 0.0 | 0.01 Other | | 0.5331 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146936 ave 146936 max 146936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146936 Ave neighs/atom = 1266.69 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 : 117398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117398 -3.0469169 -3.0469169 9.9068451 0.58568119 -0.53089043 29.665745 -3.0469169 0 117400 -3.0469394 -3.0469394 0.53905322 2.9712848 3.2418039 -4.595929 -3.0469394 0 117500 -3.047247 -3.047247 0.037779884 0.14544299 0.55680978 -0.58891311 -3.047247 0 117600 -3.0472473 -3.0472473 0.01070803 0.017905132 0.0045063901 0.0097125692 -3.0472473 0 117700 -3.0472473 -3.0472473 0.00064539253 0.0028860424 -0.0022135891 0.0012637243 -3.0472473 0 117753 -3.0472473 -3.0472473 -4.5438609e-08 -6.7982134e-07 -3.8896595e-08 5.8240211e-07 -3.0472473 0 Loop time of 10.0945 on 1 procs for 355 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0469169406 -3.04724729786 -3.04724729786 Force two-norm initial, final = 0.0421174 8.03184e-08 Force max component initial, final = 0.0406534 1.68511e-08 Final line search alpha, max atom move = 0.5 8.42557e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8414 | 9.8414 | 9.8414 | 0.0 | 97.49 Neigh | 0.037017 | 0.037017 | 0.037017 | 0.0 | 0.37 Comm | 0.050685 | 0.050685 | 0.050685 | 0.0 | 0.50 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.01 Other | | 0.1644 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146919 ave 146919 max 146919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146919 Ave neighs/atom = 1266.54 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 : 117753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117753 -3.044819 -3.044819 9.0974395 -0.22338896 -0.20974918 27.725457 -3.044819 0 117800 -3.0450902 -3.0450902 -0.61437699 2.6088811 -2.5144274 -1.9375847 -3.0450902 0 117900 -3.0451047 -3.0451047 0.11977023 0.3858452 -0.22733072 0.2007962 -3.0451047 0 118000 -3.0451048 -3.0451048 0.030778699 0.020700057 0.062473093 0.009162946 -3.0451048 0 118100 -3.0451048 -3.0451048 -3.3801037e-05 -0.0002441247 0.00012914157 1.3580021e-05 -3.0451048 0 118108 -3.0451048 -3.0451048 -1.0629899e-05 -1.3922802e-05 -7.5624087e-06 -1.0404487e-05 -3.0451048 0 Loop time of 8.86602 on 1 procs for 355 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 = -3.04481899035 -3.04510483214 -3.04510483214 Force two-norm initial, final = 0.0393338 2.95059e-07 Force max component initial, final = 0.0380177 5.83138e-08 Final line search alpha, max atom move = 0.5 2.91569e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5743 | 8.5743 | 8.5743 | 0.0 | 96.71 Neigh | 0.014318 | 0.014318 | 0.014318 | 0.0 | 0.16 Comm | 0.090943 | 0.090943 | 0.090943 | 0.0 | 1.03 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.01 Other | | 0.1856 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146703 ave 146703 max 146703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146703 Ave neighs/atom = 1264.68 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 : 118108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118108 -3.0429852 -3.0429852 8.0526595 -0.72683789 -0.041275497 24.926092 -3.0429852 0 118200 -3.0432134 -3.0432134 0.86815215 1.1952474 0.58394301 0.825266 -3.0432134 0 118300 -3.0432159 -3.0432159 -0.04282205 0.067309286 -0.18323778 -0.012537655 -3.0432159 0 118400 -3.043216 -3.043216 -0.085702339 -0.083071061 -0.062737888 -0.11129807 -3.043216 0 118500 -3.0432161 -3.0432161 -0.009299006 -0.012727086 -0.0062800668 -0.0088898655 -3.0432161 0 118600 -3.0432161 -3.0432161 0.0022204841 0.0026150369 0.0024524625 0.0015939529 -3.0432161 0 118700 -3.0432161 -3.0432161 -0.00038669016 -0.00019453792 -0.00022606197 -0.00073947058 -3.0432161 0 118772 -3.0432161 -3.0432161 1.2022815e-05 8.9769042e-06 2.2091713e-05 4.9998288e-06 -3.0432161 0 Loop time of 16.8683 on 1 procs for 664 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04298516914 -3.04321608343 -3.04321608343 Force two-norm initial, final = 0.0353622 3.51899e-08 Force max component initial, final = 0.0341992 3.0325e-08 Final line search alpha, max atom move = 1 3.0325e-08 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.484 | 16.484 | 16.484 | 0.0 | 97.72 Neigh | 0.013303 | 0.013303 | 0.013303 | 0.0 | 0.08 Comm | 0.093948 | 0.093948 | 0.093948 | 0.0 | 0.56 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 0.01 Other | | 0.275 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146591 ave 146591 max 146591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146591 Ave neighs/atom = 1263.72 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 : 118772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118772 -3.0414177 -3.0414177 6.9058115 -1.0241341 0.047784548 21.693784 -3.0414177 0 118800 -3.0415845 -3.0415845 -0.095185794 -0.14974812 -0.014892836 -0.12091642 -3.0415845 0 118900 -3.0415939 -3.0415939 -0.045666916 -0.064772696 -0.0097740337 -0.062454018 -3.0415939 0 119000 -3.041594 -3.041594 -0.0012690974 0.027945506 0.017468168 -0.049220966 -3.041594 0 119100 -3.041594 -3.041594 0.016002951 0.040663329 0.010427198 -0.0030816754 -3.041594 0 119200 -3.041594 -3.041594 -0.00150903 -0.0015542638 -0.0032470989 0.0002742728 -3.041594 0 119298 -3.041594 -3.041594 -0.00025222387 -0.00034706505 -0.0001962132 -0.00021339336 -3.041594 0 Loop time of 14.0064 on 1 procs for 526 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04141766139 -3.04159400685 -3.04159400685 Force two-norm initial, final = 0.0307912 6.2434e-07 Force max component initial, final = 0.0297806 4.767e-07 Final line search alpha, max atom move = 1 4.767e-07 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.633 | 13.633 | 13.633 | 0.0 | 97.34 Neigh | 0.010093 | 0.010093 | 0.010093 | 0.0 | 0.07 Comm | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.78 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.01 Other | | 0.253 | | | 1.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146574 ave 146574 max 146574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146574 Ave neighs/atom = 1263.57 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 : 119298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119298 -3.0401074 -3.0401074 5.7725892 -1.1179892 0.080650301 18.355107 -3.0401074 0 119300 -3.040116 -3.040116 0.51729211 2.1461476 1.9926845 -2.5869557 -3.040116 0 119400 -3.0402317 -3.0402317 -0.84136383 -0.81811552 -1.2271121 -0.47886386 -3.0402317 0 119500 -3.0402348 -3.0402348 0.12878861 0.16584467 0.3401159 -0.11959474 -3.0402348 0 119600 -3.040235 -3.040235 -0.037459178 -0.06090539 -0.097960673 0.046488528 -3.040235 0 119700 -3.0402351 -3.0402351 -0.0028856262 0.030355962 -0.048844154 0.0098313131 -3.0402351 0 119800 -3.0402351 -3.0402351 0.0024352508 0.030355999 -0.016431686 -0.0066185605 -3.0402351 0 119900 -3.0402351 -3.0402351 -0.00018167934 0.0080591176 -0.014281748 0.0056775924 -3.0402351 0 120000 -3.0402351 -3.0402351 0.0023725015 0.0024183156 0.00032737765 0.0043718111 -3.0402351 0 120100 -3.0402351 -3.0402351 0.00048295884 -0.0046393336 0.0010672584 0.0050209517 -3.0402351 0 120200 -3.0402351 -3.0402351 0.0035293893 0.0010529169 0.0055982639 0.0039369871 -3.0402351 0 120300 -3.0402351 -3.0402351 5.4573846e-05 0.00058105303 -0.00021074208 -0.00020658941 -3.0402351 0 120400 -3.0402351 -3.0402351 1.686831e-05 0.00013827706 0.00020292855 -0.00029060068 -3.0402351 0 120500 -3.0402351 -3.0402351 0.00011283379 -0.00023239585 9.9906967e-05 0.00047099024 -3.0402351 0 120600 -3.0402351 -3.0402351 -3.8209315e-05 1.251442e-05 2.6456206e-05 -0.00015359857 -3.0402351 0 120700 -3.0402351 -3.0402351 5.218071e-06 4.6942105e-06 1.3899848e-06 9.5700177e-06 -3.0402351 0 120707 -3.0402351 -3.0402351 6.3787504e-08 9.4004611e-08 4.6678025e-08 5.0679876e-08 -3.0402351 0 Loop time of 34.963 on 1 procs for 1409 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04010737924 -3.04023510674 -3.04023510674 Force two-norm initial, final = 0.0260671 1.97676e-09 Force max component initial, final = 0.0252095 3.45205e-10 Final line search alpha, max atom move = 0.5 1.72603e-10 Iterations, force evaluations = 1409 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.184 | 34.184 | 34.184 | 0.0 | 97.77 Neigh | 0.048799 | 0.048799 | 0.048799 | 0.0 | 0.14 Comm | 0.20951 | 0.20951 | 0.20951 | 0.0 | 0.60 Output | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.00 Modify | 0.0026522 | 0.0026522 | 0.0026522 | 0.0 | 0.01 Other | | 0.5177 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146578 ave 146578 max 146578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146578 Ave neighs/atom = 1263.6 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 : 120707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120707 -3.0390418 -3.0390418 4.686798 -1.0722358 0.086171291 15.046458 -3.0390418 0 120800 -3.0391251 -3.0391251 0.070493297 0.41669905 -0.74077605 0.53555689 -3.0391251 0 120900 -3.0391284 -3.0391284 -0.12582479 -0.1691268 0.27846295 -0.48681052 -3.0391284 0 121000 -3.0391288 -3.0391288 -0.030222911 -0.1020441 0.010485416 0.00088994814 -3.0391288 0 121100 -3.0391289 -3.0391289 0.0012022081 -0.022734444 0.0049966391 0.021344429 -3.0391289 0 121200 -3.0391289 -3.0391289 -0.00029683675 -0.00060493271 -0.00025682635 -2.8751195e-05 -3.0391289 0 121300 -3.0391289 -3.0391289 -1.9498515e-05 -2.9667858e-05 -1.3656609e-05 -1.5171079e-05 -3.0391289 0 121400 -3.0391289 -3.0391289 -2.3881243e-06 -3.3190756e-06 -1.4107802e-06 -2.4345171e-06 -3.0391289 0 121414 -3.0391289 -3.0391289 4.0416439e-09 1.0273007e-08 -6.6557544e-10 2.5175004e-09 -3.0391289 0 Loop time of 20.409 on 1 procs for 707 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03904179653 -3.03912890718 -3.03912890718 Force two-norm initial, final = 0.0213803 2.97535e-10 Force max component initial, final = 0.020674 6.28679e-11 Final line search alpha, max atom move = 0.5 3.1434e-11 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.897 | 19.897 | 19.897 | 0.0 | 97.49 Neigh | 0.06109 | 0.06109 | 0.06109 | 0.0 | 0.30 Comm | 0.11916 | 0.11916 | 0.11916 | 0.0 | 0.58 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.01 Other | | 0.33 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146496 ave 146496 max 146496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146496 Ave neighs/atom = 1262.9 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 : 121414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121414 -3.0382081 -3.0382081 3.6617991 -0.91655018 0.079191952 11.822756 -3.0382081 0 121500 -3.0382621 -3.0382621 0.51439344 0.37542519 0.71284809 0.45490706 -3.0382621 0 121600 -3.0382628 -3.0382628 -0.016815674 -0.038741156 -0.13376404 0.12205818 -3.0382628 0 121700 -3.0382629 -3.0382629 0.011736585 0.011448683 0.014252993 0.0095080783 -3.0382629 0 121800 -3.0382629 -3.0382629 -0.013770281 -0.01315302 -0.013349463 -0.01480836 -3.0382629 0 121900 -3.0382629 -3.0382629 0.0014698393 0.0022927672 -0.0011405775 0.0032573283 -3.0382629 0 122000 -3.0382629 -3.0382629 0.0014201006 3.0804919e-05 0.0020656809 0.0021638158 -3.0382629 0 122096 -3.0382629 -3.0382629 -0.00012236547 -2.6067164e-05 -0.00021703427 -0.00012399498 -3.0382629 0 Loop time of 16.9756 on 1 procs for 682 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03820806033 -3.03826288666 -3.03826288666 Force two-norm initial, final = 0.0168077 4.05049e-07 Force max component initial, final = 0.0162503 2.98388e-07 Final line search alpha, max atom move = 1 2.98388e-07 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.482 | 16.482 | 16.482 | 0.0 | 97.10 Neigh | 0.010068 | 0.010068 | 0.010068 | 0.0 | 0.06 Comm | 0.12694 | 0.12694 | 0.12694 | 0.0 | 0.75 Output | 0.017854 | 0.017854 | 0.017854 | 0.0 | 0.11 Modify | 0.0066481 | 0.0066481 | 0.0066481 | 0.0 | 0.04 Other | | 0.3316 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146436 ave 146436 max 146436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146436 Ave neighs/atom = 1262.38 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 : 122096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122096 -3.0375945 -3.0375945 2.6666323 -0.7386438 0.05279779 8.6857429 -3.0375945 0 122100 -3.0376032 -3.0376032 -6.099386 -10.137291 -10.616106 2.4552397 -3.0376032 0 122200 -3.037624 -3.037624 0.39171961 0.32096886 0.19210978 0.66208019 -3.037624 0 122300 -3.037625 -3.037625 0.11114749 0.011894728 0.24349847 0.078049282 -3.037625 0 122400 -3.0376251 -3.0376251 0.036523815 0.064321404 0.0059807839 0.039269257 -3.0376251 0 122500 -3.0376251 -3.0376251 0.012014144 0.056196345 -0.01146748 -0.0086864334 -3.0376251 0 122600 -3.0376251 -3.0376251 -0.00047791719 -0.00069494207 -0.0001032935 -0.000635516 -3.0376251 0 122700 -3.0376251 -3.0376251 -0.00012427748 -0.00041669097 -9.4180527e-05 0.00013803906 -3.0376251 0 122800 -3.0376251 -3.0376251 -5.5765264e-07 -4.9241032e-06 1.1178101e-06 2.1333352e-06 -3.0376251 0 122801 -3.0376251 -3.0376251 -5.5765264e-07 -4.9241032e-06 1.1178101e-06 2.1333352e-06 -3.0376251 0 Loop time of 16.6073 on 1 procs for 705 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03759454988 -3.03762511785 -3.03762511785 Force two-norm initial, final = 0.0123607 8.34947e-09 Force max component initial, final = 0.0119419 6.7716e-09 Final line search alpha, max atom move = 0.5 3.3858e-09 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.207 | 16.207 | 16.207 | 0.0 | 97.59 Neigh | 0.04465 | 0.04465 | 0.04465 | 0.0 | 0.27 Comm | 0.099687 | 0.099687 | 0.099687 | 0.0 | 0.60 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.01 Other | | 0.2549 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146317 ave 146317 max 146317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146317 Ave neighs/atom = 1261.35 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 : 122801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122801 -3.037192 -3.037192 1.7423337 -0.50327548 0.033122472 5.6971542 -3.037192 0 122900 -3.0372058 -3.0372058 -0.02385499 -0.098192297 0.0050002034 0.021627123 -3.0372058 0 123000 -3.0372058 -3.0372058 -0.0027376621 -0.0021562883 -0.00089763562 -0.0051590623 -3.0372058 0 123100 -3.0372058 -3.0372058 -4.563643e-06 0.0005041722 -2.6667768e-05 -0.00049119536 -3.0372058 0 123156 -3.0372058 -3.0372058 -1.3371706e-08 4.7300476e-08 -3.0013872e-07 2.1272312e-07 -3.0372058 0 Loop time of 10.239 on 1 procs for 355 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03719195455 -3.03720584104 -3.03720584104 Force two-norm initial, final = 0.00811895 2.53139e-08 Force max component initial, final = 0.00783457 4.77613e-09 Final line search alpha, max atom move = 0.5 2.38807e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.054 | 10.054 | 10.054 | 0.0 | 98.19 Neigh | 0.0051641 | 0.0051641 | 0.0051641 | 0.0 | 0.05 Comm | 0.045807 | 0.045807 | 0.045807 | 0.0 | 0.45 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.01 Other | | 0.1335 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146301 ave 146301 max 146301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146301 Ave neighs/atom = 1261.22 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123156 -3.0369942 -3.0369942 0.8599226 -0.24949954 0.020412635 2.8088547 -3.0369942 0 123200 -3.0369982 -3.0369982 -0.034409578 -0.038376043 -0.046878829 -0.017973863 -3.0369982 0 123300 -3.0369983 -3.0369983 -0.0056619745 -0.0020728207 -0.0019954845 -0.012917618 -3.0369983 0 123400 -3.0369983 -3.0369983 -0.00069479812 -0.00022779773 0.00072343707 -0.0025800337 -3.0369983 0 123500 -3.0369983 -3.0369983 -1.6790785e-06 4.1828665e-06 3.6183024e-06 -1.2838404e-05 -3.0369983 0 123511 -3.0369983 -3.0369983 -1.0819428e-08 -6.5203624e-06 7.1515708e-06 -6.6366676e-07 -3.0369983 0 Loop time of 10.7423 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 = -3.0369941748 -3.03699834535 -3.03699834535 Force two-norm initial, final = 0.00402952 2.29192e-08 Force max component initial, final = 0.0038632 9.83665e-09 Final line search alpha, max atom move = 0.5 4.91832e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.485 | 10.485 | 10.485 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10843 | 0.10843 | 0.10843 | 0.0 | 1.01 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.01 Other | | 0.1481 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146330 ave 146330 max 146330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146330 Ave neighs/atom = 1261.47 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 : 123511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123511 -3.0369982 -3.0369982 0.0047760586 0.012519224 -0.0035126475 0.0053215989 -3.0369982 0 123600 -3.0369991 -3.0369991 0.034392798 0.014855638 0.0565746 0.031748157 -3.0369991 0 123700 -3.0369992 -3.0369992 -0.015073376 0.070494354 -0.032000207 -0.083714276 -3.0369992 0 123800 -3.0369992 -3.0369992 -0.0056740628 -0.0049360162 0.0074678216 -0.019553994 -3.0369992 0 123866 -3.0369992 -3.0369992 -3.5593918e-08 -2.8962336e-06 2.681429e-06 1.0802278e-07 -3.0369992 0 Loop time of 9.54524 on 1 procs for 355 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 = -3.03699817356 -3.03699916923 -3.03699916923 Force two-norm initial, final = 0.000526085 2.46596e-07 Force max component initial, final = 0.000186129 5.69312e-08 Final line search alpha, max atom move = 0.5 2.84656e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3714 | 9.3714 | 9.3714 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044471 | 0.044471 | 0.044471 | 0.0 | 0.47 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.01 Other | | 0.1286 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146297 ave 146297 max 146297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146297 Ave neighs/atom = 1261.18 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 : 123866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123866 -3.0372043 -3.0372043 -0.83818709 0.24850574 -0.036064497 -2.7270025 -3.0372043 0 123900 -3.0372081 -3.0372081 0.30704216 0.31072208 0.53619387 0.074210534 -3.0372081 0 124000 -3.0372084 -3.0372084 0.046288393 -0.028574504 0.048606258 0.11883342 -3.0372084 0 124100 -3.0372084 -3.0372084 -0.0010989058 -0.00087398992 -0.0012399814 -0.0011827462 -3.0372084 0 124200 -3.0372084 -3.0372084 4.5417725e-05 4.9652554e-05 2.7469476e-05 5.9131144e-05 -3.0372084 0 124221 -3.0372084 -3.0372084 -1.1228446e-08 1.0254614e-06 -1.5297793e-06 4.7063257e-07 -3.0372084 0 Loop time of 8.51611 on 1 procs for 355 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 = -3.03720427752 -3.03720838263 -3.03720838263 Force two-norm initial, final = 0.00391119 1.73091e-08 Force max component initial, final = 0.00375089 3.10979e-09 Final line search alpha, max atom move = 0.5 1.5549e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2856 | 8.2856 | 8.2856 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072176 | 0.072176 | 0.072176 | 0.0 | 0.85 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.01 Other | | 0.1576 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146293 ave 146293 max 146293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146293 Ave neighs/atom = 1261.15 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 : 124221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124221 -3.0376159 -3.0376159 -1.6658399 0.47501819 -0.063599399 -5.4089385 -3.0376159 0 124300 -3.0376287 -3.0376287 0.45597231 0.35900947 0.42588034 0.58302711 -3.0376287 0 124400 -3.0376292 -3.0376292 0.10395132 0.099754159 0.11220418 0.099895621 -3.0376292 0 124500 -3.0376293 -3.0376293 0.037553376 0.043473508 0.04840748 0.020779139 -3.0376293 0 124600 -3.0376293 -3.0376293 -0.028457655 -0.00039442748 -0.043277357 -0.041701181 -3.0376293 0 124700 -3.0376293 -3.0376293 -0.0073606855 -0.0080480161 -0.013114216 -0.00091982427 -3.0376293 0 124800 -3.0376293 -3.0376293 0.00049868687 0.0023076586 -0.0021214561 0.0013098582 -3.0376293 0 124897 -3.0376293 -3.0376293 6.7609659e-05 -0.00012675734 0.00014048938 0.00018909694 -3.0376293 0 Loop time of 16.5238 on 1 procs for 676 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03761585344 -3.03762928188 -3.03762928188 Force two-norm initial, final = 0.00770437 3.91114e-07 Force max component initial, final = 0.00743926 2.60076e-07 Final line search alpha, max atom move = 1 2.60076e-07 Iterations, force evaluations = 676 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.121 | 16.121 | 16.121 | 0.0 | 97.56 Neigh | 0.0042391 | 0.0042391 | 0.0042391 | 0.0 | 0.03 Comm | 0.11117 | 0.11117 | 0.11117 | 0.0 | 0.67 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.01 Other | | 0.2864 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146304 ave 146304 max 146304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146304 Ave neighs/atom = 1261.24 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124897 -3.0382397 -3.0382397 -2.4692545 0.6800263 -0.071256074 -8.0165337 -3.0382397 0 124900 -3.0382437 -3.0382437 2.4782201 -2.3033388 0.011768479 9.7262306 -3.0382437 0 125000 -3.0382682 -3.0382682 -0.066924655 0.26478539 -0.43587434 -0.029685014 -3.0382682 0 125100 -3.0382686 -3.0382686 0.07036286 0.067444187 0.16296961 -0.019325219 -3.0382686 0 125200 -3.0382686 -3.0382686 -0.021323291 -0.041651546 -0.0056857259 -0.016632601 -3.0382686 0 125300 -3.0382686 -3.0382686 -0.020893755 -0.008188502 -0.033918775 -0.020573988 -3.0382686 0 125400 -3.0382686 -3.0382686 -0.0015046865 -0.0031422616 -0.0030708538 0.0016990558 -3.0382686 0 125500 -3.0382686 -3.0382686 9.3828611e-07 -3.367212e-05 1.2627637e-05 2.3859341e-05 -3.0382686 0 125600 -3.0382686 -3.0382686 -1.1199388e-06 -4.0039022e-07 -1.2746555e-06 -1.6847707e-06 -3.0382686 0 125603 -3.0382686 -3.0382686 -1.7252934e-09 -7.4150032e-09 -2.6274641e-09 4.866587e-09 -3.0382686 0 Loop time of 17.4856 on 1 procs for 706 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03823967176 -3.03826864263 -3.03826864263 Force two-norm initial, final = 0.0114042 9.68386e-10 Force max component initial, final = 0.0110241 2.07194e-10 Final line search alpha, max atom move = 0.5 1.03597e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.111 | 17.111 | 17.111 | 0.0 | 97.86 Neigh | 0.006001 | 0.006001 | 0.006001 | 0.0 | 0.03 Comm | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.69 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.01 Other | | 0.2455 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146564 ave 146564 max 146564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146564 Ave neighs/atom = 1263.48 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125603 -3.0390852 -3.0390852 -3.2983886 0.80222553 -0.098031875 -10.599359 -3.0390852 0 125700 -3.0391351 -3.0391351 -0.19889814 -0.14028173 -0.091857747 -0.36455496 -3.0391351 0 125800 -3.0391361 -3.0391361 -0.057029684 -0.1172065 -0.074426934 0.020544387 -3.0391361 0 125900 -3.0391361 -3.0391361 0.029598599 -0.020690964 0.00059202645 0.10889473 -3.0391361 0 126000 -3.0391362 -3.0391362 0.0011902862 0.0013202276 0.0011675892 0.0010830419 -3.0391362 0 126100 -3.0391362 -3.0391362 0.000796118 -0.00038059899 0.00038070715 0.0023882459 -3.0391362 0 126200 -3.0391362 -3.0391362 -6.9054678e-05 -0.00014189477 -4.6134868e-05 -1.91344e-05 -3.0391362 0 126300 -3.0391362 -3.0391362 -6.0750718e-07 -8.8996596e-07 1.0719682e-06 -2.0045237e-06 -3.0391362 0 126337 -3.0391362 -3.0391362 -1.4879908e-07 8.0240978e-07 -4.7043295e-07 -7.7837408e-07 -3.0391362 0 Loop time of 17.7094 on 1 procs for 734 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 = -3.03908519625 -3.039136168 -3.039136168 Force two-norm initial, final = 0.0150633 1.89426e-09 Force max component initial, final = 0.0145728 1.10288e-09 Final line search alpha, max atom move = 0.5 5.51438e-10 Iterations, force evaluations = 734 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.332 | 17.332 | 17.332 | 0.0 | 97.87 Neigh | 0.00578 | 0.00578 | 0.00578 | 0.0 | 0.03 Comm | 0.11946 | 0.11946 | 0.11946 | 0.0 | 0.67 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.01 Other | | 0.2509 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146664 ave 146664 max 146664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146664 Ave neighs/atom = 1264.34 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 : 126337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126337 -3.0401643 -3.0401643 -4.1121873 0.89760853 -0.09867867 -13.135492 -3.0401643 0 126400 -3.0402409 -3.0402409 0.092006345 1.1884904 -0.076703249 -0.83576808 -3.0402409 0 126500 -3.0402437 -3.0402437 0.033338558 0.084096192 -0.097231705 0.11315119 -3.0402437 0 126600 -3.0402438 -3.0402438 0.0078923078 0.033536892 -0.004554077 -0.0053058915 -3.0402438 0 126700 -3.0402438 -3.0402438 -0.0018652349 -0.0023158802 -0.0021860187 -0.0010938057 -3.0402438 0 126800 -3.0402438 -3.0402438 -0.00073887161 -0.0018281152 -0.00088148896 0.00049298933 -3.0402438 0 126900 -3.0402438 -3.0402438 -2.3001451e-05 -2.1753908e-05 -2.2972811e-05 -2.4277634e-05 -3.0402438 0 127000 -3.0402438 -3.0402438 -6.004548e-07 -2.3160114e-07 -3.5524992e-07 -1.2145133e-06 -3.0402438 0 127100 -3.0402438 -3.0402438 3.4571565e-07 9.1399163e-07 -4.7300114e-08 1.7045545e-07 -3.0402438 0 127200 -3.0402438 -3.0402438 -4.815021e-08 1.4737408e-07 -3.406182e-07 4.8793487e-08 -3.0402438 0 127300 -3.0402438 -3.0402438 2.2704415e-09 4.3367978e-09 5.2396328e-09 -2.7651061e-09 -3.0402438 0 127395 -3.0402438 -3.0402438 -1.2889341e-09 -1.0904756e-09 -1.5149045e-09 -1.2614222e-09 -3.0402438 0 Loop time of 26.5894 on 1 procs for 1058 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04016426897 -3.04024379965 -3.04024379965 Force two-norm initial, final = 0.0186573 3.26902e-12 Force max component initial, final = 0.0180546 2.08156e-12 Final line search alpha, max atom move = 0.5 1.04078e-12 Iterations, force evaluations = 1058 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.983 | 25.983 | 25.983 | 0.0 | 97.72 Neigh | 0.0046289 | 0.0046289 | 0.0046289 | 0.0 | 0.02 Comm | 0.17418 | 0.17418 | 0.17418 | 0.0 | 0.66 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.001703 | 0.001703 | 0.001703 | 0.0 | 0.01 Other | | 0.4255 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146751 ave 146751 max 146751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146751 Ave neighs/atom = 1265.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127395 -3.0414897 -3.0414897 -4.9405744 0.90482782 -0.093970369 -15.632581 -3.0414897 0 127400 -3.041566 -3.041566 0.46007061 -0.060685278 2.8284165 -1.3875194 -3.041566 0 127500 -3.041604 -3.041604 -0.27308871 0.10357818 -0.62165327 -0.30119105 -3.041604 0 127600 -3.0416042 -3.0416042 0.037413442 0.055484683 0.022112033 0.034643609 -3.0416042 0 127700 -3.0416042 -3.0416042 -0.00089158809 0.0015572687 -0.0043139685 8.1935539e-05 -3.0416042 0 127753 -3.0416042 -3.0416042 -2.5925743e-05 0.00020335744 -7.4892632e-05 -0.00020624204 -3.0416042 0 Loop time of 9.71415 on 1 procs for 358 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04148966522 -3.0416042423 -3.0416042423 Force two-norm initial, final = 0.0221904 4.32862e-07 Force max component initial, final = 0.0214792 2.83377e-07 Final line search alpha, max atom move = 1 2.83377e-07 Iterations, force evaluations = 358 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4935 | 9.4935 | 9.4935 | 0.0 | 97.73 Neigh | 0.0049841 | 0.0049841 | 0.0049841 | 0.0 | 0.05 Comm | 0.063536 | 0.063536 | 0.063536 | 0.0 | 0.65 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.01 Other | | 0.1512 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146783 ave 146783 max 146783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146783 Ave neighs/atom = 1265.37 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 : 127753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127753 -3.0430722 -3.0430722 -5.7613866 0.80732078 -0.063520551 -18.02796 -3.0430722 0 127800 -3.0432247 -3.0432247 -0.094895034 -0.14373004 -0.36591036 0.2249553 -3.0432247 0 127900 -3.0432276 -3.0432276 -0.054930947 -0.023905215 -0.13457335 -0.0063142765 -3.0432276 0 128000 -3.0432277 -3.0432277 -0.081465244 -0.10583963 -0.045311084 -0.093245012 -3.0432277 0 128100 -3.0432277 -3.0432277 -0.0020202967 -0.0038455456 0.0012074097 -0.0034227542 -3.0432277 0 128200 -3.0432277 -3.0432277 -2.9868334e-05 -5.0703341e-05 -8.2178538e-05 4.3276878e-05 -3.0432277 0 128206 -3.0432277 -3.0432277 3.9404161e-05 9.4786963e-05 -1.4905286e-06 2.4916049e-05 -3.0432277 0 Loop time of 11.9782 on 1 procs for 453 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04307218764 -3.0432277165 -3.0432277165 Force two-norm initial, final = 0.0255772 1.83105e-07 Force max component initial, final = 0.0247601 1.30112e-07 Final line search alpha, max atom move = 0.5 6.50559e-08 Iterations, force evaluations = 453 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.702 | 11.702 | 11.702 | 0.0 | 97.70 Neigh | 0.010405 | 0.010405 | 0.010405 | 0.0 | 0.09 Comm | 0.088492 | 0.088492 | 0.088492 | 0.0 | 0.74 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.01 Other | | 0.1759 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146693 ave 146693 max 146693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146693 Ave neighs/atom = 1264.59 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 : 128206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128206 -3.0449172 -3.0449172 -6.5757506 0.5373857 0.005307543 -20.269945 -3.0449172 0 128300 -3.0451114 -3.0451114 -0.48871816 -0.45478809 -1.3790793 0.36771286 -3.0451114 0 128400 -3.0451173 -3.0451173 0.17988756 0.25066499 -0.010040992 0.29903867 -3.0451173 0 128500 -3.0451177 -3.0451177 -0.0024950713 0.050712522 -0.034190511 -0.024007225 -3.0451177 0 128600 -3.0451177 -3.0451177 -0.040512852 -0.0436768 -0.0067313401 -0.071130417 -3.0451177 0 128700 -3.0451178 -3.0451178 -0.036997277 -0.050282956 -0.058296799 -0.0024120754 -3.0451178 0 128800 -3.0451178 -3.0451178 0.00022135333 -0.00052144712 -1.7958198e-05 0.0012034653 -3.0451178 0 128900 -3.0451178 -3.0451178 0.00047741451 0.00045030223 0.00070075383 0.00028118746 -3.0451178 0 128917 -3.0451178 -3.0451178 7.9739946e-09 -5.8824363e-07 6.3803403e-08 5.4836221e-07 -3.0451178 0 Loop time of 18.5787 on 1 procs for 711 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0449172473 -3.04511775539 -3.04511775539 Force two-norm initial, final = 0.0287436 6.74372e-08 Force max component initial, final = 0.0278258 1.51964e-08 Final line search alpha, max atom move = 0.5 7.59818e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.214 | 18.214 | 18.214 | 0.0 | 98.04 Neigh | 0.008503 | 0.008503 | 0.008503 | 0.0 | 0.05 Comm | 0.086692 | 0.086692 | 0.086692 | 0.0 | 0.47 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.01 Other | | 0.2676 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146817 ave 146817 max 146817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146817 Ave neighs/atom = 1265.66 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 : 128917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128917 -3.0470161 -3.0470161 -7.295022 0.15063455 0.13162646 -22.167327 -3.0470161 0 129000 -3.0472605 -3.0472605 0.12342877 -0.11193303 0.1148611 0.36735824 -3.0472605 0 129100 -3.0472611 -3.0472611 0.0055006118 -0.0071678512 -0.011298255 0.034967942 -3.0472611 0 129200 -3.0472611 -3.0472611 0.0024172949 0.017207549 -0.013297833 0.0033421686 -3.0472611 0 129300 -3.0472611 -3.0472611 0.00027440543 0.00022312654 0.0010993111 -0.00049922137 -3.0472611 0 129316 -3.0472611 -3.0472611 8.3266283e-05 9.1709472e-05 -3.4966196e-05 0.00019305557 -3.0472611 0 Loop time of 10.4609 on 1 procs for 399 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04701609816 -3.04726107492 -3.04726107492 Force two-norm initial, final = 0.0314322 4.93947e-07 Force max component initial, final = 0.0304139 2.64884e-07 Final line search alpha, max atom move = 0.5 1.32442e-07 Iterations, force evaluations = 399 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.196 | 10.196 | 10.196 | 0.0 | 97.47 Neigh | 0.053349 | 0.053349 | 0.053349 | 0.0 | 0.51 Comm | 0.051969 | 0.051969 | 0.051969 | 0.0 | 0.50 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.01 Other | | 0.1586 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146956 ave 146956 max 146956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146956 Ave neighs/atom = 1266.86 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 : 129316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129316 -3.0493319 -3.0493319 -7.831409 -0.45383048 0.38565091 -23.426048 -3.0493319 0 129400 -3.0496052 -3.0496052 -1.4086219 -1.6506955 -1.2295683 -1.3456019 -3.0496052 0 129500 -3.0496118 -3.0496118 -0.17274937 -0.037186568 -0.19323894 -0.2878226 -3.0496118 0 129600 -3.0496122 -3.0496122 0.052563687 0.068659728 0.031506066 0.057525268 -3.0496122 0 129700 -3.0496123 -3.0496123 0.012478385 0.021540687 0.030585924 -0.014691456 -3.0496123 0 129800 -3.0496123 -3.0496123 0.0080122944 0.013900853 0.014896053 -0.0047600221 -3.0496123 0 129900 -3.0496123 -3.0496123 0.007592607 0.013064043 0.010969629 -0.0012558506 -3.0496123 0 130000 -3.0496123 -3.0496123 0.0020348333 0.0030902735 0.0025374139 0.00047681264 -3.0496123 0 130100 -3.0496123 -3.0496123 1.9826053e-05 -0.00017598809 0.00019172251 4.3743745e-05 -3.0496123 0 130200 -3.0496123 -3.0496123 0.00033222159 0.00026401745 8.5400818e-05 0.00064724649 -3.0496123 0 130300 -3.0496123 -3.0496123 -9.7240444e-05 -6.8028576e-05 -0.00018761983 -3.6072926e-05 -3.0496123 0 130373 -3.0496123 -3.0496123 -8.0401672e-10 -7.1138635e-09 7.67596e-09 -2.9741466e-09 -3.0496123 0 Loop time of 26.6599 on 1 procs for 1057 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04933185076 -3.04961227013 -3.04961227013 Force two-norm initial, final = 0.033241 4.99718e-10 Force max component initial, final = 0.032122 1.40745e-10 Final line search alpha, max atom move = 0.5 7.03723e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.989 | 25.989 | 25.989 | 0.0 | 97.48 Neigh | 0.018379 | 0.018379 | 0.018379 | 0.0 | 0.07 Comm | 0.22022 | 0.22022 | 0.22022 | 0.0 | 0.83 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0020518 | 0.0020518 | 0.0020518 | 0.0 | 0.01 Other | | 0.4302 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147137 ave 147137 max 147137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147137 Ave neighs/atom = 1268.42 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 : 130373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130373 -3.0517789 -3.0517789 -8.1069609 -1.3092805 0.77088651 -23.782489 -3.0517789 0 130400 -3.0520184 -3.0520184 0.34771515 -0.15842092 1.4970552 -0.29548887 -3.0520184 0 130500 -3.0520721 -3.0520721 -0.023865327 -0.19058376 0.12342398 -0.0044362036 -3.0520721 0 130600 -3.0520732 -3.0520732 0.005920957 0.0038247683 -0.0062011808 0.020139283 -3.0520732 0 130700 -3.0520732 -3.0520732 0.00092470681 0.0048027452 -0.0020080597 -2.0565047e-05 -3.0520732 0 130800 -3.0520732 -3.0520732 -0.00037743694 -0.00031734886 -0.00036122738 -0.00045373456 -3.0520732 0 130900 -3.0520732 -3.0520732 6.9667931e-06 1.0876344e-07 1.8597951e-06 1.8931821e-05 -3.0520732 0 131000 -3.0520732 -3.0520732 1.0481211e-07 1.7874947e-07 1.6125158e-07 -2.5564713e-08 -3.0520732 0 131100 -3.0520732 -3.0520732 -5.1460976e-08 -1.4179006e-07 7.2974198e-08 -8.5567067e-08 -3.0520732 0 131200 -3.0520732 -3.0520732 -2.2271059e-09 2.3312532e-09 -7.7179599e-09 -1.2946109e-09 -3.0520732 0 131209 -3.0520732 -3.0520732 8.8741282e-11 1.4646399e-09 -6.4366382e-10 -5.5475224e-10 -3.0520732 0 Loop time of 20.688 on 1 procs for 836 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05177887082 -3.05207320266 -3.05207320266 Force two-norm initial, final = 0.0338135 3.18341e-12 Force max component initial, final = 0.0325908 2.00565e-12 Final line search alpha, max atom move = 1 2.00565e-12 Iterations, force evaluations = 836 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.11 | 20.11 | 20.11 | 0.0 | 97.21 Neigh | 0.041445 | 0.041445 | 0.041445 | 0.0 | 0.20 Comm | 0.15354 | 0.15354 | 0.15354 | 0.0 | 0.74 Output | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.00 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.01 Other | | 0.3805 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147157 ave 147157 max 147157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147157 Ave neighs/atom = 1268.59 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 : 131209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131209 -3.0542006 -3.0542006 -7.8494244 -2.3379238 1.4058953 -22.616245 -3.0542006 0 131300 -3.0544639 -3.0544639 -0.6623423 -0.82642336 -1.8696751 0.70907158 -3.0544639 0 131400 -3.0544703 -3.0544703 -0.094080516 -0.27962547 -0.086657419 0.08404134 -3.0544703 0 131500 -3.0544713 -3.0544713 -0.078741299 -0.29306237 0.019581476 0.037256994 -3.0544713 0 131600 -3.0544716 -3.0544716 -0.029457271 -0.019911282 -0.011251059 -0.057209473 -3.0544716 0 131700 -3.0544717 -3.0544717 0.018057549 0.022965142 0.021116343 0.010091162 -3.0544717 0 131800 -3.0544717 -3.0544717 0.0081525082 0.0085758792 0.011500318 0.0043813278 -3.0544717 0 131900 -3.0544717 -3.0544717 0.000296794 0.00047181838 0.00046381644 -4.5252829e-05 -3.0544717 0 132000 -3.0544717 -3.0544717 0.00031740381 0.00057490749 -0.00010827834 0.00048558227 -3.0544717 0 132100 -3.0544717 -3.0544717 -4.5857322e-06 1.4793408e-05 -9.4692731e-06 -1.9081332e-05 -3.0544717 0 132200 -3.0544717 -3.0544717 -1.1876883e-05 -1.7241552e-05 -5.6129916e-06 -1.2776105e-05 -3.0544717 0 132243 -3.0544717 -3.0544717 1.7938172e-06 2.9442838e-06 -1.330692e-06 3.7678597e-06 -3.0544717 0 Loop time of 28.1765 on 1 procs for 1034 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05420055832 -3.05447165602 -3.05447165602 Force two-norm initial, final = 0.0323315 7.286e-09 Force max component initial, final = 0.0309738 5.16076e-09 Final line search alpha, max atom move = 1 5.16076e-09 Iterations, force evaluations = 1034 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.467 | 27.467 | 27.467 | 0.0 | 97.48 Neigh | 0.022026 | 0.022026 | 0.022026 | 0.0 | 0.08 Comm | 0.19661 | 0.19661 | 0.19661 | 0.0 | 0.70 Output | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.00 Modify | 0.0020204 | 0.0020204 | 0.0020204 | 0.0 | 0.01 Other | | 0.4887 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147242 ave 147242 max 147242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147242 Ave neighs/atom = 1269.33 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 : 132243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132243 -3.0563568 -3.0563568 -6.8983842 -3.5347217 2.2868311 -19.447262 -3.0563568 0 132300 -3.0565408 -3.0565408 -0.96264074 -1.2104001 -1.6756863 -0.0018358042 -3.0565408 0 132400 -3.056556 -3.056556 -0.25585245 -0.16099438 0.2562787 -0.86284167 -3.056556 0 132500 -3.0565596 -3.0565596 -0.27914708 -0.3743973 -0.44287945 -0.020164478 -3.0565596 0 132600 -3.0565609 -3.0565609 0.0029509089 0.0072583553 -0.079211704 0.080806076 -3.0565609 0 132700 -3.0565611 -3.0565611 0.060595393 0.045642586 0.057348011 0.078795583 -3.0565611 0 132800 -3.0565611 -3.0565611 -0.025743451 -0.04371268 0.015060819 -0.048578492 -3.0565611 0 132900 -3.0565612 -3.0565612 0.0061971579 0.01300168 -0.0022961898 0.0078859839 -3.0565612 0 133000 -3.0565612 -3.0565612 0.00059100805 0.00066677701 0.00055022738 0.00055601977 -3.0565612 0 133049 -3.0565612 -3.0565612 0.00026872474 9.3657068e-05 0.00023696161 0.00047555554 -3.0565612 0 Loop time of 20.965 on 1 procs for 806 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0563568027 -3.05656115276 -3.05656115276 Force two-norm initial, final = 0.0282371 7.43555e-07 Force max component initial, final = 0.0266188 6.50997e-07 Final line search alpha, max atom move = 1 6.50997e-07 Iterations, force evaluations = 806 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.434 | 20.434 | 20.434 | 0.0 | 97.47 Neigh | 0.017513 | 0.017513 | 0.017513 | 0.0 | 0.08 Comm | 0.17668 | 0.17668 | 0.17668 | 0.0 | 0.84 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0016041 | 0.0016041 | 0.0016041 | 0.0 | 0.01 Other | | 0.3347 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147330 ave 147330 max 147330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147330 Ave neighs/atom = 1270.09 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133049 -3.0579604 -3.0579604 -5.0839961 -4.6102916 3.4039744 -14.045671 -3.0579604 0 133100 -3.0580701 -3.0580701 -0.45286631 -0.22301925 -0.37376871 -0.76181097 -3.0580701 0 133200 -3.058072 -3.058072 0.049404544 -0.10189948 0.24440377 0.0057093479 -3.058072 0 133300 -3.0580723 -3.0580723 0.024239505 0.079100042 -0.0015558783 -0.0048256482 -3.0580723 0 133400 -3.0580725 -3.0580725 -0.024825507 -0.042749386 -0.0068647971 -0.024862338 -3.0580725 0 133500 -3.0580725 -3.0580725 -0.0095092494 -0.004396712 -0.0033544128 -0.020776623 -3.0580725 0 133600 -3.0580725 -3.0580725 0.0016310751 0.0017785755 0.0018353443 0.0012793056 -3.0580725 0 133700 -3.0580725 -3.0580725 -1.8591535e-06 -1.9901477e-05 -2.356258e-05 3.7886596e-05 -3.0580725 0 133755 -3.0580725 -3.0580725 3.2812962e-10 6.1717832e-07 -7.2062302e-07 1.0442909e-07 -3.0580725 0 Loop time of 17.5544 on 1 procs for 706 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05796040715 -3.05807247799 -3.05807247799 Force two-norm initial, final = 0.0214956 5.68982e-09 Force max component initial, final = 0.0192163 1.34826e-09 Final line search alpha, max atom move = 0.5 6.7413e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.097 | 17.097 | 17.097 | 0.0 | 97.39 Neigh | 0.014721 | 0.014721 | 0.014721 | 0.0 | 0.08 Comm | 0.12375 | 0.12375 | 0.12375 | 0.0 | 0.70 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0014806 | 0.0014806 | 0.0014806 | 0.0 | 0.01 Other | | 0.3171 | | | 1.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147294 ave 147294 max 147294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147294 Ave neighs/atom = 1269.78 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 : 133755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133755 -3.0587844 -3.0587844 -2.5809263 -5.3401218 4.576298 -6.978955 -3.0587844 0 133800 -3.0588189 -3.0588189 0.34083045 0.031107924 1.4095498 -0.41816638 -3.0588189 0 133900 -3.0588206 -3.0588206 0.046383816 0.047321921 0.17193758 -0.080108057 -3.0588206 0 134000 -3.0588209 -3.0588209 0.025070538 0.041510889 0.05378608 -0.020085356 -3.0588209 0 134100 -3.0588209 -3.0588209 0.0006115824 0.00100646 0.00097977091 -0.00015148373 -3.0588209 0 134116 -3.0588209 -3.0588209 7.9906329e-06 1.3619831e-05 2.4678127e-06 7.8842551e-06 -3.0588209 0 Loop time of 9.02529 on 1 procs for 361 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05878435323 -3.0588208762 -3.0588208762 Force two-norm initial, final = 0.0139239 3.18564e-07 Force max component initial, final = 0.00954505 6.21398e-08 Final line search alpha, max atom move = 0.5 3.10699e-08 Iterations, force evaluations = 361 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8215 | 8.8215 | 8.8215 | 0.0 | 97.74 Neigh | 0.0083828 | 0.0083828 | 0.0083828 | 0.0 | 0.09 Comm | 0.052989 | 0.052989 | 0.052989 | 0.0 | 0.59 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.01 Other | | 0.1416 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134116 -3.058792 -3.058792 0.083844106 -5.5788318 5.4832532 0.3471109 -3.058792 0 134200 -3.0588014 -3.0588014 0.063092679 0.0014321356 0.17144995 0.016395949 -3.0588014 0 134300 -3.0588016 -3.0588016 0.025218866 -0.046970518 0.075837766 0.046789349 -3.0588016 0 134400 -3.0588017 -3.0588017 -0.068811808 -0.081596694 -0.042559299 -0.082279431 -3.0588017 0 134500 -3.0588017 -3.0588017 0.0033069766 0.0054691564 0.0088278302 -0.0043760569 -3.0588017 0 134600 -3.0588017 -3.0588017 0.00089574504 0.0037629704 0.0020248423 -0.0031005775 -3.0588017 0 134700 -3.0588017 -3.0588017 1.4311743e-05 6.6773688e-05 6.5538135e-05 -8.9376594e-05 -3.0588017 0 134800 -3.0588017 -3.0588017 2.3442596e-06 1.6121851e-05 2.827023e-05 -3.7359303e-05 -3.0588017 0 134822 -3.0588017 -3.0588017 4.3078881e-09 1.8091869e-07 -1.5227313e-07 -1.5721898e-08 -3.0588017 0 Loop time of 16.9631 on 1 procs for 706 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05879204296 -3.05880171298 -3.05880171298 Force two-norm initial, final = 0.0108227 4.15229e-09 Force max component initial, final = 0.00762892 1.05645e-09 Final line search alpha, max atom move = 0.5 5.28226e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.539 | 16.539 | 16.539 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11066 | 0.11066 | 0.11066 | 0.0 | 0.65 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0013623 | 0.0013623 | 0.0013623 | 0.0 | 0.01 Other | | 0.3116 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147282 ave 147282 max 147282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147282 Ave neighs/atom = 1269.67 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 : 134822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134822 -3.0579943 -3.0579943 2.8946435 0.53530835 0.30388198 7.8447402 -3.0579943 0 134900 -3.0580235 -3.0580235 0.069605614 -0.042237747 0.12187433 0.12918026 -3.0580235 0 135000 -3.0580239 -3.0580239 -0.070139688 -0.10439464 -0.03194418 -0.074080249 -3.0580239 0 135100 -3.0580239 -3.0580239 0.050333627 0.026721263 0.079703941 0.044575676 -3.0580239 0 135200 -3.0580239 -3.0580239 -0.0030670067 -0.0010910695 -0.001883527 -0.0062264236 -3.0580239 0 135300 -3.0580239 -3.0580239 0.00267439 0.0038929359 0.0056484901 -0.0015182559 -3.0580239 0 135400 -3.0580239 -3.0580239 0.00030738171 -0.0019660159 0.00010179037 0.0027863707 -3.0580239 0 135500 -3.0580239 -3.0580239 -0.00028190948 9.9670505e-05 -0.00036402427 -0.00058137469 -3.0580239 0 135528 -3.0580239 -3.0580239 -4.1226605e-07 5.4649933e-06 -4.8661498e-06 -1.8356416e-06 -3.0580239 0 Loop time of 17.6432 on 1 procs for 706 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05799430733 -3.05802391691 -3.05802391691 Force two-norm initial, final = 0.0112025 2.54282e-07 Force max component initial, final = 0.0107275 5.96735e-08 Final line search alpha, max atom move = 0.5 2.98368e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.636 | 16.636 | 16.636 | 0.0 | 94.29 Neigh | 0.023343 | 0.023343 | 0.023343 | 0.0 | 0.13 Comm | 0.22049 | 0.22049 | 0.22049 | 0.0 | 1.25 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.040123 | 0.040123 | 0.040123 | 0.0 | 0.23 Other | | 0.7224 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147310 ave 147310 max 147310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147310 Ave neighs/atom = 1269.91 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 : 135528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135528 -3.0572289 -3.0572289 2.8185415 -4.921967 5.4769134 7.9006782 -3.0572289 0 135600 -3.0572615 -3.0572615 -0.25480831 -0.47324532 0.16506902 -0.45624862 -3.0572615 0 135700 -3.0572619 -3.0572619 0.027549276 -0.020474375 0.071910221 0.031211982 -3.0572619 0 135800 -3.057262 -3.057262 0.036912678 -0.022611459 0.042615418 0.090734075 -3.057262 0 135900 -3.057262 -3.057262 2.5510795e-05 0.00091866485 -0.00058416184 -0.00025797063 -3.057262 0 136000 -3.057262 -3.057262 0.002160964 0.0071329878 -0.0022276961 0.0015776004 -3.057262 0 136100 -3.057262 -3.057262 -0.00051266024 0.0015852234 -0.0028169748 -0.00030622935 -3.057262 0 136181 -3.057262 -3.057262 0.00015662516 0.00068774721 -0.00013881242 -7.9059324e-05 -3.057262 0 Loop time of 15.4561 on 1 procs for 653 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05722893733 -3.0572620245 -3.0572620245 Force two-norm initial, final = 0.0151225 9.82041e-07 Force max component initial, final = 0.0108058 9.41002e-07 Final line search alpha, max atom move = 1 9.41002e-07 Iterations, force evaluations = 653 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.135 | 15.135 | 15.135 | 0.0 | 97.92 Neigh | 0.0057621 | 0.0057621 | 0.0057621 | 0.0 | 0.04 Comm | 0.086376 | 0.086376 | 0.086376 | 0.0 | 0.56 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.01 Other | | 0.2275 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147182 ave 147182 max 147182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147182 Ave neighs/atom = 1268.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136181 -3.0561532 -3.0561532 3.9931292 -4.3468382 5.2722768 11.053949 -3.0561532 0 136200 -3.0562026 -3.0562026 0.7120355 -0.058773293 1.3844858 0.81039395 -3.0562026 0 136300 -3.0562097 -3.0562097 0.019099239 -0.054383494 -0.08804441 0.19972562 -3.0562097 0 136400 -3.0562097 -3.0562097 -0.018677995 -0.031636907 -0.024880838 0.00048375935 -3.0562097 0 136500 -3.0562097 -3.0562097 -0.0032597953 0.00077369476 0.0049199469 -0.015473028 -3.0562097 0 136600 -3.0562097 -3.0562097 0.00044893393 0.0011351853 6.1737777e-05 0.0001498787 -3.0562097 0 136700 -3.0562097 -3.0562097 -6.7548422e-05 -4.1578002e-05 -0.00013767726 -2.3390001e-05 -3.0562097 0 136800 -3.0562097 -3.0562097 2.6848764e-05 2.7867886e-05 2.0679524e-05 3.1998882e-05 -3.0562097 0 136864 -3.0562097 -3.0562097 4.1646352e-06 6.817642e-06 -1.1810057e-05 1.7486321e-05 -3.0562097 0 Loop time of 17.3097 on 1 procs for 683 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05615322839 -3.05620972733 -3.05620972733 Force two-norm initial, final = 0.0182924 3.24396e-08 Force max component initial, final = 0.0151209 2.39185e-08 Final line search alpha, max atom move = 1 2.39185e-08 Iterations, force evaluations = 683 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.921 | 16.921 | 16.921 | 0.0 | 97.75 Neigh | 0.011387 | 0.011387 | 0.011387 | 0.0 | 0.07 Comm | 0.12703 | 0.12703 | 0.12703 | 0.0 | 0.73 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.01 Other | | 0.249 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147202 ave 147202 max 147202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147202 Ave neighs/atom = 1268.98 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 : 136864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136864 -3.0550224 -3.0550224 4.3266113 -3.6499272 4.6990402 11.930721 -3.0550224 0 136900 -3.0550829 -3.0550829 -0.021298001 0.12824038 0.209353 -0.40148738 -3.0550829 0 137000 -3.055086 -3.055086 0.017663541 0.046579793 -0.0018837406 0.0082945702 -3.055086 0 137100 -3.055086 -3.055086 0.01055487 0.00789054 0.015389329 0.0083847396 -3.055086 0 137200 -3.055086 -3.055086 0.004037761 0.0034343112 0.004819606 0.0038593659 -3.055086 0 137300 -3.055086 -3.055086 0.00048202747 9.2056961e-05 0.00040280057 0.00095122487 -3.055086 0 137400 -3.055086 -3.055086 -0.00011699242 -0.00010062101 -0.00011429536 -0.00013606088 -3.055086 0 137500 -3.055086 -3.055086 1.4543791e-05 2.3316769e-05 1.5478691e-05 4.8359127e-06 -3.055086 0 137570 -3.055086 -3.055086 4.0766259e-09 -6.9736582e-08 6.5770982e-08 1.6195478e-08 -3.055086 0 Loop time of 17.1441 on 1 procs for 706 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05502238786 -3.05508601917 -3.05508601917 Force two-norm initial, final = 0.0188131 1.7958e-09 Force max component initial, final = 0.016324 4.62412e-10 Final line search alpha, max atom move = 0.5 2.31206e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.766 | 16.766 | 16.766 | 0.0 | 97.80 Neigh | 0.014835 | 0.014835 | 0.014835 | 0.0 | 0.09 Comm | 0.09379 | 0.09379 | 0.09379 | 0.0 | 0.55 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.01 Other | | 0.2677 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147438 ave 147438 max 147438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147438 Ave neighs/atom = 1271.02 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 : 137570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137570 -3.0539884 -3.0539884 4.0373382 -2.9251349 3.9044414 11.132708 -3.0539884 0 137600 -3.0540404 -3.0540404 -0.78344283 -0.91507838 -0.40253308 -1.032717 -3.0540404 0 137700 -3.0540431 -3.0540431 -0.079223982 -0.23695267 -0.14015135 0.13943208 -3.0540431 0 137800 -3.0540434 -3.0540434 -0.072061283 -0.18279841 0.018956228 -0.052341664 -3.0540434 0 137900 -3.0540435 -3.0540435 -0.020813975 -0.052005064 -0.001831031 -0.0086058296 -3.0540435 0 138000 -3.0540435 -3.0540435 -0.0050539684 -0.0071969613 -0.0015233022 -0.0064416417 -3.0540435 0 138069 -3.0540435 -3.0540435 -1.1222694e-05 7.6430861e-05 -8.4917673e-05 -2.5181269e-05 -3.0540435 0 Loop time of 11.089 on 1 procs for 499 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05398837704 -3.05404348983 -3.05404348983 Force two-norm initial, final = 0.0171761 9.90487e-07 Force max component initial, final = 0.0152359 2.17303e-07 Final line search alpha, max atom move = 0.5 1.08651e-07 Iterations, force evaluations = 499 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 97.69 Neigh | 0.010393 | 0.010393 | 0.010393 | 0.0 | 0.09 Comm | 0.08672 | 0.08672 | 0.08672 | 0.0 | 0.78 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147366 ave 147366 max 147366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147366 Ave neighs/atom = 1270.4 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 : 138069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138069 -3.0531362 -3.0531362 3.3638048 -2.2236429 3.0198564 9.2952008 -3.0531362 0 138100 -3.0531731 -3.0531731 0.092349934 0.14108314 0.24217201 -0.10620535 -3.0531731 0 138200 -3.053175 -3.053175 0.048921947 -0.066635413 0.15512157 0.058279682 -3.053175 0 138300 -3.053175 -3.053175 0.021800716 0.0062346871 -0.026969814 0.086137276 -3.053175 0 138400 -3.0531751 -3.0531751 0.0064636227 0.020428513 0.00035058782 -0.0013882329 -3.0531751 0 138500 -3.0531751 -3.0531751 8.4832673e-05 0.00045469687 -0.00011900163 -8.1197224e-05 -3.0531751 0 138600 -3.0531751 -3.0531751 1.597626e-05 1.1712611e-05 2.091268e-05 1.5303489e-05 -3.0531751 0 138700 -3.0531751 -3.0531751 9.247142e-08 -1.1374285e-06 9.4583229e-07 4.6901049e-07 -3.0531751 0 138738 -3.0531751 -3.0531751 2.2680038e-08 4.6313388e-08 -3.1885247e-08 5.3611972e-08 -3.0531751 0 Loop time of 17.7218 on 1 procs for 669 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05313624455 -3.05317505755 -3.05317505755 Force two-norm initial, final = 0.014178 1.36102e-10 Force max component initial, final = 0.0127242 7.33872e-11 Final line search alpha, max atom move = 0.5 3.66936e-11 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.289 | 17.289 | 17.289 | 0.0 | 97.56 Neigh | 0.010209 | 0.010209 | 0.010209 | 0.0 | 0.06 Comm | 0.12833 | 0.12833 | 0.12833 | 0.0 | 0.72 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.01 Other | | 0.2928 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147530 ave 147530 max 147530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147530 Ave neighs/atom = 1271.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138738 -3.0525104 -3.0525104 2.4923282 -1.5414338 2.1313884 6.8870301 -3.0525104 0 138800 -3.0525319 -3.0525319 -0.09203476 -0.055023215 -0.036372886 -0.18470818 -3.0525319 0 138900 -3.0525323 -3.0525323 -0.024994911 0.0031722193 0.023940691 -0.10209764 -3.0525323 0 139000 -3.0525323 -3.0525323 -0.00011395516 1.8343737e-05 6.9838365e-05 -0.00043004757 -3.0525323 0 139100 -3.0525323 -3.0525323 0.00053759386 0.00044048931 0.00087444321 0.00029784906 -3.0525323 0 139154 -3.0525323 -3.0525323 2.188531e-05 1.3300002e-05 2.8686839e-05 2.3669088e-05 -3.0525323 0 Loop time of 10.0902 on 1 procs for 416 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0525103949 -3.05253227245 -3.05253227245 Force two-norm initial, final = 0.010439 8.31579e-08 Force max component initial, final = 0.00942957 3.92825e-08 Final line search alpha, max atom move = 0.5 1.96413e-08 Iterations, force evaluations = 416 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.888 | 9.888 | 9.888 | 0.0 | 98.00 Neigh | 0.0051968 | 0.0051968 | 0.0051968 | 0.0 | 0.05 Comm | 0.053439 | 0.053439 | 0.053439 | 0.0 | 0.53 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.01 Other | | 0.1427 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147510 ave 147510 max 147510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147510 Ave neighs/atom = 1271.64 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 : 139154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139154 -3.0521326 -3.0521326 1.5029632 -0.89717175 1.2490015 4.1570597 -3.0521326 0 139200 -3.0521409 -3.0521409 -0.11063628 -0.036849071 -0.13609657 -0.1589632 -3.0521409 0 139300 -3.0521413 -3.0521413 0.025072375 0.010994725 0.041518241 0.022704158 -3.0521413 0 139400 -3.0521414 -3.0521414 -0.0048010276 0.0059112448 -0.021142847 0.00082851906 -3.0521414 0 139500 -3.0521414 -3.0521414 -0.00014911579 -0.00027068168 4.1109237e-05 -0.00021777492 -3.0521414 0 139509 -3.0521414 -3.0521414 -9.9457427e-08 -9.372392e-07 2.4424018e-07 3.9462674e-07 -3.0521414 0 Loop time of 8.72513 on 1 procs for 355 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 = -3.05213255087 -3.05214137196 -3.05214137196 Force two-norm initial, final = 0.00629759 1.21323e-07 Force max component initial, final = 0.00569264 3.09353e-08 Final line search alpha, max atom move = 0.5 1.54677e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5165 | 8.5165 | 8.5165 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063042 | 0.063042 | 0.063042 | 0.0 | 0.72 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.01 Other | | 0.1448 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147626 ave 147626 max 147626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147626 Ave neighs/atom = 1272.64 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 : 139509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139509 -3.0520121 -3.0520121 0.50613682 -0.2754954 0.41427796 1.3796279 -3.0520121 0 139600 -3.052014 -3.052014 0.0090777614 -0.027269669 0.065883467 -0.011380514 -3.052014 0 139700 -3.052014 -3.052014 0.075493699 0.063734926 0.039071897 0.12367427 -3.052014 0 139800 -3.0520141 -3.0520141 -0.0029923981 0.0032845601 -0.011679976 -0.00058177856 -3.0520141 0 139868 -3.0520141 -3.0520141 -3.8528119e-05 4.4666017e-05 -0.00011339384 -4.685653e-05 -3.0520141 0 Loop time of 10.0114 on 1 procs for 359 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05201210128 -3.05201406632 -3.05201406632 Force two-norm initial, final = 0.00215716 3.65311e-07 Force max component initial, final = 0.00188943 1.55299e-07 Final line search alpha, max atom move = 0.5 7.76497e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.799 | 9.799 | 9.799 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079918 | 0.079918 | 0.079918 | 0.0 | 0.80 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.01 Other | | 0.1318 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147646 ave 147646 max 147646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147646 Ave neighs/atom = 1272.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139868 -3.0521515 -3.0521515 -0.51167211 0.3178651 -0.41494826 -1.4379332 -3.0521515 0 139900 -3.0521534 -3.0521534 -0.0133592 -0.011023311 0.086973307 -0.11602759 -3.0521534 0 140000 -3.0521536 -3.0521536 -0.00039527731 -0.0021238225 -0.00056198413 0.0014999748 -3.0521536 0 140100 -3.0521536 -3.0521536 -0.0016885844 -0.0014987279 -0.0026684192 -0.00089860588 -3.0521536 0 140200 -3.0521536 -3.0521536 -0.00049632828 0.0029458012 5.8715472e-05 -0.0044935015 -3.0521536 0 140274 -3.0521536 -3.0521536 0.00013170786 0.00037298541 -9.2560485e-05 0.00011469865 -3.0521536 0 Loop time of 11.6251 on 1 procs for 406 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05215149833 -3.05215357395 -3.05215357395 Force two-norm initial, final = 0.00224016 6.14817e-07 Force max component initial, final = 0.00196934 5.10806e-07 Final line search alpha, max atom move = 0.5 2.55403e-07 Iterations, force evaluations = 406 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.407 | 11.407 | 11.407 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048251 | 0.048251 | 0.048251 | 0.0 | 0.42 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.025219 | 0.025219 | 0.025219 | 0.0 | 0.22 Other | | 0.1446 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147578 ave 147578 max 147578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147578 Ave neighs/atom = 1272.22 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 : 140274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140274 -3.0525475 -3.0525475 -1.4693221 0.91129896 -1.2113925 -4.1078729 -3.0525475 0 140300 -3.0525559 -3.0525559 -0.0097706008 -0.07961964 0.020710127 0.029597711 -3.0525559 0 140400 -3.0525565 -3.0525565 -0.085198993 -0.078004109 -0.11778716 -0.059805711 -3.0525565 0 140500 -3.0525565 -3.0525565 0.033405012 0.037257887 0.021171678 0.041785473 -3.0525565 0 140600 -3.0525565 -3.0525565 -0.0032745475 -0.0023303736 -0.0019910318 -0.005502237 -3.0525565 0 140700 -3.0525565 -3.0525565 0.00051687206 -0.0022961422 -1.9154151e-05 0.0038659125 -3.0525565 0 140800 -3.0525565 -3.0525565 -0.00090096105 -0.0008656778 -0.00072124668 -0.0011159587 -3.0525565 0 140900 -3.0525565 -3.0525565 4.4589397e-05 0.00011413062 6.7970112e-05 -4.8332543e-05 -3.0525565 0 141000 -3.0525565 -3.0525565 1.0566158e-05 8.7341819e-06 2.9287809e-05 -6.3235154e-06 -3.0525565 0 141100 -3.0525565 -3.0525565 -1.0671048e-07 -1.8071353e-07 -9.3799808e-08 -4.5618092e-08 -3.0525565 0 141112 -3.0525565 -3.0525565 4.2286982e-08 8.7108187e-08 -5.232688e-08 9.2079639e-08 -3.0525565 0 Loop time of 22.2128 on 1 procs for 838 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 = -3.05254753776 -3.05255649971 -3.05255649971 Force two-norm initial, final = 0.00621611 2.15889e-10 Force max component initial, final = 0.00562581 1.26106e-10 Final line search alpha, max atom move = 0.5 6.30531e-11 Iterations, force evaluations = 838 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.707 | 21.707 | 21.707 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1169 | 0.1169 | 0.1169 | 0.0 | 0.53 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.01 Other | | 0.3872 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147594 ave 147594 max 147594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147594 Ave neighs/atom = 1272.36 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 : 141112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141112 -3.0531889 -3.0531889 -2.3609264 1.4784465 -1.9938185 -6.5674073 -3.0531889 0 141200 -3.0532103 -3.0532103 0.015102154 0.039091287 0.02469551 -0.018480335 -3.0532103 0 141300 -3.0532104 -3.0532104 0.01950188 -0.027887938 0.021373305 0.065020274 -3.0532104 0 141400 -3.0532104 -3.0532104 -7.4574078e-05 -7.2372823e-05 -5.9183435e-05 -9.2165975e-05 -3.0532104 0 141477 -3.0532104 -3.0532104 1.2560726e-05 2.0871387e-06 9.2703099e-06 2.632473e-05 -3.0532104 0 Loop time of 9.67854 on 1 procs for 365 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05318886642 -3.05321038947 -3.05321038947 Force two-norm initial, final = 0.00993969 5.92528e-08 Force max component initial, final = 0.00899331 3.60495e-08 Final line search alpha, max atom move = 0.5 1.80247e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4313 | 9.4313 | 9.4313 | 0.0 | 97.45 Neigh | 0.0043259 | 0.0043259 | 0.0043259 | 0.0 | 0.04 Comm | 0.069611 | 0.069611 | 0.069611 | 0.0 | 0.72 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.01 Other | | 0.1725 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147574 ave 147574 max 147574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147574 Ave neighs/atom = 1272.19 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 : 141477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141477 -3.0540511 -3.0540511 -3.1274666 2.0681876 -2.7869561 -8.6636312 -3.0540511 0 141500 -3.0540828 -3.0540828 -0.65726864 -0.24127071 -0.3915584 -1.3389768 -3.0540828 0 141600 -3.0540875 -3.0540875 -0.18500641 -0.64946999 -0.081556173 0.17600694 -3.0540875 0 141700 -3.0540883 -3.0540883 0.14809123 0.16574812 0.20284338 0.075682206 -3.0540883 0 141800 -3.0540884 -3.0540884 -0.037115601 -0.017780412 -0.037856822 -0.055709569 -3.0540884 0 141900 -3.0540884 -3.0540884 -0.0080091065 -0.0059118428 -0.012705628 -0.005409849 -3.0540884 0 142000 -3.0540884 -3.0540884 0.0023914665 0.002291292 0.0029696052 0.0019135023 -3.0540884 0 142100 -3.0540884 -3.0540884 -0.00046140699 -0.00055785615 -0.00042586478 -0.00040050005 -3.0540884 0 142183 -3.0540884 -3.0540884 -4.1113176e-09 5.6597442e-08 -1.9697489e-08 -4.9233906e-08 -3.0540884 0 Loop time of 17.7908 on 1 procs for 706 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 = -3.05405106389 -3.05408841718 -3.05408841718 Force two-norm initial, final = 0.0131992 7.42627e-09 Force max component initial, final = 0.011862 1.72398e-09 Final line search alpha, max atom move = 0.5 8.6199e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.439 | 17.439 | 17.439 | 0.0 | 98.02 Neigh | 0.012072 | 0.012072 | 0.012072 | 0.0 | 0.07 Comm | 0.084399 | 0.084399 | 0.084399 | 0.0 | 0.47 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.01 Other | | 0.2536 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147606 ave 147606 max 147606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147606 Ave neighs/atom = 1272.47 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 : 142183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142183 -3.0550859 -3.0550859 -3.6704821 2.7001713 -3.5165123 -10.195105 -3.0550859 0 142200 -3.0551292 -3.0551292 0.085778416 1.1609031 -0.81133401 -0.092233823 -3.0551292 0 142300 -3.0551368 -3.0551368 -0.35613185 -0.53010183 -0.33521865 -0.20307508 -3.0551368 0 142400 -3.055138 -3.055138 0.018033349 -0.023011816 0.070901908 0.0062099565 -3.055138 0 142500 -3.055138 -3.055138 -0.015198809 -0.019559917 -0.0043569727 -0.021679538 -3.055138 0 142600 -3.055138 -3.055138 -0.017245564 -0.014775447 -0.032096579 -0.004864667 -3.055138 0 142700 -3.055138 -3.055138 -0.0004011058 0.0021629757 -0.0022922186 -0.0010740745 -3.055138 0 142800 -3.055138 -3.055138 -0.0004516851 -0.0011052116 0.00045109824 -0.00070094196 -3.055138 0 142889 -3.055138 -3.055138 -6.565872e-08 -1.6706228e-07 1.7912994e-06 -1.8212133e-06 -3.055138 0 Loop time of 17.9485 on 1 procs for 706 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 = -3.0550858917 -3.0551380142 -3.0551380142 Force two-norm initial, final = 0.0157079 8.86377e-08 Force max component initial, final = 0.013956 2.03859e-08 Final line search alpha, max atom move = 0.5 1.0193e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.549 | 17.549 | 17.549 | 0.0 | 97.77 Neigh | 0.010081 | 0.010081 | 0.010081 | 0.0 | 0.06 Comm | 0.10115 | 0.10115 | 0.10115 | 0.0 | 0.56 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.01 Other | | 0.2873 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147610 ave 147610 max 147610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147610 Ave neighs/atom = 1272.5 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 : 142889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142889 -3.0562048 -3.0562048 -3.9069793 3.3002474 -4.2061916 -10.814994 -3.0562048 0 142900 -3.0562528 -3.0562528 1.7273195 -0.34253636 1.6583089 3.8661861 -3.0562528 0 143000 -3.0562632 -3.0562632 -0.1976817 -0.40287759 0.41227599 -0.60244351 -3.0562632 0 143100 -3.0562641 -3.0562641 -0.0517903 0.085987248 0.0045006663 -0.24585882 -3.0562641 0 143200 -3.0562642 -3.0562642 -0.014967443 -0.0073211739 -0.049505104 0.01192395 -3.0562642 0 143300 -3.0562642 -3.0562642 -0.0029406495 0.0011531376 -0.0027549173 -0.007220169 -3.0562642 0 143400 -3.0562642 -3.0562642 -0.0012807003 -0.0021484475 -0.0022683184 0.000574665 -3.0562642 0 143500 -3.0562642 -3.0562642 3.1561163e-06 3.6972707e-06 -9.8892226e-06 1.5660301e-05 -3.0562642 0 143596 -3.0562642 -3.0562642 -1.0978868e-08 -3.2951247e-09 -3.0323198e-08 6.8171771e-10 -3.0562642 0 Loop time of 19.3242 on 1 procs for 707 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05620478366 -3.05626418877 -3.05626418877 Force two-norm initial, final = 0.0170223 1.99868e-09 Force max component initial, final = 0.014801 4.55242e-10 Final line search alpha, max atom move = 0.5 2.27621e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.966 | 18.966 | 18.966 | 0.0 | 98.14 Neigh | 0.022527 | 0.022527 | 0.022527 | 0.0 | 0.12 Comm | 0.097394 | 0.097394 | 0.097394 | 0.0 | 0.50 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.01 Other | | 0.2372 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147466 ave 147466 max 147466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147466 Ave neighs/atom = 1271.26 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 : 143596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143596 -3.0572592 -3.0572592 -3.594595 3.9697589 -4.7609124 -9.9926313 -3.0572592 0 143600 -3.0572839 -3.0572839 -7.4211669 -5.1179043 0.91091301 -18.056509 -3.0572839 0 143700 -3.0573098 -3.0573098 -0.18284494 0.026069607 0.0013452565 -0.57594968 -3.0573098 0 143800 -3.0573113 -3.0573113 0.20464257 0.088972357 0.091054937 0.43390041 -3.0573113 0 143900 -3.0573114 -3.0573114 -0.037773844 -0.030387611 -0.031929605 -0.051004317 -3.0573114 0 144000 -3.0573114 -3.0573114 -0.014463401 -8.1230396e-05 -0.0072626465 -0.036046325 -3.0573114 0 144100 -3.0573114 -3.0573114 0.00052607001 0.0012319981 0.0023559754 -0.0020097634 -3.0573114 0 144200 -3.0573114 -3.0573114 0.00010935451 0.00012888385 0.00013864059 6.0539104e-05 -3.0573114 0 144300 -3.0573114 -3.0573114 -4.032492e-07 4.8386283e-06 -8.1092389e-06 2.0608629e-06 -3.0573114 0 144303 -3.0573114 -3.0573114 4.2468162e-08 2.9547126e-08 5.2368581e-08 4.5488777e-08 -3.0573114 0 Loop time of 17.7499 on 1 procs for 707 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 = -3.05725923318 -3.05731143692 -3.05731143692 Force two-norm initial, final = 0.0165493 2.06654e-09 Force max component initial, final = 0.0136722 5.27206e-10 Final line search alpha, max atom move = 0.5 2.63603e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.396 | 17.396 | 17.396 | 0.0 | 98.01 Neigh | 0.010493 | 0.010493 | 0.010493 | 0.0 | 0.06 Comm | 0.087958 | 0.087958 | 0.087958 | 0.0 | 0.50 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.01 Other | | 0.2541 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147486 ave 147486 max 147486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147486 Ave neighs/atom = 1271.43 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 : 144303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144303 -3.0580278 -3.0580278 -2.5572683 4.5858738 -5.074376 -7.1833027 -3.0580278 0 144400 -3.0580577 -3.0580577 -0.25462905 -0.38553978 -0.1308277 -0.24751965 -3.0580577 0 144500 -3.058058 -3.058058 0.0078911596 -0.033951077 0.046278628 0.011345927 -3.058058 0 144600 -3.0580581 -3.0580581 0.055022271 0.06436444 0.053031043 0.047671331 -3.0580581 0 144700 -3.0580581 -3.0580581 -0.00041829841 -0.0055026873 0.008840094 -0.004592302 -3.0580581 0 144800 -3.0580581 -3.0580581 -0.00014162424 0.00042761539 -0.0023381888 0.0014857007 -3.0580581 0 144900 -3.0580581 -3.0580581 6.1477308e-05 0.00029122995 1.9189509e-05 -0.00012598753 -3.0580581 0 145000 -3.0580581 -3.0580581 -4.1427174e-06 -1.5823098e-05 2.860988e-06 5.3395753e-07 -3.0580581 0 145007 -3.0580581 -3.0580581 -3.6912528e-07 2.043311e-06 -1.8537162e-06 -1.2969706e-06 -3.0580581 0 Loop time of 16.8263 on 1 procs for 704 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 = -3.05802784248 -3.05805808222 -3.05805808222 Force two-norm initial, final = 0.0138789 4.75381e-09 Force max component initial, final = 0.00982616 2.79399e-09 Final line search alpha, max atom move = 0.5 1.39699e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.449 | 16.449 | 16.449 | 0.0 | 97.76 Neigh | 0.010453 | 0.010453 | 0.010453 | 0.0 | 0.06 Comm | 0.10932 | 0.10932 | 0.10932 | 0.0 | 0.65 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.01 Other | | 0.2558 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 145007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145007 -3.0582415 -3.0582415 -0.61567071 5.0728941 -5.0216545 -1.8982517 -3.0582415 0 145100 -3.0582517 -3.0582517 0.008985877 -0.017504266 -0.006573363 0.05103526 -3.0582517 0 145200 -3.0582519 -3.0582519 -0.026853833 -0.016683642 -0.02489473 -0.038983127 -3.0582519 0 145300 -3.0582519 -3.0582519 0.00091445929 0.00026700029 0.00080018556 0.001676192 -3.0582519 0 145397 -3.0582519 -3.0582519 -8.454512e-06 -1.0969962e-05 -1.518069e-05 7.871166e-07 -3.0582519 0 Loop time of 10.2587 on 1 procs for 390 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 = -3.0582414697 -3.05825187945 -3.05825187945 Force two-norm initial, final = 0.0102338 3.21716e-08 Force max component initial, final = 0.00693821 2.07663e-08 Final line search alpha, max atom move = 0.5 1.03832e-08 Iterations, force evaluations = 390 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.029 | 10.029 | 10.029 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048394 | 0.048394 | 0.048394 | 0.0 | 0.47 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.01 Other | | 0.1809 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147274 ave 147274 max 147274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147274 Ave neighs/atom = 1269.6 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 : 145397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145397 -3.0576744 -3.0576744 2.0838873 5.213312 -4.5308967 5.5692467 -3.0576744 0 145400 -3.0576785 -3.0576785 0.59652972 -2.984246 -1.666997 6.4408322 -3.0576785 0 145500 -3.0577004 -3.0577004 0.11601728 -0.22304439 0.16772645 0.40336977 -3.0577004 0 145600 -3.0577007 -3.0577007 -0.011605637 -0.023922483 -0.0041108912 -0.0067835367 -3.0577007 0 145700 -3.0577007 -3.0577007 0.0034266679 0.00031809402 0.0045793242 0.0053825854 -3.0577007 0 145783 -3.0577007 -3.0577007 0.00033401017 0.0001740358 0.00036405624 0.00046393847 -3.0577007 0 Loop time of 8.83843 on 1 procs for 386 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05767437283 -3.05770066017 -3.05770066017 Force two-norm initial, final = 0.0124741 1.47038e-06 Force max component initial, final = 0.00761678 6.34486e-07 Final line search alpha, max atom move = 1 6.34486e-07 Iterations, force evaluations = 386 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6526 | 8.6526 | 8.6526 | 0.0 | 97.90 Neigh | 0.0050769 | 0.0050769 | 0.0050769 | 0.0 | 0.06 Comm | 0.065585 | 0.065585 | 0.065585 | 0.0 | 0.74 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.01 Other | | 0.1144 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147242 ave 147242 max 147242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147242 Ave neighs/atom = 1269.33 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 : 145783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145783 -3.0562771 -3.0562771 5.1228883 4.8972726 -3.6534305 14.124823 -3.0562771 0 145800 -3.0563642 -3.0563642 0.062124177 0.057931772 -0.087805353 0.21624611 -3.0563642 0 145900 -3.0563744 -3.0563744 0.11579507 -0.045317591 0.51890334 -0.12620054 -3.0563744 0 146000 -3.0563753 -3.0563753 0.14314474 0.20367205 0.094698194 0.13106399 -3.0563753 0 146100 -3.0563754 -3.0563754 -0.0087609842 0.025345109 -0.11232285 0.060694784 -3.0563754 0 146200 -3.0563755 -3.0563755 -0.025353202 -0.090500853 0.020907828 -0.0064665794 -3.0563755 0 146300 -3.0563755 -3.0563755 0.002807874 0.0045397156 0.0091805144 -0.0052966081 -3.0563755 0 146400 -3.0563755 -3.0563755 -0.00012528836 0.0014227969 -0.0021969459 0.00039828386 -3.0563755 0 146500 -3.0563755 -3.0563755 -0.00013255003 -5.5377049e-05 -0.00010478384 -0.00023748919 -3.0563755 0 146600 -3.0563755 -3.0563755 -1.816148e-05 -9.4899309e-06 -1.0957129e-05 -3.4037381e-05 -3.0563755 0 146700 -3.0563755 -3.0563755 -5.0682363e-07 -9.412474e-08 5.4977713e-07 -1.9761233e-06 -3.0563755 0 146800 -3.0563755 -3.0563755 -5.3623719e-08 1.8142534e-07 3.0323863e-07 -6.4553512e-07 -3.0563755 0 146900 -3.0563755 -3.0563755 1.2444012e-08 -3.5152895e-09 3.3135434e-10 4.0515972e-08 -3.0563755 0 147000 -3.0563755 -3.0563755 -7.1238795e-10 2.8357319e-09 2.6386601e-09 -7.6115559e-09 -3.0563755 0 147100 -3.0563755 -3.0563755 -7.2291793e-10 -2.1764787e-09 -2.9339256e-09 2.9416505e-09 -3.0563755 0 147148 -3.0563755 -3.0563755 5.3594077e-10 4.0025255e-10 4.6917815e-10 7.3839162e-10 -3.0563755 0 Loop time of 32.0949 on 1 procs for 1365 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05627707731 -3.05637554478 -3.05637554478 Force two-norm initial, final = 0.0218376 1.45263e-12 Force max component initial, final = 0.0193201 1.0099e-12 Final line search alpha, max atom move = 1 1.0099e-12 Iterations, force evaluations = 1365 2724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.345 | 31.345 | 31.345 | 0.0 | 97.66 Neigh | 0.010229 | 0.010229 | 0.010229 | 0.0 | 0.03 Comm | 0.19005 | 0.19005 | 0.19005 | 0.0 | 0.59 Output | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.00 Modify | 0.0022607 | 0.0022607 | 0.0022607 | 0.0 | 0.01 Other | | 0.547 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147166 ave 147166 max 147166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147166 Ave neighs/atom = 1268.67 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 : 147148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147148 -3.0542314 -3.0542314 7.7136411 4.0121223 -2.6029565 21.731758 -3.0542314 0 147200 -3.0544279 -3.0544279 0.061529475 -0.20922348 0.17234844 0.22146347 -3.0544279 0 147300 -3.0544338 -3.0544338 -0.09108221 0.027711175 -0.13045771 -0.17050009 -3.0544338 0 147400 -3.0544344 -3.0544344 0.0028597609 -0.059559787 0.072076181 -0.0039371111 -3.0544344 0 147500 -3.0544345 -3.0544345 0.060808484 0.069737787 0.076236565 0.036451101 -3.0544345 0 147600 -3.0544346 -3.0544346 -0.014698573 -0.0038587054 -0.040597476 0.00036046396 -3.0544346 0 147700 -3.0544346 -3.0544346 0.004058206 0.01155642 -0.0049403791 0.0055585766 -3.0544346 0 147800 -3.0544346 -3.0544346 0.00038927145 0.00032160702 0.00052738815 0.00031881918 -3.0544346 0 147900 -3.0544346 -3.0544346 -9.3620381e-06 -1.4579743e-05 -7.4793095e-06 -6.0270616e-06 -3.0544346 0 148000 -3.0544346 -3.0544346 1.5300048e-07 1.0725879e-06 1.0067709e-06 -1.6203575e-06 -3.0544346 0 148100 -3.0544346 -3.0544346 2.1029618e-07 6.0976101e-07 -4.1397015e-07 4.3509769e-07 -3.0544346 0 148188 -3.0544346 -3.0544346 -9.9574277e-10 1.3246565e-08 -6.685753e-09 -9.5480408e-09 -3.0544346 0 Loop time of 26.0629 on 1 procs for 1040 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0542313803 -3.05443456057 -3.05443456057 Force two-norm initial, final = 0.0316101 3.45656e-11 Force max component initial, final = 0.0297334 1.81322e-11 Final line search alpha, max atom move = 0.5 9.06609e-12 Iterations, force evaluations = 1040 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.52 | 25.52 | 25.52 | 0.0 | 97.92 Neigh | 0.012617 | 0.012617 | 0.012617 | 0.0 | 0.05 Comm | 0.16153 | 0.16153 | 0.16153 | 0.0 | 0.62 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.0017345 | 0.0017345 | 0.0017345 | 0.0 | 0.01 Other | | 0.3667 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147106 ave 147106 max 147106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147106 Ave neighs/atom = 1268.16 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 : 148188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148188 -3.0518488 -3.0518488 9.3492219 2.7946885 -1.64639 26.899367 -3.0518488 0 148200 -3.0520843 -3.0520843 -0.22929304 -1.4604108 -1.1748626 1.9473943 -3.0520843 0 148300 -3.0521343 -3.0521343 -0.71880307 -0.10475798 -1.7163392 -0.33531204 -3.0521343 0 148400 -3.0521389 -3.0521389 0.16239544 0.41637498 0.22277579 -0.15196444 -3.0521389 0 148500 -3.0521391 -3.0521391 0.051756159 0.10213164 0.066623677 -0.013486838 -3.0521391 0 148600 -3.0521392 -3.0521392 -0.11607996 -0.11160818 -0.12570931 -0.11092238 -3.0521392 0 148700 -3.0521392 -3.0521392 0.0054885155 0.0084094261 -0.00076857774 0.0088246982 -3.0521392 0 148800 -3.0521392 -3.0521392 -8.2030662e-05 0.0012175434 -0.00048576737 -0.00097786797 -3.0521392 0 148895 -3.0521392 -3.0521392 1.1112219e-08 6.4684965e-06 1.0905776e-05 -1.7340935e-05 -3.0521392 0 Loop time of 15.5784 on 1 procs for 707 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 = -3.05184876795 -3.05213921523 -3.05213921523 Force two-norm initial, final = 0.038483 5.41181e-08 Force max component initial, final = 0.0368196 2.37337e-08 Final line search alpha, max atom move = 0.5 1.18669e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.124 | 15.124 | 15.124 | 0.0 | 97.08 Neigh | 0.032242 | 0.032242 | 0.032242 | 0.0 | 0.21 Comm | 0.12606 | 0.12606 | 0.12606 | 0.0 | 0.81 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.01 Other | | 0.295 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147008 ave 147008 max 147008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147008 Ave neighs/atom = 1267.31 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148895 -3.0494147 -3.0494147 9.9398906 1.544545 -0.90704715 29.182174 -3.0494147 0 148900 -3.049627 -3.049627 -15.915906 -12.759076 -14.279815 -20.708828 -3.049627 0 149000 -3.0497429 -3.0497429 -0.090869263 -0.059004019 -0.50975168 0.29614791 -3.0497429 0 149100 -3.0497431 -3.0497431 0.032644687 0.087210113 0.10366961 -0.092945661 -3.0497431 0 149200 -3.0497431 -3.0497431 0.012207861 -0.016724789 -0.0036174377 0.056965809 -3.0497431 0 149279 -3.0497431 -3.0497431 -0.00013200242 -0.00026781922 -0.00026486994 0.00013668189 -3.0497431 0 Loop time of 11.2963 on 1 procs for 384 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 = -3.04941470239 -3.04974309771 -3.04974309771 Force two-norm initial, final = 0.0415122 6.70079e-07 Force max component initial, final = 0.0399657 3.67043e-07 Final line search alpha, max atom move = 0.5 1.83522e-07 Iterations, force evaluations = 384 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.034 | 11.034 | 11.034 | 0.0 | 97.67 Neigh | 0.018108 | 0.018108 | 0.018108 | 0.0 | 0.16 Comm | 0.062944 | 0.062944 | 0.062944 | 0.0 | 0.56 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.01 Other | | 0.1808 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146960 ave 146960 max 146960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146960 Ave neighs/atom = 1266.9 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 : 149279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149279 -3.0471113 -3.0471113 9.7186407 0.48534717 -0.40743991 29.078015 -3.0471113 0 149300 -3.0474007 -3.0474007 -0.52491769 -0.55228898 -0.63411498 -0.38834909 -3.0474007 0 149400 -3.0474283 -3.0474283 0.15671859 -0.096671116 0.16823448 0.39859239 -3.0474283 0 149500 -3.0474295 -3.0474295 0.34267453 0.50203668 0.24695181 0.2790351 -3.0474295 0 149600 -3.0474299 -3.0474299 0.074071221 0.08620422 0.19279628 -0.056786839 -3.0474299 0 149700 -3.04743 -3.04743 0.0017285226 -0.017310016 -0.0035724829 0.026068067 -3.04743 0 149800 -3.04743 -3.04743 -0.0015094496 -0.0015777569 -0.0013475881 -0.0016030037 -3.04743 0 149900 -3.04743 -3.04743 -9.4373906e-05 -5.1379793e-05 -1.4011573e-05 -0.00021773035 -3.04743 0 149987 -3.04743 -3.04743 -2.3053192e-08 1.4450688e-06 -1.3395448e-06 -1.7468357e-07 -3.04743 0 Loop time of 19.7689 on 1 procs for 708 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 = -3.04711130674 -3.04742998371 -3.04742998371 Force two-norm initial, final = 0.0412782 3.30462e-09 Force max component initial, final = 0.0398465 1.98163e-09 Final line search alpha, max atom move = 0.5 9.90817e-10 Iterations, force evaluations = 708 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.303 | 19.303 | 19.303 | 0.0 | 97.64 Neigh | 0.020083 | 0.020083 | 0.020083 | 0.0 | 0.10 Comm | 0.12525 | 0.12525 | 0.12525 | 0.0 | 0.63 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.01 Other | | 0.3193 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146879 ave 146879 max 146879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146879 Ave neighs/atom = 1266.2 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 : 149987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149987 -3.0450292 -3.0450292 8.9848523 -0.28759548 -0.11326655 27.355419 -3.0450292 0 150000 -3.0452624 -3.0452624 -4.2882247 -10.977061 2.4617945 -4.3494077 -3.0452624 0 150100 -3.0453039 -3.0453039 -1.0272459 -1.0725821 -1.0352821 -0.97387337 -3.0453039 0 150200 -3.045308 -3.045308 -0.13545091 -0.094449737 0.045524032 -0.35742704 -3.045308 0 150300 -3.0453082 -3.0453082 -0.032935431 0.064200292 -0.057032335 -0.10597425 -3.0453082 0 150400 -3.0453083 -3.0453083 -0.012003441 -0.010043648 -0.0066443892 -0.019322287 -3.0453083 0 150500 -3.0453083 -3.0453083 0.0004061706 0.0002513903 0.00040043493 0.00056668657 -3.0453083 0 150600 -3.0453083 -3.0453083 -0.00033239475 -0.00022155223 -0.00024185126 -0.00053378077 -3.0453083 0 150700 -3.0453083 -3.0453083 -6.9871611e-07 -8.0393739e-06 -1.256482e-06 7.1997076e-06 -3.0453083 0 150750 -3.0453083 -3.0453083 -5.696612e-06 -1.3592739e-05 1.7885985e-05 -2.1383082e-05 -3.0453083 0 Loop time of 19.8583 on 1 procs for 763 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04502918177 -3.04530826771 -3.04530826771 Force two-norm initial, final = 0.0388093 4.37979e-08 Force max component initial, final = 0.0375085 2.93184e-08 Final line search alpha, max atom move = 1 2.93184e-08 Iterations, force evaluations = 763 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.46 | 19.46 | 19.46 | 0.0 | 97.99 Neigh | 0.0086529 | 0.0086529 | 0.0086529 | 0.0 | 0.04 Comm | 0.093274 | 0.093274 | 0.093274 | 0.0 | 0.47 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.01 Other | | 0.295 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146663 ave 146663 max 146663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146663 Ave neighs/atom = 1264.34 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 : 150750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150750 -3.0432032 -3.0432032 7.9865003 -0.77528296 0.043073427 24.691711 -3.0432032 0 150800 -3.0434238 -3.0434238 0.57895906 -0.11263885 -0.077299259 1.9268153 -3.0434238 0 150900 -3.04343 -3.04343 -0.10781058 0.016869185 -0.007775523 -0.33252539 -3.04343 0 151000 -3.0434303 -3.0434303 0.046668502 0.027542967 0.017793335 0.094669203 -3.0434303 0 151100 -3.0434303 -3.0434303 -0.030580508 -0.022926175 -0.026064157 -0.042751191 -3.0434303 0 151200 -3.0434304 -3.0434304 -0.00040520724 0.0050603226 -0.003382693 -0.0028932513 -3.0434304 0 151300 -3.0434304 -3.0434304 -0.0072113468 -0.010867024 -0.0039861635 -0.0067808534 -3.0434304 0 151400 -3.0434304 -3.0434304 0.00016671939 3.0262562e-05 0.0005135969 -4.3701297e-05 -3.0434304 0 151460 -3.0434304 -3.0434304 -2.3686784e-09 -2.4740481e-08 4.6842015e-08 -2.9207569e-08 -3.0434304 0 Loop time of 18.2778 on 1 procs for 710 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 = -3.04320323622 -3.0434303556 -3.0434303556 Force two-norm initial, final = 0.0350324 9.22974e-09 Force max component initial, final = 0.0338757 2.32621e-09 Final line search alpha, max atom move = 0.5 1.1631e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.883 | 17.883 | 17.883 | 0.0 | 97.84 Neigh | 0.027011 | 0.027011 | 0.027011 | 0.0 | 0.15 Comm | 0.088568 | 0.088568 | 0.088568 | 0.0 | 0.48 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.01 Other | | 0.2776 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146563 ave 146563 max 146563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146563 Ave neighs/atom = 1263.47 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 : 151460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151460 -3.0416397 -3.0416397 6.8633357 -1.0579057 0.11803153 21.529881 -3.0416397 0 151500 -3.0418068 -3.0418068 -0.59887786 -1.002981 -0.46822243 -0.32543014 -3.0418068 0 151600 -3.0418137 -3.0418137 0.18143123 0.46364156 0.23194542 -0.1512933 -3.0418137 0 151700 -3.0418138 -3.0418138 -0.030258286 -0.046128704 -0.067249153 0.022603 -3.0418138 0 151800 -3.0418139 -3.0418139 0.014103885 0.023978891 0.022439957 -0.0041071932 -3.0418139 0 151900 -3.0418139 -3.0418139 0.0021480547 0.0022330176 0.00041077906 0.0038003674 -3.0418139 0 152000 -3.0418139 -3.0418139 5.6044929e-05 0.00023082692 -6.5590609e-05 2.8984788e-06 -3.0418139 0 152100 -3.0418139 -3.0418139 -0.00016015684 -0.00011173 -0.00019914729 -0.00016959324 -3.0418139 0 152176 -3.0418139 -3.0418139 2.5339528e-08 -8.7254188e-08 -3.2072105e-07 4.8399383e-07 -3.0418139 0 Loop time of 18.6387 on 1 procs for 716 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 = -3.04163974198 -3.04181387238 -3.04181387238 Force two-norm initial, final = 0.0305628 4.88682e-09 Force max component initial, final = 0.0295537 1.0244e-09 Final line search alpha, max atom move = 0.5 5.12199e-10 Iterations, force evaluations = 716 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.179 | 18.179 | 18.179 | 0.0 | 97.53 Neigh | 0.018464 | 0.018464 | 0.018464 | 0.0 | 0.10 Comm | 0.13266 | 0.13266 | 0.13266 | 0.0 | 0.71 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.01 Other | | 0.3071 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146130 ave 146130 max 146130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146130 Ave neighs/atom = 1259.74 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 : 152176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152176 -3.0403318 -3.0403318 5.7414346 -1.1474664 0.13864589 18.233124 -3.0403318 0 152200 -3.0404446 -3.0404446 1.224933 2.7080282 2.7605614 -1.7937907 -3.0404446 0 152300 -3.0404559 -3.0404559 0.53210865 0.50585759 0.29123224 0.79923613 -3.0404559 0 152400 -3.040458 -3.040458 -0.022547349 -0.05261236 -0.1209308 0.10590111 -3.040458 0 152500 -3.0404581 -3.0404581 -0.052871859 -0.036796897 -0.058328956 -0.063489724 -3.0404581 0 152600 -3.0404581 -3.0404581 -0.00033312092 -0.0080687743 0.010460112 -0.0033907006 -3.0404581 0 152700 -3.0404581 -3.0404581 0.0037999514 0.0031587673 0.012381474 -0.0041403872 -3.0404581 0 152800 -3.0404581 -3.0404581 -0.00032462249 -3.5289456e-05 -0.00048521488 -0.00045336312 -3.0404581 0 152883 -3.0404581 -3.0404581 2.9340035e-07 1.9005306e-07 3.4600704e-07 3.4414095e-07 -3.0404581 0 Loop time of 21.2685 on 1 procs for 707 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 = -3.04033183077 -3.04045813923 -3.04045813923 Force two-norm initial, final = 0.0258986 9.55697e-09 Force max component initial, final = 0.0250403 2.04214e-09 Final line search alpha, max atom move = 0.5 1.02107e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.817 | 20.817 | 20.817 | 0.0 | 97.88 Neigh | 0.031612 | 0.031612 | 0.031612 | 0.0 | 0.15 Comm | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.67 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.01 Other | | 0.2763 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146550 ave 146550 max 146550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146550 Ave neighs/atom = 1263.36 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 : 152883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152883 -3.039268 -3.039268 4.6833471 -1.0788581 0.14284999 14.986049 -3.039268 0 152900 -3.0393381 -3.0393381 1.2332486 4.5899047 -0.10118301 -0.7889759 -3.0393381 0 153000 -3.0393542 -3.0393542 0.056758073 -0.01512976 0.15409236 0.031311622 -3.0393542 0 153100 -3.0393543 -3.0393543 0.0065456921 -0.010944435 0.020618337 0.0099631742 -3.0393543 0 153200 -3.0393543 -3.0393543 -0.0015388375 -0.0013252932 -0.0015519477 -0.0017392715 -3.0393543 0 153239 -3.0393543 -3.0393543 1.4959714e-07 6.4377681e-07 2.6828172e-06 -2.8778027e-06 -3.0393543 0 Loop time of 9.2043 on 1 procs for 356 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 = -3.03926800253 -3.03935425721 -3.03935425721 Force two-norm initial, final = 0.0212941 1.24703e-07 Force max component initial, final = 0.0205895 3.12265e-08 Final line search alpha, max atom move = 0.5 1.56132e-08 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9479 | 8.9479 | 8.9479 | 0.0 | 97.21 Neigh | 0.051783 | 0.051783 | 0.051783 | 0.0 | 0.56 Comm | 0.060058 | 0.060058 | 0.060058 | 0.0 | 0.65 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.01 Other | | 0.1437 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146494 ave 146494 max 146494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146494 Ave neighs/atom = 1262.88 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 : 153239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153239 -3.0384364 -3.0384364 3.6379517 -0.93724274 0.11191457 11.739183 -3.0384364 0 153300 -3.0384869 -3.0384869 -0.46714191 -0.84328367 0.1333573 -0.69149935 -3.0384869 0 153400 -3.0384894 -3.0384894 -0.079949264 -0.077639693 -0.10526632 -0.056941775 -3.0384894 0 153500 -3.0384901 -3.0384901 -0.066894144 -0.076694841 -0.079760525 -0.044227068 -3.0384901 0 153600 -3.0384905 -3.0384905 -0.10788221 -0.043656772 -0.055341158 -0.2246487 -3.0384905 0 153700 -3.0384905 -3.0384905 -0.0095922152 -0.072266099 0.022334364 0.02115509 -3.0384905 0 153800 -3.0384906 -3.0384906 0.0093148607 0.0082671982 0.0073443912 0.012332993 -3.0384906 0 153900 -3.0384906 -3.0384906 -0.00021524203 0.0021264215 -0.0019401519 -0.00083199573 -3.0384906 0 154000 -3.0384906 -3.0384906 0.00034074117 0.0003635402 0.00060557231 5.3111007e-05 -3.0384906 0 154100 -3.0384906 -3.0384906 0.00028694088 -0.00021833186 0.00086203229 0.00021712223 -3.0384906 0 154200 -3.0384906 -3.0384906 1.0453001e-05 5.9434887e-06 1.1179747e-05 1.4235767e-05 -3.0384906 0 154297 -3.0384906 -3.0384906 2.7714301e-08 1.9667505e-06 -1.4407609e-06 -4.428467e-07 -3.0384906 0 Loop time of 28.2726 on 1 procs for 1058 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 = -3.03843640364 -3.03849056414 -3.03849056414 Force two-norm initial, final = 0.0166928 2.66404e-08 Force max component initial, final = 0.0161343 5.927e-09 Final line search alpha, max atom move = 0.5 2.9635e-09 Iterations, force evaluations = 1058 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.625 | 27.625 | 27.625 | 0.0 | 97.71 Neigh | 0.010651 | 0.010651 | 0.010651 | 0.0 | 0.04 Comm | 0.21394 | 0.21394 | 0.21394 | 0.0 | 0.76 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.001874 | 0.001874 | 0.001874 | 0.0 | 0.01 Other | | 0.4212 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146416 ave 146416 max 146416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146416 Ave neighs/atom = 1262.21 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 : 154297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154297 -3.0378256 -3.0378256 2.6529664 -0.74360795 0.088419106 8.6140879 -3.0378256 0 154300 -3.0378294 -3.0378294 3.446372 1.3762599 0.9012183 8.0616377 -3.0378294 0 154400 -3.0378547 -3.0378547 0.41264757 0.56539147 0.49636528 0.17618598 -3.0378547 0 154500 -3.0378556 -3.0378556 0.020427545 0.09569112 -0.095428219 0.061019735 -3.0378556 0 154600 -3.0378557 -3.0378557 -0.040801952 -0.065369569 -0.071744751 0.014708465 -3.0378557 0 154700 -3.0378557 -3.0378557 -0.0053373701 0.010696343 -0.0033674043 -0.023341049 -3.0378557 0 154800 -3.0378557 -3.0378557 -0.01276279 -0.014421453 -0.02208668 -0.001780236 -3.0378557 0 154900 -3.0378557 -3.0378557 -0.00053244624 -9.2897983e-05 -0.00077721781 -0.00072722292 -3.0378557 0 155000 -3.0378557 -3.0378557 1.9982169e-05 -0.00012266092 7.9627623e-05 0.0001029798 -3.0378557 0 155004 -3.0378557 -3.0378557 1.5781896e-06 2.0385236e-06 -6.7408531e-07 3.3701306e-06 -3.0378557 0 Loop time of 18.5796 on 1 procs for 707 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03782564871 -3.03785574407 -3.03785574407 Force two-norm initial, final = 0.0122606 7.53907e-08 Force max component initial, final = 0.0118425 1.84327e-08 Final line search alpha, max atom move = 0.5 9.21634e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.096 | 18.096 | 18.096 | 0.0 | 97.40 Neigh | 0.011624 | 0.011624 | 0.011624 | 0.0 | 0.06 Comm | 0.14542 | 0.14542 | 0.14542 | 0.0 | 0.78 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0017004 | 0.0017004 | 0.0017004 | 0.0 | 0.01 Other | | 0.3243 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146353 ave 146353 max 146353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146353 Ave neighs/atom = 1261.66 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 : 155004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155004 -3.0374268 -3.0374268 1.7244143 -0.49526737 0.047793321 5.6207169 -3.0374268 0 155100 -3.0374401 -3.0374401 -0.34987035 -0.37312206 -0.2812526 -0.39523639 -3.0374401 0 155200 -3.0374403 -3.0374403 -0.027632293 -0.036484012 0.066160941 -0.11257381 -3.0374403 0 155300 -3.0374403 -3.0374403 0.0087843708 0.045419221 -0.019380078 0.00031396881 -3.0374403 0 155400 -3.0374404 -3.0374404 0.0075918785 0.0056803798 0.0092958144 0.0077994414 -3.0374404 0 155500 -3.0374404 -3.0374404 0.0013898169 0.0020706307 0.0041416626 -0.0020428424 -3.0374404 0 155600 -3.0374404 -3.0374404 -9.3921587e-05 -6.9411858e-05 0.00012785686 -0.00034020976 -3.0374404 0 155700 -3.0374404 -3.0374404 -4.6410887e-05 -5.260714e-05 -2.5929661e-05 -6.069586e-05 -3.0374404 0 155711 -3.0374404 -3.0374404 8.6839248e-08 -1.8775616e-08 1.6427278e-07 1.1502058e-07 -3.0374404 0 Loop time of 15.616 on 1 procs for 707 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03742678371 -3.03744035318 -3.03744035318 Force two-norm initial, final = 0.00801077 8.27411e-09 Force max component initial, final = 0.00772885 1.62646e-09 Final line search alpha, max atom move = 0.5 8.13228e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.244 | 15.244 | 15.244 | 0.0 | 97.62 Neigh | 0.0042248 | 0.0042248 | 0.0042248 | 0.0 | 0.03 Comm | 0.11102 | 0.11102 | 0.11102 | 0.0 | 0.71 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.01 Other | | 0.2548 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146357 ave 146357 max 146357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146357 Ave neighs/atom = 1261.7 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155711 -3.0372338 -3.0372338 0.82432226 -0.25151591 0.006443458 2.7180392 -3.0372338 0 155800 -3.0372377 -3.0372377 0.025029633 0.25866995 -0.13325759 -0.050323469 -3.0372377 0 155900 -3.0372378 -3.0372378 -0.0030786743 0.028970459 -0.024355069 -0.013851413 -3.0372378 0 156000 -3.0372378 -3.0372378 0.00027402659 0.028110578 -0.018486507 -0.0088019908 -3.0372378 0 156100 -3.0372378 -3.0372378 -0.00035776355 0.00064537394 -0.00094917449 -0.00076949009 -3.0372378 0 156200 -3.0372378 -3.0372378 -4.9176249e-05 -0.00055094263 0.0011072092 -0.00070379531 -3.0372378 0 156300 -3.0372378 -3.0372378 5.1432551e-07 3.115378e-06 2.5730899e-08 -1.5981324e-06 -3.0372378 0 156400 -3.0372378 -3.0372378 9.3189389e-08 2.5156199e-07 2.3342454e-07 -2.0541837e-07 -3.0372378 0 156500 -3.0372378 -3.0372378 4.052103e-08 2.8106898e-09 -1.0930886e-07 2.2806126e-07 -3.0372378 0 156600 -3.0372378 -3.0372378 -1.1372565e-11 2.5193789e-10 -5.8925385e-13 -2.8546633e-10 -3.0372378 0 156637 -3.0372378 -3.0372378 3.9451019e-09 3.7083296e-09 -1.8999173e-09 1.0026893e-08 -3.0372378 0 Loop time of 22.577 on 1 procs for 926 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 = -3.03723384963 -3.03723784475 -3.03723784475 Force two-norm initial, final = 0.00390386 1.49553e-11 Force max component initial, final = 0.003738 1.37896e-11 Final line search alpha, max atom move = 1 1.37896e-11 Iterations, force evaluations = 926 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.127 | 22.127 | 22.127 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11443 | 0.11443 | 0.11443 | 0.0 | 0.51 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0015278 | 0.0015278 | 0.0015278 | 0.0 | 0.01 Other | | 0.334 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146330 ave 146330 max 146330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146330 Ave neighs/atom = 1261.47 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 : 156637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156637 -3.0372441 -3.0372441 -0.020070651 0.019045203 -0.0041114616 -0.075145694 -3.0372441 0 156700 -3.037245 -3.037245 -0.13312985 -0.17074737 -0.12946365 -0.099178531 -3.037245 0 156800 -3.0372451 -3.0372451 -0.014765071 -0.020622238 -0.014824339 -0.008848635 -3.0372451 0 156900 -3.0372451 -3.0372451 -0.0011247919 0.0001289348 -0.0025442323 -0.00095907828 -3.0372451 0 156915 -3.0372451 -3.0372451 6.3266677e-05 0.00017524364 -2.0452766e-05 3.5009155e-05 -3.0372451 0 Loop time of 7.55714 on 1 procs for 278 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03724409143 -3.0372450948 -3.0372450948 Force two-norm initial, final = 0.000538812 2.77687e-07 Force max component initial, final = 0.000196155 2.41021e-07 Final line search alpha, max atom move = 1 2.41021e-07 Iterations, force evaluations = 278 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3857 | 7.3857 | 7.3857 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049324 | 0.049324 | 0.049324 | 0.0 | 0.65 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.01 Other | | 0.1215 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146325 ave 146325 max 146325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146325 Ave neighs/atom = 1261.42 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 : 156915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156915 -3.0374577 -3.0374577 -0.86296737 0.26445683 -0.038922708 -2.8144362 -3.0374577 0 157000 -3.037462 -3.037462 0.02178445 0.032234316 0.050386221 -0.017267188 -3.037462 0 157100 -3.037462 -3.037462 -0.021356394 0.020855061 -0.014144841 -0.070779401 -3.037462 0 157200 -3.037462 -3.037462 -0.00030885828 -0.00030899178 -0.0001858587 -0.00043172435 -3.037462 0 157268 -3.037462 -3.037462 -2.1417879e-06 1.1765151e-06 1.496179e-06 -9.0980579e-06 -3.037462 0 Loop time of 8.27377 on 1 procs for 353 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 = -3.03745770871 -3.03746202835 -3.03746202835 Force two-norm initial, final = 0.00403579 3.90238e-08 Force max component initial, final = 0.00387083 1.2513e-08 Final line search alpha, max atom move = 0.5 6.25648e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0903 | 8.0903 | 8.0903 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043149 | 0.043149 | 0.043149 | 0.0 | 0.52 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.01 Other | | 0.1396 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146325 ave 146325 max 146325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146325 Ave neighs/atom = 1261.42 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 : 157268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157268 -3.0378782 -3.0378782 -1.6916232 0.48689287 -0.073524268 -5.4882382 -3.0378782 0 157300 -3.0378905 -3.0378905 0.15517056 0.41171345 0.31485697 -0.26105874 -3.0378905 0 157400 -3.0378919 -3.0378919 0.073957281 0.13161756 0.10768375 -0.017429463 -3.0378919 0 157500 -3.037892 -3.037892 0.065652975 0.07697306 0.075731986 0.044253878 -3.037892 0 157600 -3.037892 -3.037892 0.025765913 0.020418555 0.024435106 0.032444077 -3.037892 0 157700 -3.0378921 -3.0378921 0.00093926981 -0.002905253 0.0025199056 0.0032031568 -3.0378921 0 157800 -3.0378921 -3.0378921 0.0078358196 0.010841679 0.0045317285 0.0081340516 -3.0378921 0 157900 -3.0378921 -3.0378921 -4.2352007e-05 0.00021533634 -0.00049555049 0.00015315813 -3.0378921 0 157972 -3.0378921 -3.0378921 4.3880953e-06 1.4887116e-05 -1.8464783e-05 1.6741953e-05 -3.0378921 0 Loop time of 17.9323 on 1 procs for 704 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 = -3.03787819461 -3.03789205665 -3.03789205665 Force two-norm initial, final = 0.00781875 4.84661e-08 Force max component initial, final = 0.00754768 2.53903e-08 Final line search alpha, max atom move = 0.5 1.26952e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.563 | 17.563 | 17.563 | 0.0 | 97.94 Neigh | 0.0043919 | 0.0043919 | 0.0043919 | 0.0 | 0.02 Comm | 0.10298 | 0.10298 | 0.10298 | 0.0 | 0.57 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 0.01 Other | | 0.2603 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146476 ave 146476 max 146476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146476 Ave neighs/atom = 1262.72 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157972 -3.0385123 -3.0385123 -2.5073731 0.69226294 -0.10035091 -8.1140312 -3.0385123 0 158000 -3.0385382 -3.0385382 -0.94763851 -1.5946704 -0.71368496 -0.53456014 -3.0385382 0 158100 -3.0385415 -3.0385415 0.1020062 -0.27741574 0.16001103 0.4234233 -3.0385415 0 158200 -3.0385419 -3.0385419 0.10330567 0.086550782 0.13616406 0.087202159 -3.0385419 0 158300 -3.038542 -3.038542 0.00048221347 0.035661056 0.0088549591 -0.043069374 -3.038542 0 158400 -3.038542 -3.038542 -0.030705381 -0.050929056 -0.0095593793 -0.031627709 -3.038542 0 158500 -3.038542 -3.038542 -0.0068734277 -0.012126149 -0.0074977164 -0.00099641783 -3.038542 0 158600 -3.038542 -3.038542 0.00034939425 -0.0012997141 -0.00014365073 0.0024915475 -3.038542 0 158700 -3.038542 -3.038542 -0.00018806422 8.4372759e-05 -0.00057326886 -7.5296554e-05 -3.038542 0 158800 -3.038542 -3.038542 -4.907585e-05 -5.8734439e-05 0.00011052098 -0.00019901409 -3.038542 0 158826 -3.038542 -3.038542 -4.7625059e-05 -0.00010213201 3.5176974e-05 -7.5920145e-05 -3.038542 0 Loop time of 21.1259 on 1 procs for 854 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03851228557 -3.03854197781 -3.03854197781 Force two-norm initial, final = 0.0115435 5.85924e-07 Force max component initial, final = 0.0111572 1.40404e-07 Final line search alpha, max atom move = 1 1.40404e-07 Iterations, force evaluations = 854 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.648 | 20.648 | 20.648 | 0.0 | 97.74 Neigh | 0.0049701 | 0.0049701 | 0.0049701 | 0.0 | 0.02 Comm | 0.14076 | 0.14076 | 0.14076 | 0.0 | 0.67 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.01 Other | | 0.3303 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146620 ave 146620 max 146620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146620 Ave neighs/atom = 1263.97 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158826 -3.0393694 -3.0393694 -3.3262061 0.82238209 -0.12052654 -10.680474 -3.0393694 0 158900 -3.0394206 -3.0394206 0.17300535 0.11215092 0.19265657 0.21420856 -3.0394206 0 159000 -3.0394213 -3.0394213 -0.025714153 -0.020003997 -0.033085445 -0.024053016 -3.0394213 0 159100 -3.0394213 -3.0394213 0.00064399125 0.0035804759 0.0015035995 -0.0031521017 -3.0394213 0 159189 -3.0394213 -3.0394213 2.0197977e-07 -2.9245568e-08 1.313981e-06 -6.7879609e-07 -3.0394213 0 Loop time of 9.22234 on 1 procs for 363 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 = -3.0393694387 -3.03942133482 -3.03942133482 Force two-norm initial, final = 0.0151816 4.82744e-08 Force max component initial, final = 0.014683 9.8762e-09 Final line search alpha, max atom move = 0.5 4.9381e-09 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0575 | 9.0575 | 9.0575 | 0.0 | 98.21 Neigh | 0.004257 | 0.004257 | 0.004257 | 0.0 | 0.05 Comm | 0.045923 | 0.045923 | 0.045923 | 0.0 | 0.50 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.01 Other | | 0.1139 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146644 ave 146644 max 146644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146644 Ave neighs/atom = 1264.17 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159189 -3.0404609 -3.0404609 -4.1530531 0.91264525 -0.13806852 -13.233736 -3.0404609 0 159200 -3.0405263 -3.0405263 1.7354434 1.134164 1.7169709 2.3551952 -3.0405263 0 159300 -3.0405415 -3.0405415 -0.17931989 -0.21969068 -0.053836871 -0.26443212 -3.0405415 0 159400 -3.0405416 -3.0405416 -0.0049498527 -0.00041304499 -0.00460675 -0.0098297629 -3.0405416 0 159500 -3.0405416 -3.0405416 3.6294295e-05 0.00052117176 -0.00029793393 -0.00011435495 -3.0405416 0 159544 -3.0405416 -3.0405416 9.3926451e-08 -6.0719599e-09 2.4585516e-07 4.1996155e-08 -3.0405416 0 Loop time of 8.41034 on 1 procs for 355 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04046093644 -3.04054160742 -3.04054160742 Force two-norm initial, final = 0.0187975 4.4031e-08 Force max component initial, final = 0.018188 1.09205e-08 Final line search alpha, max atom move = 0.5 5.46026e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2293 | 8.2293 | 8.2293 | 0.0 | 97.85 Neigh | 0.0050819 | 0.0050819 | 0.0050819 | 0.0 | 0.06 Comm | 0.057461 | 0.057461 | 0.057461 | 0.0 | 0.68 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.01 Other | | 0.1177 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146731 ave 146731 max 146731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146731 Ave neighs/atom = 1264.92 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159544 -3.0417986 -3.0417986 -4.9763741 0.92037704 -0.14227353 -15.707226 -3.0417986 0 159600 -3.0419121 -3.0419121 1.1107111 1.0551938 1.3088373 0.96810219 -3.0419121 0 159700 -3.0419143 -3.0419143 0.024729483 0.019761758 0.03786318 0.016563513 -3.0419143 0 159800 -3.0419144 -3.0419144 -3.0390773e-05 0.00046919144 4.8337476e-05 -0.00060870124 -3.0419144 0 159844 -3.0419144 -3.0419144 0.00050791146 0.00054672672 0.00067849396 0.0002985137 -3.0419144 0 Loop time of 7.90137 on 1 procs for 300 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 = -3.04179863991 -3.04191437738 -3.04191437738 Force two-norm initial, final = 0.0222979 1.28062e-06 Force max component initial, final = 0.0215798 9.31818e-07 Final line search alpha, max atom move = 1 9.31818e-07 Iterations, force evaluations = 300 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7402 | 7.7402 | 7.7402 | 0.0 | 97.96 Neigh | 0.0049021 | 0.0049021 | 0.0049021 | 0.0 | 0.06 Comm | 0.038877 | 0.038877 | 0.038877 | 0.0 | 0.49 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.01 Other | | 0.1168 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146803 ave 146803 max 146803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146803 Ave neighs/atom = 1265.54 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 : 159844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159844 -3.0433918 -3.0433918 -5.7841007 0.82268149 -0.11418674 -18.060797 -3.0433918 0 159900 -3.0435428 -3.0435428 0.15663616 0.68164604 -0.32776592 0.11602836 -3.0435428 0 160000 -3.0435465 -3.0435465 -0.012437568 -0.0048361638 -0.16846599 0.13598945 -3.0435465 0 160100 -3.0435476 -3.0435476 0.061015103 0.10771326 0.10882515 -0.033493097 -3.0435476 0 160200 -3.043548 -3.043548 0.2403781 0.23195116 0.2695343 0.21964885 -3.043548 0 160300 -3.0435481 -3.0435481 0.00067685779 0.0067614119 -6.4072289e-05 -0.0046667663 -3.0435481 0 160400 -3.0435481 -3.0435481 -1.920827e-06 5.7343145e-06 -5.5216869e-06 -5.9751087e-06 -3.0435481 0 160447 -3.0435481 -3.0435481 -1.5175481e-07 -6.1158486e-06 1.1548725e-05 -5.8881404e-06 -3.0435481 0 Loop time of 13.5221 on 1 procs for 603 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04339176398 -3.04354806676 -3.04354806676 Force two-norm initial, final = 0.0256259 2.17699e-08 Force max component initial, final = 0.0248029 1.5853e-08 Final line search alpha, max atom move = 1 1.5853e-08 Iterations, force evaluations = 603 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.245 | 13.245 | 13.245 | 0.0 | 97.95 Neigh | 0.01164 | 0.01164 | 0.01164 | 0.0 | 0.09 Comm | 0.074718 | 0.074718 | 0.074718 | 0.0 | 0.55 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.01 Other | | 0.1894 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146725 ave 146725 max 146725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146725 Ave neighs/atom = 1264.87 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 : 160447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160447 -3.0452426 -3.0452426 -6.5765012 0.56204855 -0.058097456 -20.233455 -3.0452426 0 160500 -3.0454344 -3.0454344 1.1762862 0.86952922 1.9308559 0.72847331 -3.0454344 0 160600 -3.0454404 -3.0454404 -0.016504115 -0.39193068 0.18052941 0.16188892 -3.0454404 0 160700 -3.0454416 -3.0454416 -0.025464188 0.14559638 -0.19005409 -0.031934852 -3.0454416 0 160800 -3.0454422 -3.0454422 0.027721722 0.21171727 -0.52786247 0.39931037 -3.0454422 0 160900 -3.0454428 -3.0454428 -0.0065686669 -0.016758411 -0.050749905 0.047802315 -3.0454428 0 161000 -3.0454428 -3.0454428 0.0047211889 0.006941219 0.0038642685 0.0033580791 -3.0454428 0 161100 -3.0454428 -3.0454428 -0.00031465077 -0.00025438405 0.00031849946 -0.0010080677 -3.0454428 0 161150 -3.0454428 -3.0454428 -4.1929547e-06 -1.7898957e-05 -2.4305012e-05 2.9625105e-05 -3.0454428 0 Loop time of 17.5977 on 1 procs for 703 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0452426494 -3.0454427771 -3.0454427771 Force two-norm initial, final = 0.0286944 1.43997e-07 Force max component initial, final = 0.0277731 4.06652e-08 Final line search alpha, max atom move = 1 4.06652e-08 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.187 | 17.187 | 17.187 | 0.0 | 97.67 Neigh | 0.010322 | 0.010322 | 0.010322 | 0.0 | 0.06 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 0.63 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.01 Other | | 0.2886 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146865 ave 146865 max 146865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146865 Ave neighs/atom = 1266.08 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 : 161150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161150 -3.0473369 -3.0473369 -7.2424808 0.17765187 0.081517722 -21.986612 -3.0473369 0 161200 -3.0475725 -3.0475725 -2.2275747 -3.2618587 -3.2500263 -0.17083895 -3.0475725 0 161300 -3.0475787 -3.0475787 0.0026717567 0.0023948129 0.025951735 -0.020331278 -3.0475787 0 161400 -3.0475787 -3.0475787 0.0092540629 0.0120094 0.00090764137 0.014845148 -3.0475787 0 161500 -3.0475787 -3.0475787 -0.00050742419 -0.0012071444 0.00010347785 -0.00041860605 -3.0475787 0 161550 -3.0475787 -3.0475787 1.0004444e-06 -0.0001367789 0.00010130111 3.8479119e-05 -3.0475787 0 Loop time of 11.062 on 1 procs for 400 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0473369455 -3.04757874487 -3.04757874487 Force two-norm initial, final = 0.0311805 4.84477e-07 Force max component initial, final = 0.0301632 1.87518e-07 Final line search alpha, max atom move = 0.5 9.37591e-08 Iterations, force evaluations = 400 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.814 | 10.814 | 10.814 | 0.0 | 97.76 Neigh | 0.014489 | 0.014489 | 0.014489 | 0.0 | 0.13 Comm | 0.070025 | 0.070025 | 0.070025 | 0.0 | 0.63 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.01 Other | | 0.1623 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147040 ave 147040 max 147040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147040 Ave neighs/atom = 1267.59 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 : 161550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161550 -3.0496278 -3.0496278 -7.739088 -0.41926655 0.31185754 -23.109855 -3.0496278 0 161600 -3.0498841 -3.0498841 1.542161 0.66496541 1.8117669 2.1497506 -3.0498841 0 161700 -3.0498971 -3.0498971 -0.16605797 0.47574894 -0.45338456 -0.52053828 -3.0498971 0 161800 -3.0498992 -3.0498992 0.13905016 0.099178484 0.45484204 -0.13687006 -3.0498992 0 161900 -3.0499001 -3.0499001 0.018684719 0.12212047 -0.021541878 -0.044524432 -3.0499001 0 162000 -3.0499004 -3.0499004 0.015020453 0.046339846 -0.015102186 0.013823699 -3.0499004 0 162100 -3.0499004 -3.0499004 0.0083879612 0.0036512821 0.017219616 0.0042929855 -3.0499004 0 162200 -3.0499004 -3.0499004 0.0055844885 0.0090405005 0.0019772236 0.0057357414 -3.0499004 0 162300 -3.0499004 -3.0499004 -0.0017699628 -0.0020776551 -0.0045960316 0.0013637984 -3.0499004 0 162400 -3.0499004 -3.0499004 -0.00010098156 -7.5864667e-05 -0.00023637033 9.2903272e-06 -3.0499004 0 162500 -3.0499004 -3.0499004 -1.0020896e-06 -1.8522288e-07 -2.483448e-06 -3.3759785e-07 -3.0499004 0 162600 -3.0499004 -3.0499004 -2.111569e-08 1.0697149e-08 -6.4047547e-08 -9.9966714e-09 -3.0499004 0 162700 -3.0499004 -3.0499004 -3.2534585e-09 -1.2744902e-09 -7.9604778e-09 -5.2540758e-10 -3.0499004 0 162719 -3.0499004 -3.0499004 -6.2986076e-11 -1.1601721e-09 -8.6293076e-11 1.0575069e-09 -3.0499004 0 Loop time of 29.1286 on 1 procs for 1169 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 = -3.04962782689 -3.04990044508 -3.04990044508 Force two-norm initial, final = 0.0327903 2.64144e-12 Force max component initial, final = 0.0316858 1.58957e-12 Final line search alpha, max atom move = 1 1.58957e-12 Iterations, force evaluations = 1169 2333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.525 | 28.525 | 28.525 | 0.0 | 97.93 Neigh | 0.024438 | 0.024438 | 0.024438 | 0.0 | 0.08 Comm | 0.17347 | 0.17347 | 0.17347 | 0.0 | 0.60 Output | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.00 Modify | 0.0019426 | 0.0019426 | 0.0019426 | 0.0 | 0.01 Other | | 0.4028 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147129 ave 147129 max 147129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147129 Ave neighs/atom = 1268.35 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162719 -3.0520165 -3.0520165 -7.8892868 -1.2558853 0.72333245 -23.135307 -3.0520165 0 162800 -3.0522846 -3.0522846 0.85893335 1.1362763 0.10906881 1.331455 -3.0522846 0 162900 -3.0522946 -3.0522946 0.077253342 0.24615067 0.017588537 -0.031979182 -3.0522946 0 163000 -3.0522949 -3.0522949 0.0079681189 0.01453066 -0.013743674 0.023117371 -3.0522949 0 163100 -3.0522949 -3.0522949 -0.0046955655 -0.0095010188 -0.0031541192 -0.0014315585 -3.0522949 0 163200 -3.0522949 -3.0522949 -0.0019546953 -0.00026941352 -0.0027309462 -0.0028637263 -3.0522949 0 163300 -3.0522949 -3.0522949 -4.7185389e-05 3.329039e-05 -2.3815256e-05 -0.0001510313 -3.0522949 0 163331 -3.0522949 -3.0522949 -9.0855854e-06 1.2076826e-05 -1.3659533e-05 -2.567405e-05 -3.0522949 0 Loop time of 15.422 on 1 procs for 612 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 = -3.05201645513 -3.05229492602 -3.05229492602 Force two-norm initial, final = 0.0328944 5.59545e-08 Force max component initial, final = 0.0317016 3.51833e-08 Final line search alpha, max atom move = 0.5 1.75917e-08 Iterations, force evaluations = 612 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.102 | 15.102 | 15.102 | 0.0 | 97.92 Neigh | 0.02979 | 0.02979 | 0.02979 | 0.0 | 0.19 Comm | 0.089935 | 0.089935 | 0.089935 | 0.0 | 0.58 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.01 Other | | 0.199 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147221 ave 147221 max 147221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147221 Ave neighs/atom = 1269.15 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 : 163331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163331 -3.0543271 -3.0543271 -7.4888239 -2.2637598 1.347716 -21.550428 -3.0543271 0 163400 -3.0545656 -3.0545656 -0.78265695 -1.405176 -0.1386877 -0.80410719 -3.0545656 0 163500 -3.0545725 -3.0545725 0.12895595 0.22657971 0.2216304 -0.061342254 -3.0545725 0 163600 -3.0545727 -3.0545727 0.084170778 0.065801832 0.085570392 0.10114011 -3.0545727 0 163700 -3.0545727 -3.0545727 -0.0082856677 -0.036059372 0.004020725 0.0071816444 -3.0545727 0 163800 -3.0545727 -3.0545727 -0.0030772237 -0.0031141045 0.0031698379 -0.0092874044 -3.0545727 0 163900 -3.0545727 -3.0545727 -0.0034422311 0.00019856982 -0.0026141343 -0.0079111288 -3.0545727 0 164000 -3.0545727 -3.0545727 -0.00034761322 6.4451047e-06 -0.00048387704 -0.00056540771 -3.0545727 0 164037 -3.0545727 -3.0545727 4.55368e-08 1.9102517e-06 -4.8524325e-07 -1.2883981e-06 -3.0545727 0 Loop time of 18.859 on 1 procs for 706 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05432712186 -3.05457273425 -3.05457273425 Force two-norm initial, final = 0.030817 1.35185e-07 Force max component initial, final = 0.0295126 3.69541e-08 Final line search alpha, max atom move = 0.5 1.8477e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.345 | 18.345 | 18.345 | 0.0 | 97.27 Neigh | 0.086104 | 0.086104 | 0.086104 | 0.0 | 0.46 Comm | 0.12177 | 0.12177 | 0.12177 | 0.0 | 0.65 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.01 Other | | 0.3049 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147230 ave 147230 max 147230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147230 Ave neighs/atom = 1269.22 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 : 164037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164037 -3.0563051 -3.0563051 -6.3287933 -3.3798868 2.2346147 -17.841108 -3.0563051 0 164100 -3.0564741 -3.0564741 0.49983456 0.61975005 -1.3986069 2.2783605 -3.0564741 0 164200 -3.0564772 -3.0564772 0.06846418 0.22517878 0.041931462 -0.061717699 -3.0564772 0 164300 -3.0564773 -3.0564773 0.00011250396 0.0016517107 -0.00096806442 -0.0003461344 -3.0564773 0 164400 -3.0564773 -3.0564773 -2.0597705e-07 -6.9428688e-06 -1.1860148e-06 7.5109524e-06 -3.0564773 0 164401 -3.0564773 -3.0564773 -2.0597705e-07 -6.9428688e-06 -1.1860148e-06 7.5109524e-06 -3.0564773 0 Loop time of 9.19969 on 1 procs for 364 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 = -3.05630510854 -3.05647729488 -3.05647729488 Force two-norm initial, final = 0.0259677 1.61696e-07 Force max component initial, final = 0.0244198 3.81831e-08 Final line search alpha, max atom move = 0.5 1.90915e-08 Iterations, force evaluations = 364 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9689 | 8.9689 | 8.9689 | 0.0 | 97.49 Neigh | 0.011851 | 0.011851 | 0.011851 | 0.0 | 0.13 Comm | 0.047831 | 0.047831 | 0.047831 | 0.0 | 0.52 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.01 Other | | 0.1702 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147318 ave 147318 max 147318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147318 Ave neighs/atom = 1269.98 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 : 164401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164401 -3.0576675 -3.0576675 -4.3466454 -4.3810772 3.3060169 -11.964876 -3.0576675 0 164500 -3.0577482 -3.0577482 0.25664898 0.24195497 0.68134471 -0.15335273 -3.0577482 0 164600 -3.0577502 -3.0577502 0.091152068 0.11865113 0.2449039 -0.090098835 -3.0577502 0 164700 -3.0577507 -3.0577507 0.075243852 0.032637459 0.19579262 -0.0026985253 -3.0577507 0 164800 -3.0577508 -3.0577508 0.063580053 0.087818872 0.063663185 0.039258104 -3.0577508 0 164900 -3.0577508 -3.0577508 -0.0048112243 -0.01141253 -0.0068961416 0.003874999 -3.0577508 0 165000 -3.0577508 -3.0577508 -0.0016683418 0.00065810275 -0.00035160583 -0.0053115225 -3.0577508 0 165100 -3.0577508 -3.0577508 0.0062914792 0.0054927295 0.0049126943 0.008469014 -3.0577508 0 165200 -3.0577508 -3.0577508 -0.00017118788 -0.00041653678 0.00031647869 -0.00041350555 -3.0577508 0 165300 -3.0577508 -3.0577508 -1.6288437e-06 0.00024420027 -5.9523316e-06 -0.00024313447 -3.0577508 0 165366 -3.0577508 -3.0577508 -1.0903153e-05 1.7845438e-07 -7.3009123e-05 4.012121e-05 -3.0577508 0 Loop time of 25.871 on 1 procs for 965 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05766751771 -3.05775082325 -3.05775082325 Force two-norm initial, final = 0.01865 1.34502e-07 Force max component initial, final = 0.0163699 9.9845e-08 Final line search alpha, max atom move = 1 9.9845e-08 Iterations, force evaluations = 965 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.247 | 25.247 | 25.247 | 0.0 | 97.59 Neigh | 0.01514 | 0.01514 | 0.01514 | 0.0 | 0.06 Comm | 0.20507 | 0.20507 | 0.20507 | 0.0 | 0.79 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.017461 | 0.017461 | 0.017461 | 0.0 | 0.07 Other | | 0.3864 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147362 ave 147362 max 147362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147362 Ave neighs/atom = 1270.36 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 : 165366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165366 -3.0582247 -3.0582247 -1.7390749 -5.0014618 4.3920173 -4.6077804 -3.0582247 0 165400 -3.0582431 -3.0582431 0.08035024 -0.40336968 -0.12636042 0.77078082 -3.0582431 0 165500 -3.058246 -3.058246 -0.093370488 -0.031314158 -0.2522718 0.0034744978 -3.058246 0 165600 -3.0582465 -3.0582465 -0.086987455 -0.032465211 -0.14036442 -0.088132739 -3.0582465 0 165700 -3.0582467 -3.0582467 -0.084883154 -0.056926852 -0.092956626 -0.10476598 -3.0582467 0 165800 -3.0582468 -3.0582468 -0.05131175 -0.031383608 -0.033344111 -0.089207532 -3.0582468 0 165900 -3.0582468 -3.0582468 -0.0020442935 -0.0027181568 -0.002972496 -0.00044222783 -3.0582468 0 165917 -3.0582468 -3.0582468 -1.172655e-05 0.00015554788 0.00022927253 -0.00042000006 -3.0582468 0 Loop time of 13.5792 on 1 procs for 551 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05822472116 -3.0582467625 -3.0582467625 Force two-norm initial, final = 0.0113468 7.30723e-07 Force max component initial, final = 0.00684092 5.74485e-07 Final line search alpha, max atom move = 1 5.74485e-07 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.321 | 13.321 | 13.321 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084343 | 0.084343 | 0.084343 | 0.0 | 0.62 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.01 Other | | 0.1725 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147278 ave 147278 max 147278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147278 Ave neighs/atom = 1269.64 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 : 165917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165917 -3.0579961 -3.0579961 0.86345045 -5.1594911 5.1886404 2.5612021 -3.0579961 0 166000 -3.0580072 -3.0580072 0.31889519 0.44337745 0.27078002 0.2425281 -3.0580072 0 166100 -3.0580075 -3.0580075 0.045364688 0.10900154 -0.03653508 0.063627604 -3.0580075 0 166200 -3.0580076 -3.0580076 -0.053019772 -0.034186051 -0.10820406 -0.016669199 -3.0580076 0 166300 -3.0580076 -3.0580076 0.0020802345 0.00017724726 -0.00044572947 0.0065091857 -3.0580076 0 166400 -3.0580076 -3.0580076 0.0016414732 0.00050954265 0.00056919445 0.0038456824 -3.0580076 0 166500 -3.0580076 -3.0580076 6.557091e-06 -8.3372118e-05 -4.7153703e-05 0.00015019709 -3.0580076 0 166600 -3.0580076 -3.0580076 -3.3528149e-06 -5.9402469e-05 -8.4143517e-05 0.00013348754 -3.0580076 0 166638 -3.0580076 -3.0580076 4.3288434e-07 -2.9910029e-06 -1.1601683e-06 5.4498242e-06 -3.0580076 0 Loop time of 21.5997 on 1 procs for 721 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 = -3.05799612995 -3.05800756883 -3.05800756883 Force two-norm initial, final = 0.0107532 1.45632e-08 Force max component initial, final = 0.00709619 7.45325e-09 Final line search alpha, max atom move = 0.5 3.72662e-09 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.742 | 19.742 | 19.742 | 0.0 | 91.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42897 | 0.42897 | 0.42897 | 0.0 | 1.99 Output | 0.020181 | 0.020181 | 0.020181 | 0.0 | 0.09 Modify | 0.12764 | 0.12764 | 0.12764 | 0.0 | 0.59 Other | | 1.281 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147302 ave 147302 max 147302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147302 Ave neighs/atom = 1269.84 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 : 166638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166638 -3.0570405 -3.0570405 3.4808375 0.65055027 0.27612403 9.5158381 -3.0570405 0 166700 -3.0570822 -3.0570822 -0.075811196 -0.34693649 -0.10712023 0.22662314 -3.0570822 0 166800 -3.0570828 -3.0570828 0.060472669 0.053052789 0.048776475 0.079588741 -3.0570828 0 166900 -3.0570829 -3.0570829 -0.0063059702 0.03211588 0.010367164 -0.061400954 -3.0570829 0 167000 -3.0570829 -3.0570829 0.0012064606 0.004760911 0.0058884753 -0.0070300045 -3.0570829 0 167100 -3.0570829 -3.0570829 0.00087631721 0.0030975364 0.0038140528 -0.0042826376 -3.0570829 0 167200 -3.0570829 -3.0570829 -0.00026765132 0.00022198693 0.00039903642 -0.0014239773 -3.0570829 0 167300 -3.0570829 -3.0570829 -6.8729872e-06 -3.538547e-06 -2.2066214e-06 -1.4873793e-05 -3.0570829 0 167400 -3.0570829 -3.0570829 6.3612378e-07 1.1322709e-06 -2.1491401e-07 9.9101444e-07 -3.0570829 0 167500 -3.0570829 -3.0570829 3.46287e-10 6.5048121e-09 3.9900377e-09 -9.4559888e-09 -3.0570829 0 167600 -3.0570829 -3.0570829 -2.3243567e-10 -2.9880699e-12 -4.571829e-10 -2.3713603e-10 -3.0570829 0 167602 -3.0570829 -3.0570829 -3.1255745e-10 -1.9369699e-09 8.6170899e-10 1.375886e-10 -3.0570829 0 Loop time of 21.7271 on 1 procs for 964 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05704047567 -3.0570828745 -3.0570828745 Force two-norm initial, final = 0.013578 2.97873e-12 Force max component initial, final = 0.0130149 2.64977e-12 Final line search alpha, max atom move = 1 2.64977e-12 Iterations, force evaluations = 964 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.285 | 21.285 | 21.285 | 0.0 | 97.96 Neigh | 0.021695 | 0.021695 | 0.021695 | 0.0 | 0.10 Comm | 0.10483 | 0.10483 | 0.10483 | 0.0 | 0.48 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.01 Other | | 0.3145 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147350 ave 147350 max 147350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147350 Ave neighs/atom = 1270.26 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 : 167602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167602 -3.0561089 -3.0561089 3.4593737 -4.4459435 4.9983256 9.825739 -3.0561089 0 167700 -3.0561555 -3.0561555 0.20330315 0.51720743 0.083570775 0.0091312302 -3.0561555 0 167800 -3.0561556 -3.0561556 -0.0032760824 0.0086646402 0.0024109259 -0.020903813 -3.0561556 0 167900 -3.0561556 -3.0561556 -0.026065908 -0.020527475 -0.036958536 -0.020711714 -3.0561556 0 168000 -3.0561556 -3.0561556 1.6618232e-06 0.00015616273 -5.7685581e-05 -9.3491683e-05 -3.0561556 0 168100 -3.0561556 -3.0561556 -0.00065851044 -0.00092612224 -0.0009313932 -0.00011801587 -3.0561556 0 168200 -3.0561556 -3.0561556 1.0981742e-06 7.4303064e-07 3.8659055e-07 2.1649014e-06 -3.0561556 0 168300 -3.0561556 -3.0561556 1.8148538e-08 3.0252917e-08 3.9596222e-08 -1.5403524e-08 -3.0561556 0 168313 -3.0561556 -3.0561556 -9.337738e-12 1.8876117e-09 4.3794795e-10 -2.3535729e-09 -3.0561556 0 Loop time of 18.3826 on 1 procs for 711 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 = -3.05610890806 -3.05615559893 -3.05615559893 Force two-norm initial, final = 0.016722 4.99624e-11 Force max component initial, final = 0.0134414 1.36407e-11 Final line search alpha, max atom move = 0.5 6.82035e-12 Iterations, force evaluations = 711 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.985 | 17.985 | 17.985 | 0.0 | 97.84 Neigh | 0.043074 | 0.043074 | 0.043074 | 0.0 | 0.23 Comm | 0.089671 | 0.089671 | 0.089671 | 0.0 | 0.49 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.00 Other | | 0.264 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 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 : 168313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168313 -3.0549399 -3.0549399 4.3920443 -3.9145284 4.7569115 12.33375 -3.0549399 0 168400 -3.0550066 -3.0550066 -0.016789141 0.29755359 -0.43263111 0.084710101 -3.0550066 0 168500 -3.0550079 -3.0550079 0.04168872 0.015833652 0.026074859 0.083157649 -3.0550079 0 168600 -3.055008 -3.055008 0.023820582 0.020125772 0.019304354 0.032031621 -3.055008 0 168700 -3.055008 -3.055008 -0.00103605 -0.0031188638 -0.00046963442 0.00048034833 -3.055008 0 168800 -3.055008 -3.055008 0.0022454375 0.0018692782 0.00093711977 0.0039299144 -3.055008 0 168900 -3.055008 -3.055008 0.00055337314 0.00044786058 0.00092144751 0.00029081134 -3.055008 0 169000 -3.055008 -3.055008 -4.6216269e-05 2.5800037e-05 -1.3985064e-05 -0.00015046378 -3.055008 0 169019 -3.055008 -3.055008 -1.2124213e-08 4.053901e-07 -1.3395353e-07 -3.0780921e-07 -3.055008 0 Loop time of 14.9876 on 1 procs for 706 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05493994295 -3.05500796832 -3.05500796832 Force two-norm initial, final = 0.0194552 2.32989e-08 Force max component initial, final = 0.0168756 4.8475e-09 Final line search alpha, max atom move = 0.5 2.42375e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.663 | 14.663 | 14.663 | 0.0 | 97.83 Neigh | 0.013245 | 0.013245 | 0.013245 | 0.0 | 0.09 Comm | 0.092035 | 0.092035 | 0.092035 | 0.0 | 0.61 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.01 Other | | 0.2186 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147218 ave 147218 max 147218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147218 Ave neighs/atom = 1269.12 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 : 169019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169019 -3.0537695 -3.0537695 4.5129251 -3.3126414 4.173871 12.677546 -3.0537695 0 169100 -3.0538393 -3.0538393 -0.018425528 -0.082781595 0.075198947 -0.047693937 -3.0538393 0 169200 -3.0538398 -3.0538398 -0.0029703592 0.010807746 -0.0027800834 -0.01693874 -3.0538398 0 169300 -3.0538398 -3.0538398 -0.0024511724 -0.001469391 -0.014646016 0.0087618897 -3.0538398 0 169374 -3.0538398 -3.0538398 1.8486046e-07 7.8018495e-06 -1.0559849e-05 3.3125811e-06 -3.0538398 0 Loop time of 7.2091 on 1 procs for 355 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05376947162 -3.05383978376 -3.05383978376 Force two-norm initial, final = 0.0194367 2.12013e-07 Force max component initial, final = 0.0173504 3.98895e-08 Final line search alpha, max atom move = 0.5 1.99447e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0379 | 7.0379 | 7.0379 | 0.0 | 97.63 Neigh | 0.029208 | 0.029208 | 0.029208 | 0.0 | 0.41 Comm | 0.037951 | 0.037951 | 0.037951 | 0.0 | 0.53 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.01 Other | | 0.1035 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147386 ave 147386 max 147386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147386 Ave neighs/atom = 1270.57 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 : 169374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169374 -3.0527257 -3.0527257 4.0966949 -2.6687108 3.4367714 11.522024 -3.0527257 0 169400 -3.0527795 -3.0527795 -0.050157615 -0.025680542 -0.58823065 0.46343835 -3.0527795 0 169500 -3.0527837 -3.0527837 -0.07350816 -0.1707113 0.044085948 -0.093899127 -3.0527837 0 169600 -3.0527837 -3.0527837 -0.00188502 0.015547443 -0.014022766 -0.0071797365 -3.0527837 0 169700 -3.0527838 -3.0527838 -7.05511e-05 -0.00022909886 -0.00049575822 0.00051320378 -3.0527838 0 169730 -3.0527838 -3.0527838 -2.8954347e-06 -2.2194956e-05 -3.5021197e-06 1.7010772e-05 -3.0527838 0 Loop time of 8.43204 on 1 procs for 356 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05272573068 -3.05278375143 -3.05278375143 Force two-norm initial, final = 0.0174241 3.94237e-07 Force max component initial, final = 0.0157732 9.04924e-08 Final line search alpha, max atom move = 0.5 4.52462e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2038 | 8.2038 | 8.2038 | 0.0 | 97.29 Neigh | 0.0091896 | 0.0091896 | 0.0091896 | 0.0 | 0.11 Comm | 0.063512 | 0.063512 | 0.063512 | 0.0 | 0.75 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.01 Other | | 0.155 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147370 ave 147370 max 147370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147370 Ave neighs/atom = 1270.43 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 : 169730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169730 -3.0518785 -3.0518785 3.3668975 -2.0289027 2.6623835 9.4672117 -3.0518785 0 169800 -3.0519179 -3.0519179 -0.050008701 0.14590586 0.037189235 -0.3331212 -3.0519179 0 169900 -3.0519181 -3.0519181 0.0081482489 0.013752154 0.0073214445 0.0033711482 -3.0519181 0 170000 -3.0519181 -3.0519181 0.0016506684 0.0016359924 0.0016333262 0.0016826867 -3.0519181 0 170100 -3.0519181 -3.0519181 0.00068892212 -0.00062051557 0.0016901654 0.00099711654 -3.0519181 0 170200 -3.0519181 -3.0519181 -0.00031679342 -0.0003534284 -0.0002301564 -0.00036679547 -3.0519181 0 170300 -3.0519181 -3.0519181 5.3196414e-05 3.9879247e-05 7.1541956e-05 4.8168037e-05 -3.0519181 0 170400 -3.0519181 -3.0519181 -1.5667085e-05 -1.611505e-05 -3.4179662e-05 3.2934574e-06 -3.0519181 0 170500 -3.0519181 -3.0519181 -1.284897e-06 -2.4904679e-06 -8.722908e-08 -1.2769941e-06 -3.0519181 0 170600 -3.0519181 -3.0519181 -9.4101311e-08 -2.1716461e-08 -3.8009222e-08 -2.2257825e-07 -3.0519181 0 170700 -3.0519181 -3.0519181 7.1868111e-08 -7.8284296e-08 2.4119075e-07 5.2697878e-08 -3.0519181 0 170787 -3.0519181 -3.0519181 1.4810194e-10 -1.2305632e-10 2.5296716e-10 3.1439499e-10 -3.0519181 0 Loop time of 25.7466 on 1 procs for 1057 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05187848418 -3.05191808272 -3.05191808272 Force two-norm initial, final = 0.0142157 6.50199e-12 Force max component initial, final = 0.0129634 1.31686e-12 Final line search alpha, max atom move = 0.5 6.5843e-13 Iterations, force evaluations = 1057 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.223 | 25.223 | 25.223 | 0.0 | 97.97 Neigh | 0.0092921 | 0.0092921 | 0.0092921 | 0.0 | 0.04 Comm | 0.14155 | 0.14155 | 0.14155 | 0.0 | 0.55 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0013735 | 0.0013735 | 0.0013735 | 0.0 | 0.01 Other | | 0.3709 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147518 ave 147518 max 147518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147518 Ave neighs/atom = 1271.71 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 : 170787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170787 -3.0512629 -3.0512629 2.4620515 -1.4054309 1.8627513 6.9288341 -3.0512629 0 170800 -3.0512808 -3.0512808 1.5079103 2.2551254 1.9238806 0.34472508 -3.0512808 0 170900 -3.0512847 -3.0512847 0.019331375 0.049837948 -0.009411316 0.017567493 -3.0512847 0 171000 -3.0512848 -3.0512848 -0.0064782456 -0.011408982 -0.0028075342 -0.0052182207 -3.0512848 0 171100 -3.0512848 -3.0512848 -7.5161236e-06 -1.8867769e-05 6.8904568e-05 -7.258517e-05 -3.0512848 0 171117 -3.0512848 -3.0512848 0.00015015278 0.00023607742 0.00030327269 -8.8891776e-05 -3.0512848 0 Loop time of 7.06904 on 1 procs for 330 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05126289772 -3.05128475584 -3.05128475584 Force two-norm initial, final = 0.0103604 5.52508e-07 Force max component initial, final = 0.00948963 4.15414e-07 Final line search alpha, max atom move = 1 4.15414e-07 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9224 | 6.9224 | 6.9224 | 0.0 | 97.93 Neigh | 0.0058541 | 0.0058541 | 0.0058541 | 0.0 | 0.08 Comm | 0.037351 | 0.037351 | 0.037351 | 0.0 | 0.53 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.01 Other | | 0.1028 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147474 ave 147474 max 147474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147474 Ave neighs/atom = 1271.33 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 : 171117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171117 -3.0508959 -3.0508959 1.4763449 -0.81175659 1.0895644 4.1512269 -3.0508959 0 171200 -3.0509042 -3.0509042 -0.10781028 -0.025224287 -0.03905159 -0.25915496 -3.0509042 0 171300 -3.0509045 -3.0509045 -0.044095528 0.019875724 0.0058451858 -0.15800749 -3.0509045 0 171400 -3.0509045 -3.0509045 -0.018964953 0.0088041534 0.0024481233 -0.068147136 -3.0509045 0 171500 -3.0509045 -3.0509045 -0.00031658799 -0.062119865 0.04198609 0.019184011 -3.0509045 0 171600 -3.0509045 -3.0509045 0.0062980647 0.0013025872 0.019654743 -0.0020631361 -3.0509045 0 171681 -3.0509045 -3.0509045 4.776436e-05 -0.00020260821 0.00043012937 -8.4228072e-05 -3.0509045 0 Loop time of 11.9725 on 1 procs for 564 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 = -3.05089589189 -3.05090453979 -3.05090453979 Force two-norm initial, final = 0.00620892 6.67184e-07 Force max component initial, final = 0.00568635 5.8924e-07 Final line search alpha, max atom move = 1 5.8924e-07 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.731 | 11.731 | 11.731 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072572 | 0.072572 | 0.072572 | 0.0 | 0.61 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.01 Other | | 0.1676 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147522 ave 147522 max 147522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147522 Ave neighs/atom = 1271.74 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 : 171681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171681 -3.0507844 -3.0507844 0.46342614 -0.24355399 0.34454467 1.2892877 -3.0507844 0 171700 -3.0507859 -3.0507859 -0.21648232 -0.12930158 -0.5223328 0.0021874332 -3.0507859 0 171800 -3.0507862 -3.0507862 -0.033234632 -0.1393271 0.011892794 0.027730407 -3.0507862 0 171900 -3.0507863 -3.0507863 -0.0029120927 0.00077338925 -0.022460768 0.012951101 -3.0507863 0 172000 -3.0507863 -3.0507863 -0.00038867425 -0.016107497 -0.0019467799 0.016888254 -3.0507863 0 172039 -3.0507863 -3.0507863 1.1238582e-06 0.00011157608 7.1438681e-06 -0.00011534838 -3.0507863 0 Loop time of 9.12952 on 1 procs for 358 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 = -3.05078440499 -3.05078628246 -3.05078628246 Force two-norm initial, final = 0.0020111 2.76674e-07 Force max component initial, final = 0.00176623 1.58019e-07 Final line search alpha, max atom move = 0.5 7.90094e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9629 | 8.9629 | 8.9629 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042531 | 0.042531 | 0.042531 | 0.0 | 0.47 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.01 Other | | 0.1235 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147546 ave 147546 max 147546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147546 Ave neighs/atom = 1271.95 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 : 172039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172039 -3.0509301 -3.0509301 -0.53621297 0.30913113 -0.38830474 -1.5294653 -3.0509301 0 172100 -3.0509322 -3.0509322 -0.0090523203 -0.023468309 0.013531568 -0.017220219 -3.0509322 0 172200 -3.0509323 -3.0509323 -0.0061583577 -0.044022888 0.028274135 -0.0027263199 -3.0509323 0 172300 -3.0509323 -3.0509323 -0.0036852608 -0.0043383815 -0.010381846 0.0036644449 -3.0509323 0 172400 -3.0509323 -3.0509323 0.000234702 0.00052353212 0.00037205076 -0.00019147689 -3.0509323 0 172500 -3.0509323 -3.0509323 7.9873673e-05 -0.00025535372 0.00034883969 0.00014613505 -3.0509323 0 172600 -3.0509323 -3.0509323 -2.491448e-05 -2.7590886e-05 -2.5887669e-05 -2.1264885e-05 -3.0509323 0 172700 -3.0509323 -3.0509323 3.9396823e-07 2.8922593e-06 -1.6887515e-06 -2.1603067e-08 -3.0509323 0 172758 -3.0509323 -3.0509323 -8.0311853e-08 -1.2134186e-07 -6.3636553e-08 -5.5957142e-08 -3.0509323 0 Loop time of 15.9246 on 1 procs for 719 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05093009687 -3.05093230088 -3.05093230088 Force two-norm initial, final = 0.00234884 4.24955e-10 Force max component initial, final = 0.00209532 1.66228e-10 Final line search alpha, max atom move = 0.5 8.31138e-11 Iterations, force evaluations = 719 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.585 | 15.585 | 15.585 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078011 | 0.078011 | 0.078011 | 0.0 | 0.49 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.01 Other | | 0.2605 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147526 ave 147526 max 147526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147526 Ave neighs/atom = 1271.78 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 : 172758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172758 -3.0513305 -3.0513305 -1.4896446 0.86757979 -1.0946602 -4.2418535 -3.0513305 0 172800 -3.0513394 -3.0513394 -0.17013045 0.27098872 -0.65348864 -0.12789143 -3.0513394 0 172900 -3.0513398 -3.0513398 -0.017469055 -0.019855599 -0.018766151 -0.013785414 -3.0513398 0 173000 -3.0513398 -3.0513398 0.017379613 0.032463069 -0.0053622562 0.025038025 -3.0513398 0 173066 -3.0513398 -3.0513398 -0.00051466628 -0.0012656247 4.32194e-05 -0.00032159349 -3.0513398 0 Loop time of 5.92773 on 1 procs for 308 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05133045095 -3.0513398331 -3.0513398331 Force two-norm initial, final = 0.0063423 1.82299e-06 Force max component initial, final = 0.00581101 1.73359e-06 Final line search alpha, max atom move = 1 1.73359e-06 Iterations, force evaluations = 308 615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8005 | 5.8005 | 5.8005 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031849 | 0.031849 | 0.031849 | 0.0 | 0.54 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.01 Other | | 0.09495 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147502 ave 147502 max 147502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147502 Ave neighs/atom = 1271.57 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 : 173066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173066 -3.0519765 -3.0519765 -2.3925742 1.3702872 -1.7906216 -6.7573882 -3.0519765 0 173100 -3.0519973 -3.0519973 -1.2450847 -1.5590466 -1.3724929 -0.80371466 -3.0519973 0 173200 -3.0519989 -3.0519989 -0.049275439 -0.049052221 -0.070604291 -0.028169803 -3.0519989 0 173300 -3.0519989 -3.0519989 0.0024805932 0.0018173171 -0.0048010632 0.010425526 -3.0519989 0 173394 -3.0519989 -3.0519989 -0.00010445004 -3.6760523e-05 -7.7411626e-05 -0.00019917796 -3.0519989 0 Loop time of 6.47177 on 1 procs for 328 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05197647483 -3.05199891154 -3.05199891154 Force two-norm initial, final = 0.0100907 3.29654e-07 Force max component initial, final = 0.00925616 2.72836e-07 Final line search alpha, max atom move = 1 2.72836e-07 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3251 | 6.3251 | 6.3251 | 0.0 | 97.73 Neigh | 0.0042119 | 0.0042119 | 0.0042119 | 0.0 | 0.07 Comm | 0.034043 | 0.034043 | 0.034043 | 0.0 | 0.53 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.01 Other | | 0.1079 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147546 ave 147546 max 147546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147546 Ave neighs/atom = 1271.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173394 -3.0528481 -3.0528481 -3.1520299 1.9366262 -2.4740513 -8.9186645 -3.0528481 0 173400 -3.0528749 -3.0528749 -0.98670571 -1.3229826 -0.89307296 -0.74406153 -3.0528749 0 173500 -3.052886 -3.052886 0.32086413 -0.15066867 0.42305065 0.69021041 -3.052886 0 173600 -3.0528871 -3.0528871 0.021782326 0.015783052 0.17957731 -0.13001338 -3.0528871 0 173700 -3.0528872 -3.0528872 -0.033095773 -0.057961198 -0.027555419 -0.0137707 -3.0528872 0 173800 -3.0528873 -3.0528873 0.0055846475 -0.0018626348 0.0058017693 0.012814808 -3.0528873 0 173900 -3.0528873 -3.0528873 0.006842672 0.0062322655 0.011735469 0.0025602811 -3.0528873 0 174000 -3.0528873 -3.0528873 7.321446e-05 -3.976008e-05 0.0026734724 -0.002414069 -3.0528873 0 174100 -3.0528873 -3.0528873 0.00080818934 0.00079394586 0.00092366871 0.00070695345 -3.0528873 0 174200 -3.0528873 -3.0528873 0.00050908979 0.00097581579 0.00041296583 0.00013848773 -3.0528873 0 174297 -3.0528873 -3.0528873 7.5100975e-05 0.000241642 0.00015307863 -0.00016941771 -3.0528873 0 Loop time of 21.0158 on 1 procs for 903 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 = -3.05284813951 -3.05288726836 -3.05288726836 Force two-norm initial, final = 0.0133841 4.56752e-07 Force max component initial, final = 0.0122147 3.30852e-07 Final line search alpha, max atom move = 1 3.30852e-07 Iterations, force evaluations = 903 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.568 | 20.568 | 20.568 | 0.0 | 97.87 Neigh | 0.0041769 | 0.0041769 | 0.0041769 | 0.0 | 0.02 Comm | 0.095125 | 0.095125 | 0.095125 | 0.0 | 0.45 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.013403 | 0.013403 | 0.013403 | 0.0 | 0.06 Other | | 0.3349 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147594 ave 147594 max 147594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147594 Ave neighs/atom = 1272.36 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174297 -3.0539045 -3.0539045 -3.7680073 2.4564239 -3.1367423 -10.623704 -3.0539045 0 174300 -3.0539111 -3.0539111 2.7233241 -5.4674484 5.7540465 7.8833743 -3.0539111 0 174400 -3.0539586 -3.0539586 0.2785928 0.81718998 -0.038081663 0.056670093 -3.0539586 0 174500 -3.0539602 -3.0539602 -0.14336603 -0.10936875 -0.32511467 0.0043853205 -3.0539602 0 174600 -3.0539602 -3.0539602 0.050574349 0.072003256 0.019766124 0.059953667 -3.0539602 0 174700 -3.0539603 -3.0539603 -0.0099782232 0.0047681628 -0.0058151452 -0.028887687 -3.0539603 0 174800 -3.0539603 -3.0539603 -0.0016805736 -0.0012762358 -0.0029409312 -0.00082455384 -3.0539603 0 174900 -3.0539603 -3.0539603 2.6386012e-06 5.8723329e-06 -6.6736673e-06 8.7171379e-06 -3.0539603 0 175000 -3.0539603 -3.0539603 -6.8906642e-08 8.2775231e-07 -1.03636e-06 1.887742e-09 -3.0539603 0 175006 -3.0539603 -3.0539603 -6.4007635e-09 -1.9992306e-08 -4.6084735e-08 4.6874751e-08 -3.0539603 0 Loop time of 15.1666 on 1 procs for 709 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 = -3.05390454666 -3.05396026038 -3.05396026038 Force two-norm initial, final = 0.0160463 1.4382e-09 Force max component initial, final = 0.0145468 3.35726e-10 Final line search alpha, max atom move = 0.5 1.67863e-10 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.83 | 14.83 | 14.83 | 0.0 | 97.78 Neigh | 0.0050581 | 0.0050581 | 0.0050581 | 0.0 | 0.03 Comm | 0.083575 | 0.083575 | 0.083575 | 0.0 | 0.55 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.01 Other | | 0.2463 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147614 ave 147614 max 147614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147614 Ave neighs/atom = 1272.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175006 -3.0550692 -3.0550692 -4.0657076 3.0067337 -3.7480101 -11.455846 -3.0550692 0 175100 -3.0551327 -3.0551327 -0.36222309 -1.0235538 0.16856117 -0.23167667 -3.0551327 0 175200 -3.0551349 -3.0551349 0.16660994 -0.031528586 0.32481912 0.2065393 -3.0551349 0 175300 -3.055135 -3.055135 -0.047071488 -0.068644632 0.0078906274 -0.08046046 -3.055135 0 175400 -3.055135 -3.055135 0.0043721073 0.0030173068 0.0033416675 0.0067573477 -3.055135 0 175500 -3.0551351 -3.0551351 0.00099345091 0.0013174584 0.0020665925 -0.00040369814 -3.0551351 0 175600 -3.0551351 -3.0551351 0.0006054821 0.0010113022 0.00085368149 -4.8537344e-05 -3.0551351 0 175700 -3.0551351 -3.0551351 0.000210278 0.00023826045 0.00014471012 0.00024786342 -3.0551351 0 175800 -3.0551351 -3.0551351 -9.6511579e-06 -1.2910799e-05 -1.7480313e-05 1.4376383e-06 -3.0551351 0 175900 -3.0551351 -3.0551351 7.3431878e-07 7.6703508e-07 9.9583707e-07 4.4008419e-07 -3.0551351 0 176000 -3.0551351 -3.0551351 -2.1864692e-07 -1.6982443e-07 -2.3853849e-07 -2.4757785e-07 -3.0551351 0 176063 -3.0551351 -3.0551351 6.7966586e-11 2.5082897e-12 1.4197989e-10 5.9411582e-11 -3.0551351 0 Loop time of 24.4747 on 1 procs for 1057 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 = -3.0550692278 -3.05513505305 -3.05513505305 Force two-norm initial, final = 0.017554 3.47609e-12 Force max component initial, final = 0.0156823 8.83266e-13 Final line search alpha, max atom move = 0.5 4.41633e-13 Iterations, force evaluations = 1057 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.984 | 23.984 | 23.984 | 0.0 | 98.00 Neigh | 0.0094628 | 0.0094628 | 0.0094628 | 0.0 | 0.04 Comm | 0.11912 | 0.11912 | 0.11912 | 0.0 | 0.49 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.00 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.01 Other | | 0.3603 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147474 ave 147474 max 147474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147474 Ave neighs/atom = 1271.33 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 : 176063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176063 -3.0562104 -3.0562104 -3.8973894 3.5687491 -4.2618595 -10.999058 -3.0562104 0 176100 -3.0562675 -3.0562675 1.27012 0.2360389 2.2597202 1.3146008 -3.0562675 0 176200 -3.0562723 -3.0562723 0.049796203 0.11660133 -0.077303086 0.11009036 -3.0562723 0 176300 -3.0562724 -3.0562724 0.018539032 0.063215588 0.010691035 -0.018289526 -3.0562724 0 176400 -3.0562724 -3.0562724 0.013253962 -0.0024875706 0.01954856 0.022700898 -3.0562724 0 176500 -3.0562724 -3.0562724 -0.0076031207 -0.0068641251 -0.0088476755 -0.0070975615 -3.0562724 0 176600 -3.0562724 -3.0562724 2.3740137e-06 -2.0882383e-06 -1.5355293e-06 1.0745809e-05 -3.0562724 0 176700 -3.0562724 -3.0562724 1.9743268e-06 3.1140253e-06 2.3347703e-06 4.7418463e-07 -3.0562724 0 176769 -3.0562724 -3.0562724 7.1781551e-10 5.8826363e-10 8.6131981e-10 7.0386308e-10 -3.0562724 0 Loop time of 15.9508 on 1 procs for 706 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05621044201 -3.0562724284 -3.0562724284 Force two-norm initial, final = 0.017386 3.24538e-11 Force max component initial, final = 0.0150529 7.77732e-12 Final line search alpha, max atom move = 0.5 3.88866e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.617 | 15.617 | 15.617 | 0.0 | 97.91 Neigh | 0.009649 | 0.009649 | 0.009649 | 0.0 | 0.06 Comm | 0.093256 | 0.093256 | 0.093256 | 0.0 | 0.58 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.01 Other | | 0.2297 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147330 ave 147330 max 147330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147330 Ave neighs/atom = 1270.09 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 : 176769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176769 -3.0571246 -3.0571246 -3.0565876 4.0966295 -4.5769567 -8.6894355 -3.0571246 0 176800 -3.0571627 -3.0571627 0.66990306 0.50882171 0.50433989 0.99654757 -3.0571627 0 176900 -3.0571654 -3.0571654 0.024140548 -0.025315632 -0.066196549 0.16393383 -3.0571654 0 177000 -3.0571656 -3.0571656 -0.065157776 -0.087149354 -0.13616374 0.027839766 -3.0571656 0 177100 -3.0571657 -3.0571657 -0.03596801 -0.035791997 -0.047743099 -0.024368933 -3.0571657 0 177200 -3.0571657 -3.0571657 0.0044921726 -0.011666601 0.013480003 0.011663115 -3.0571657 0 177300 -3.0571657 -3.0571657 0.00018097207 0.0009939392 -5.231226e-06 -0.00044579178 -3.0571657 0 177400 -3.0571657 -3.0571657 2.2106629e-06 -7.997348e-06 -1.1645375e-07 1.474579e-05 -3.0571657 0 177500 -3.0571657 -3.0571657 -5.3857001e-06 -7.4605494e-06 -1.0171012e-05 1.474461e-06 -3.0571657 0 177600 -3.0571657 -3.0571657 1.1943211e-07 6.0336422e-07 -4.0417607e-07 1.5910818e-07 -3.0571657 0 177700 -3.0571657 -3.0571657 2.4368927e-08 5.6707133e-08 -3.828934e-09 2.022858e-08 -3.0571657 0 177764 -3.0571657 -3.0571657 -2.028656e-09 8.2863278e-09 -1.242885e-08 -1.9434462e-09 -3.0571657 0 Loop time of 24.0308 on 1 procs for 995 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 = -3.05712460214 -3.05716571936 -3.05716571936 Force two-norm initial, final = 0.0149574 2.2227e-11 Force max component initial, final = 0.0118891 1.70049e-11 Final line search alpha, max atom move = 1 1.70049e-11 Iterations, force evaluations = 995 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.557 | 23.557 | 23.557 | 0.0 | 98.03 Neigh | 0.0099342 | 0.0099342 | 0.0099342 | 0.0 | 0.04 Comm | 0.11278 | 0.11278 | 0.11278 | 0.0 | 0.47 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0013385 | 0.0013385 | 0.0013385 | 0.0 | 0.01 Other | | 0.3496 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147178 ave 147178 max 147178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147178 Ave neighs/atom = 1268.78 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 : 177764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177764 -3.0575498 -3.0575498 -1.3273337 4.5237846 -4.5510467 -3.954739 -3.0575498 0 177800 -3.057564 -3.057564 0.066670074 0.12291966 0.044031506 0.033059057 -3.057564 0 177900 -3.0575647 -3.0575647 0.094720392 0.11176807 0.22291681 -0.050523705 -3.0575647 0 178000 -3.0575649 -3.0575649 0.0017378085 -0.00079018359 0.0029325066 0.0030711024 -3.0575649 0 178100 -3.0575649 -3.0575649 0.0026186568 0.0031499412 0.0032747528 0.0014312763 -3.0575649 0 178200 -3.0575649 -3.0575649 -0.0015548277 -0.0035754648 0.00021096891 -0.0012999872 -3.0575649 0 178300 -3.0575649 -3.0575649 -0.00013175142 4.3966248e-05 -0.00033250933 -0.00010671119 -3.0575649 0 178400 -3.0575649 -3.0575649 -8.4107925e-07 -2.7278661e-07 -1.2464502e-06 -1.0040009e-06 -3.0575649 0 178424 -3.0575649 -3.0575649 -9.4134222e-06 3.9390643e-06 -2.101927e-05 -1.116006e-05 -3.0575649 0 Loop time of 15.9336 on 1 procs for 660 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05754976718 -3.05756486108 -3.05756486108 Force two-norm initial, final = 0.0105085 3.35504e-08 Force max component initial, final = 0.00622565 2.87566e-08 Final line search alpha, max atom move = 1 2.87566e-08 Iterations, force evaluations = 660 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.61 | 15.61 | 15.61 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08932 | 0.08932 | 0.08932 | 0.0 | 0.56 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.01 Other | | 0.2328 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147246 ave 147246 max 147246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147246 Ave neighs/atom = 1269.36 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 : 178424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178424 -3.0572402 -3.0572402 1.2008196 4.6575723 -4.1485283 3.0934149 -3.0572402 0 178500 -3.0572553 -3.0572553 -0.11455732 0.32856099 -0.040487787 -0.63174516 -3.0572553 0 178600 -3.0572557 -3.0572557 0.025317921 0.057148642 0.039539128 -0.020734009 -3.0572557 0 178700 -3.0572557 -3.0572557 0.0041381987 0.0033346839 0.0044843296 0.0045955826 -3.0572557 0 178780 -3.0572557 -3.0572557 -1.9561481e-06 6.9103388e-06 -8.8515001e-06 -3.9272829e-06 -3.0572557 0 Loop time of 9.79339 on 1 procs for 356 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05724018 -3.05725566827 -3.05725566827 Force two-norm initial, final = 0.00976798 1.31547e-07 Force max component initial, final = 0.00637086 2.98928e-08 Final line search alpha, max atom move = 0.5 1.49464e-08 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6004 | 9.6004 | 9.6004 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050558 | 0.050558 | 0.050558 | 0.0 | 0.52 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Other | | 0.1419 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178780 -3.0560977 -3.0560977 4.1851448 4.4051628 -3.3570488 11.507321 -3.0560977 0 178800 -3.0561612 -3.0561612 -0.2065559 -0.22664297 -0.39489713 0.0018723923 -3.0561612 0 178900 -3.0561674 -3.0561674 -0.1582264 -0.36110473 -0.27565969 0.16208522 -3.0561674 0 179000 -3.0561676 -3.0561676 -0.001901822 -0.0048847931 -0.0029912718 0.0021705989 -3.0561676 0 179100 -3.0561676 -3.0561676 -2.8434941e-05 -0.00010403509 -0.00083688634 0.00085561661 -3.0561676 0 179148 -3.0561676 -3.0561676 -0.00021253348 -5.2407301e-05 -0.00015189888 -0.00043329425 -3.0561676 0 Loop time of 8.4405 on 1 procs for 368 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05609770423 -3.05616760428 -3.05616760428 Force two-norm initial, final = 0.0181335 7.7144e-07 Force max component initial, final = 0.0157413 5.92685e-07 Final line search alpha, max atom move = 0.5 2.96343e-07 Iterations, force evaluations = 368 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2609 | 8.2609 | 8.2609 | 0.0 | 97.87 Neigh | 0.0094309 | 0.0094309 | 0.0094309 | 0.0 | 0.11 Comm | 0.038966 | 0.038966 | 0.038966 | 0.0 | 0.46 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.01 Other | | 0.1306 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147202 ave 147202 max 147202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147202 Ave neighs/atom = 1268.98 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 : 179148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179148 -3.0542547 -3.0542547 6.8735763 3.6198314 -2.3934149 19.394312 -3.0542547 0 179200 -3.0544176 -3.0544176 -0.081686021 0.45984799 0.40527073 -1.1101768 -3.0544176 0 179300 -3.0544206 -3.0544206 0.15309009 0.18849402 0.037501098 0.23327516 -3.0544206 0 179400 -3.0544206 -3.0544206 0.0063599666 0.064208424 -0.035491226 -0.0096372973 -3.0544206 0 179500 -3.0544206 -3.0544206 -0.0016842744 -0.0024119363 -0.00019341065 -0.0024474761 -3.0544206 0 179600 -3.0544206 -3.0544206 -0.0013367686 -0.0018871163 -0.0010797989 -0.0010433905 -3.0544206 0 179700 -3.0544206 -3.0544206 -2.8001877e-06 2.2755045e-06 8.7608025e-07 -1.1552148e-05 -3.0544206 0 179800 -3.0544206 -3.0544206 4.5464578e-07 1.3038479e-06 -1.466679e-07 2.0675735e-07 -3.0544206 0 179859 -3.0544206 -3.0544206 3.0393805e-10 6.0455049e-10 -2.4718982e-10 5.5445347e-10 -3.0544206 0 Loop time of 14.8892 on 1 procs for 711 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 = -3.05425474637 -3.05442064206 -3.05442064206 Force two-norm initial, final = 0.0282451 7.02873e-11 Force max component initial, final = 0.0265366 1.77296e-11 Final line search alpha, max atom move = 0.5 8.86482e-12 Iterations, force evaluations = 711 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.54 | 14.54 | 14.54 | 0.0 | 97.66 Neigh | 0.01146 | 0.01146 | 0.01146 | 0.0 | 0.08 Comm | 0.087384 | 0.087384 | 0.087384 | 0.0 | 0.59 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.01 Other | | 0.2491 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147066 ave 147066 max 147066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147066 Ave neighs/atom = 1267.81 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 : 179859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179859 -3.0520048 -3.0520048 8.7375468 2.532887 -1.4622654 25.142019 -3.0520048 0 179900 -3.0522536 -3.0522536 0.15561667 0.25662839 -0.19746036 0.40768197 -3.0522536 0 180000 -3.0522611 -3.0522611 0.13479581 0.28915617 0.22593334 -0.11070208 -3.0522611 0 180100 -3.0522615 -3.0522615 0.14282991 0.036874276 0.070209911 0.32140553 -3.0522615 0 180200 -3.0522616 -3.0522616 0.027219984 0.035724418 0.046132831 -0.00019729727 -3.0522616 0 180300 -3.0522616 -3.0522616 -0.0018099225 -0.0029628486 -0.00055120607 -0.0019157128 -3.0522616 0 180400 -3.0522616 -3.0522616 0.0004990676 0.00072623793 8.8934164e-05 0.0006820307 -3.0522616 0 180500 -3.0522616 -3.0522616 -0.00014537494 -7.3949586e-05 8.9633166e-05 -0.0004518084 -3.0522616 0 180566 -3.0522616 -3.0522616 -7.5053646e-08 4.3442796e-07 7.3347936e-07 -1.3930683e-06 -3.0522616 0 Loop time of 15.2231 on 1 procs for 707 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05200477055 -3.0522615824 -3.0522615824 Force two-norm initial, final = 0.0359558 2.02423e-08 Force max component initial, final = 0.0344143 4.46447e-09 Final line search alpha, max atom move = 0.5 2.23223e-09 Iterations, force evaluations = 707 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.918 | 14.918 | 14.918 | 0.0 | 97.99 Neigh | 0.011823 | 0.011823 | 0.011823 | 0.0 | 0.08 Comm | 0.075895 | 0.075895 | 0.075895 | 0.0 | 0.50 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.01 Other | | 0.2168 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147019 ave 147019 max 147019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147019 Ave neighs/atom = 1267.41 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 : 180566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180566 -3.0496457 -3.0496457 9.5427767 1.3748488 -0.74926286 28.002744 -3.0496457 0 180600 -3.0499333 -3.0499333 0.0078314488 0.12493044 0.43121377 -0.53264987 -3.0499333 0 180700 -3.0499473 -3.0499473 0.010974774 0.1216042 0.17275863 -0.26143851 -3.0499473 0 180800 -3.049949 -3.049949 0.12667628 -0.017362893 0.10880976 0.28858196 -3.049949 0 180900 -3.0499499 -3.0499499 0.028685662 -0.17175996 0.046985316 0.21083163 -3.0499499 0 181000 -3.0499502 -3.0499502 -0.0042839882 -0.00030038868 -0.0052053458 -0.0073462302 -3.0499502 0 181100 -3.0499502 -3.0499502 -0.0020639612 0.00011032508 -0.0086647577 0.002362549 -3.0499502 0 181200 -3.0499502 -3.0499502 3.7332735e-05 1.1242738e-05 5.2852351e-05 4.7903116e-05 -3.0499502 0 181271 -3.0499502 -3.0499502 -2.7439008e-08 -6.7045161e-07 3.4110284e-08 5.540243e-07 -3.0499502 0 Loop time of 14.3892 on 1 procs for 705 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 = -3.0496456579 -3.04995021502 -3.04995021502 Force two-norm initial, final = 0.0398223 1.29926e-09 Force max component initial, final = 0.0383494 9.18797e-10 Final line search alpha, max atom move = 0.5 4.59399e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.095 | 14.095 | 14.095 | 0.0 | 97.95 Neigh | 0.014311 | 0.014311 | 0.014311 | 0.0 | 0.10 Comm | 0.075436 | 0.075436 | 0.075436 | 0.0 | 0.52 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.01 Other | | 0.2036 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146956 ave 146956 max 146956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146956 Ave neighs/atom = 1266.86 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 : 181271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181271 -3.0473812 -3.0473812 9.470072 0.35818852 -0.27198546 28.324013 -3.0473812 0 181300 -3.0476659 -3.0476659 -0.62189829 -1.0090038 -0.12229239 -0.73439871 -3.0476659 0 181400 -3.0476849 -3.0476849 0.11959397 -0.024217255 -0.10229181 0.48529096 -3.0476849 0 181500 -3.0476852 -3.0476852 0.030666778 0.066801615 0.058417738 -0.033219018 -3.0476852 0 181600 -3.0476852 -3.0476852 -0.017402463 -0.015852912 -0.014572345 -0.021782131 -3.0476852 0 181700 -3.0476852 -3.0476852 0.0017548261 0.002606852 0.0010684369 0.0015891892 -3.0476852 0 181742 -3.0476852 -3.0476852 -9.6014326e-06 5.9834051e-06 -4.0849174e-05 6.0614708e-06 -3.0476852 0 Loop time of 8.84353 on 1 procs for 471 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 = -3.04738116277 -3.04768520918 -3.04768520918 Force two-norm initial, final = 0.0402044 8.04759e-08 Force max component initial, final = 0.0388113 5.60037e-08 Final line search alpha, max atom move = 0.5 2.80018e-08 Iterations, force evaluations = 471 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.641 | 8.641 | 8.641 | 0.0 | 97.71 Neigh | 0.019133 | 0.019133 | 0.019133 | 0.0 | 0.22 Comm | 0.049869 | 0.049869 | 0.049869 | 0.0 | 0.56 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.01 Other | | 0.1329 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146867 ave 146867 max 146867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146867 Ave neighs/atom = 1266.09 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 : 181742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181742 -3.0453178 -3.0453178 8.8441709 -0.36590701 0.001163397 26.897256 -3.0453178 0 181800 -3.0455822 -3.0455822 0.0026048427 0.70947169 -0.96319521 0.26153804 -3.0455822 0 181900 -3.0455874 -3.0455874 -0.011574792 0.20753897 -0.36052258 0.11825923 -3.0455874 0 182000 -3.0455883 -3.0455883 0.12370965 0.068088793 0.045370622 0.25766954 -3.0455883 0 182100 -3.0455886 -3.0455886 0.013607174 -0.097118346 0.023698104 0.11424176 -3.0455886 0 182200 -3.0455887 -3.0455887 0.00073244529 0.001224377 1.0361493e-05 0.00096259734 -3.0455887 0 182300 -3.0455887 -3.0455887 0.0003546525 0.00058053718 0.00041651763 6.6902696e-05 -3.0455887 0 182400 -3.0455887 -3.0455887 2.1411645e-05 2.9044502e-05 2.654749e-05 8.6429415e-06 -3.0455887 0 182500 -3.0455887 -3.0455887 -1.3088949e-06 -1.8093708e-06 -3.6869401e-07 -1.74862e-06 -3.0455887 0 182600 -3.0455887 -3.0455887 -1.3748359e-06 -2.4530358e-06 -1.2906913e-06 -3.8078054e-07 -3.0455887 0 182700 -3.0455887 -3.0455887 4.4145283e-07 7.2171069e-07 -5.9176959e-07 1.1944174e-06 -3.0455887 0 182722 -3.0455887 -3.0455887 3.4743537e-07 4.3371841e-07 3.2032453e-07 2.8826317e-07 -3.0455887 0 Loop time of 21.3764 on 1 procs for 980 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04531783419 -3.04558870636 -3.04558870636 Force two-norm initial, final = 0.038161 9.96963e-10 Force max component initial, final = 0.0368778 5.95051e-10 Final line search alpha, max atom move = 1 5.95051e-10 Iterations, force evaluations = 980 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.901 | 20.901 | 20.901 | 0.0 | 97.78 Neigh | 0.018621 | 0.018621 | 0.018621 | 0.0 | 0.09 Comm | 0.14511 | 0.14511 | 0.14511 | 0.0 | 0.68 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.01 Other | | 0.3097 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146735 ave 146735 max 146735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146735 Ave neighs/atom = 1264.96 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 : 182722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182722 -3.0435001 -3.0435001 7.9073147 -0.83852822 0.15144415 24.409028 -3.0435001 0 182800 -3.0437205 -3.0437205 -0.57702062 0.10969977 -0.59053769 -1.2502239 -3.0437205 0 182900 -3.0437224 -3.0437224 -0.038116919 0.02165443 -0.016429833 -0.11957536 -3.0437224 0 183000 -3.0437227 -3.0437227 -0.022731971 -0.027640808 0.0099848422 -0.050539948 -3.0437227 0 183100 -3.0437228 -3.0437228 0.059335849 0.051810581 0.098195072 0.028001895 -3.0437228 0 183200 -3.0437228 -3.0437228 -0.0067205383 -0.0030203938 -0.0057279487 -0.011413272 -3.0437228 0 183300 -3.0437228 -3.0437228 0.00057017732 -0.00017806824 -0.0008673112 0.0027559114 -3.0437228 0 183400 -3.0437228 -3.0437228 0.0002889086 0.00035916716 0.0010862658 -0.00057870713 -3.0437228 0 183418 -3.0437228 -3.0437228 0.00023273891 0.0001940131 0.00014334912 0.00036085451 -3.0437228 0 Loop time of 16.157 on 1 procs for 696 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04350013397 -3.04372280649 -3.04372280649 Force two-norm initial, final = 0.0346363 6.04756e-07 Force max component initial, final = 0.0334853 4.95024e-07 Final line search alpha, max atom move = 1 4.95024e-07 Iterations, force evaluations = 696 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.784 | 15.784 | 15.784 | 0.0 | 97.69 Neigh | 0.015188 | 0.015188 | 0.015188 | 0.0 | 0.09 Comm | 0.10416 | 0.10416 | 0.10416 | 0.0 | 0.64 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.01 Other | | 0.252 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146627 ave 146627 max 146627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146627 Ave neighs/atom = 1264.03 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 : 183418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183418 -3.0419398 -3.0419398 6.8181197 -1.1013308 0.20743575 21.348254 -3.0419398 0 183500 -3.0421106 -3.0421106 0.0085864117 0.47866147 0.44887437 -0.9017766 -3.0421106 0 183600 -3.0421114 -3.0421114 0.015028359 0.053345459 0.053883054 -0.062143436 -3.0421114 0 183700 -3.0421115 -3.0421115 -0.048856272 -0.042824231 -0.043303363 -0.060441223 -3.0421115 0 183800 -3.0421115 -3.0421115 -0.000214485 -0.00056563972 0.0066982888 -0.0067761041 -3.0421115 0 183900 -3.0421115 -3.0421115 -0.00068728991 -7.93099e-05 -0.00095540644 -0.0010271534 -3.0421115 0 183992 -3.0421115 -3.0421115 -2.0689192e-05 0.00013683513 0.00011805384 -0.00031695655 -3.0421115 0 Loop time of 12.3391 on 1 procs for 574 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04193977366 -3.04211146824 -3.04211146824 Force two-norm initial, final = 0.0303108 5.04282e-07 Force max component initial, final = 0.0293019 4.35039e-07 Final line search alpha, max atom move = 1 4.35039e-07 Iterations, force evaluations = 574 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.072 | 12.072 | 12.072 | 0.0 | 97.83 Neigh | 0.019005 | 0.019005 | 0.019005 | 0.0 | 0.15 Comm | 0.065796 | 0.065796 | 0.065796 | 0.0 | 0.53 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.01 Other | | 0.1815 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146594 ave 146594 max 146594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146594 Ave neighs/atom = 1263.74 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183992 -3.0406327 -3.0406327 5.7187872 -1.1818115 0.22170105 18.116472 -3.0406327 0 184000 -3.0407195 -3.0407195 -6.9573709 -6.3153683 -8.7984214 -5.7583229 -3.0407195 0 184100 -3.0407565 -3.0407565 0.33810266 0.39576136 0.42162224 0.19692438 -3.0407565 0 184200 -3.0407575 -3.0407575 -0.0058748769 0.056098668 0.025511318 -0.099234617 -3.0407575 0 184300 -3.0407577 -3.0407577 -0.11954674 -0.14649654 -0.1380396 -0.074104079 -3.0407577 0 184400 -3.0407577 -3.0407577 -0.0064529549 -0.012116297 0.0005879782 -0.0078305462 -3.0407577 0 184500 -3.0407577 -3.0407577 -0.0015351671 -0.0028714001 -0.00051203303 -0.0012220681 -3.0407577 0 184600 -3.0407577 -3.0407577 -0.00012377145 -0.00013968551 -1.6543504e-05 -0.00021508534 -3.0407577 0 184700 -3.0407577 -3.0407577 1.0921782e-05 -0.00022730946 4.9439208e-05 0.0002106356 -3.0407577 0 184703 -3.0407577 -3.0407577 4.2511812e-07 5.258181e-05 -0.00010932027 5.8013818e-05 -3.0407577 0 Loop time of 15.4022 on 1 procs for 711 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04063272721 -3.04075771551 -3.04075771551 Force two-norm initial, final = 0.0257383 2.10907e-07 Force max component initial, final = 0.0248779 1.50176e-07 Final line search alpha, max atom move = 0.5 7.50878e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.081 | 15.081 | 15.081 | 0.0 | 97.91 Neigh | 0.015754 | 0.015754 | 0.015754 | 0.0 | 0.10 Comm | 0.077771 | 0.077771 | 0.077771 | 0.0 | 0.50 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.01 Other | | 0.2265 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146562 ave 146562 max 146562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146562 Ave neighs/atom = 1263.47 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 : 184703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184703 -3.0395694 -3.0395694 4.6588695 -1.1031893 0.20106694 14.878731 -3.0395694 0 184800 -3.0396513 -3.0396513 -0.62242843 -0.33342893 -1.0799704 -0.45388594 -3.0396513 0 184900 -3.0396543 -3.0396543 -0.28732594 -0.093544542 -0.30253403 -0.46589924 -3.0396543 0 185000 -3.0396547 -3.0396547 -0.005060469 -0.054142563 0.056516155 -0.017555 -3.0396547 0 185100 -3.0396547 -3.0396547 0.0002096819 -0.0014382169 -0.00062098515 0.0026882478 -3.0396547 0 185200 -3.0396547 -3.0396547 0.0013910298 -0.00016523353 0.0074553384 -0.0031170155 -3.0396547 0 185300 -3.0396547 -3.0396547 0.001320185 0.0010671948 0.0023006595 0.00059270072 -3.0396547 0 185400 -3.0396547 -3.0396547 0.00039694477 0.00012337222 0.00063291221 0.00043454988 -3.0396547 0 185409 -3.0396547 -3.0396547 -1.9468825e-06 -2.2574599e-06 -1.6124407e-07 -3.4219434e-06 -3.0396547 0 Loop time of 15.2396 on 1 procs for 706 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03956937752 -3.03965472989 -3.03965472989 Force two-norm initial, final = 0.0211477 2.21861e-07 Force max component initial, final = 0.0204402 5.62866e-08 Final line search alpha, max atom move = 0.5 2.81433e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.905 | 14.905 | 14.905 | 0.0 | 97.81 Neigh | 0.015034 | 0.015034 | 0.015034 | 0.0 | 0.10 Comm | 0.073908 | 0.073908 | 0.073908 | 0.0 | 0.48 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.01 Other | | 0.2442 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146474 ave 146474 max 146474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146474 Ave neighs/atom = 1262.71 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 : 185409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185409 -3.0387386 -3.0387386 3.6244611 -0.94581093 0.15833279 11.660861 -3.0387386 0 185500 -3.0387918 -3.0387918 0.081167363 0.40534516 0.76127699 -0.92312006 -3.0387918 0 185600 -3.0387921 -3.0387921 -0.0044785899 0.0067680303 0.0016022846 -0.021806085 -3.0387921 0 185700 -3.0387921 -3.0387921 -0.02193187 -0.0047467249 -0.015383593 -0.045665291 -3.0387921 0 185800 -3.0387921 -3.0387921 -0.0022067897 0.00027619605 -0.0040359507 -0.0028606144 -3.0387921 0 185900 -3.0387921 -3.0387921 1.5800595e-05 -2.1577307e-05 4.7031225e-05 2.1947867e-05 -3.0387921 0 186000 -3.0387921 -3.0387921 -6.5712796e-07 8.2973064e-07 -1.7968568e-06 -1.0042578e-06 -3.0387921 0 186100 -3.0387921 -3.0387921 5.0632534e-08 -2.9884748e-07 7.2194993e-08 3.7855009e-07 -3.0387921 0 186122 -3.0387921 -3.0387921 -6.3047552e-08 -1.4125017e-07 -8.1141323e-08 3.3248836e-08 -3.0387921 0 Loop time of 15.3621 on 1 procs for 713 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0387385761 -3.03879212278 -3.03879212278 Force two-norm initial, final = 0.0165845 2.37617e-10 Force max component initial, final = 0.0160251 1.94173e-10 Final line search alpha, max atom move = 0.5 9.70866e-11 Iterations, force evaluations = 713 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.008 | 15.008 | 15.008 | 0.0 | 97.69 Neigh | 0.0095129 | 0.0095129 | 0.0095129 | 0.0 | 0.06 Comm | 0.075416 | 0.075416 | 0.075416 | 0.0 | 0.49 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.01 Other | | 0.2682 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146404 ave 146404 max 146404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146404 Ave neighs/atom = 1262.1 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 : 186122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186122 -3.0381295 -3.0381295 2.636536 -0.75371791 0.11472615 8.5485996 -3.0381295 0 186200 -3.0381575 -3.0381575 -0.46592656 -0.030774845 -0.63636262 -0.73064222 -3.0381575 0 186300 -3.038159 -3.038159 -0.18025473 -0.27831797 0.032146705 -0.29459292 -3.038159 0 186400 -3.0381592 -3.0381592 -0.0030724983 -0.054244088 -0.014365911 0.059392504 -3.0381592 0 186500 -3.0381592 -3.0381592 0.032792835 0.034813876 0.033096698 0.030467932 -3.0381592 0 186600 -3.0381592 -3.0381592 0.026378921 0.007856039 0.0098258448 0.061454878 -3.0381592 0 186700 -3.0381592 -3.0381592 0.00032970973 -0.0072217326 -0.0062283912 0.014439253 -3.0381592 0 186800 -3.0381592 -3.0381592 -0.00051156114 -0.00087817098 -0.00091872458 0.00026221215 -3.0381592 0 186900 -3.0381592 -3.0381592 -1.8498016e-05 -4.9851792e-06 -7.9176741e-05 2.8667872e-05 -3.0381592 0 186931 -3.0381592 -3.0381592 1.6015602e-05 -3.7458646e-06 2.6551572e-06 4.9137513e-05 -3.0381592 0 Loop time of 17.0193 on 1 procs for 809 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03812953175 -3.038159211 -3.038159211 Force two-norm initial, final = 0.0121697 6.8002e-08 Force max component initial, final = 0.0117513 6.75467e-08 Final line search alpha, max atom move = 1 6.75467e-08 Iterations, force evaluations = 809 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.681 | 16.681 | 16.681 | 0.0 | 98.01 Neigh | 0.0095901 | 0.0095901 | 0.0095901 | 0.0 | 0.06 Comm | 0.087039 | 0.087039 | 0.087039 | 0.0 | 0.51 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.01 Other | | 0.2403 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146401 ave 146401 max 146401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146401 Ave neighs/atom = 1262.08 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 : 186931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186931 -3.0377338 -3.0377338 1.7147858 -0.49030208 0.083270584 5.5513888 -3.0377338 0 187000 -3.0377468 -3.0377468 -0.12670312 -0.13647192 -0.11216526 -0.13147217 -3.0377468 0 187100 -3.037747 -3.037747 -0.011535204 0.014320121 -0.0013529153 -0.047572819 -3.037747 0 187200 -3.037747 -3.037747 0.013506262 0.023667249 0.031178666 -0.01432713 -3.037747 0 187300 -3.037747 -3.037747 5.8556595e-06 -0.00044142845 -7.5773175e-06 0.00046657275 -3.037747 0 187400 -3.037747 -3.037747 0.00018390757 0.00040569689 6.3359946e-05 8.2665864e-05 -3.037747 0 187500 -3.037747 -3.037747 -6.0153092e-06 -1.3069209e-07 -9.7009749e-06 -8.2142605e-06 -3.037747 0 187600 -3.037747 -3.037747 6.9009943e-07 -2.4098938e-06 6.9640878e-07 3.7837833e-06 -3.037747 0 187641 -3.037747 -3.037747 1.8896604e-10 -9.7047436e-11 1.0321249e-09 -3.6817937e-10 -3.037747 0 Loop time of 15.455 on 1 procs for 710 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03773375143 -3.03774702486 -3.03774702486 Force two-norm initial, final = 0.00791322 9.19448e-11 Force max component initial, final = 0.00763275 1.90703e-11 Final line search alpha, max atom move = 0.5 9.53516e-12 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.063 | 15.063 | 15.063 | 0.0 | 97.46 Neigh | 0.004127 | 0.004127 | 0.004127 | 0.0 | 0.03 Comm | 0.089419 | 0.089419 | 0.089419 | 0.0 | 0.58 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.01 Other | | 0.2978 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146329 ave 146329 max 146329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146329 Ave neighs/atom = 1261.46 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 : 187641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187641 -3.0375453 -3.0375453 0.80888055 -0.24998997 0.024952851 2.6516788 -3.0375453 0 187700 -3.037549 -3.037549 -0.12645754 -0.24929039 0.035638746 -0.16572098 -3.037549 0 187800 -3.0375491 -3.0375491 0.014457412 0.0040908473 0.021941718 0.01733967 -3.0375491 0 187900 -3.0375491 -3.0375491 -0.008471353 -0.0081215977 -0.0091139193 -0.0081785421 -3.0375491 0 187994 -3.0375491 -3.0375491 -1.0073228e-05 -0.00014664496 0.00014575391 -2.9328639e-05 -3.0375491 0 Loop time of 7.86156 on 1 procs for 353 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03754530343 -3.03754914716 -3.03754914716 Force two-norm initial, final = 0.00381068 3.13559e-07 Force max component initial, final = 0.00364636 2.01668e-07 Final line search alpha, max atom move = 0.5 1.00834e-07 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6997 | 7.6997 | 7.6997 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03881 | 0.03881 | 0.03881 | 0.0 | 0.49 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.01 Other | | 0.1225 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146306 ave 146306 max 146306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146306 Ave neighs/atom = 1261.26 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 : 187994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187994 -3.0375618 -3.0375618 -0.053039286 0.030949287 -0.01623956 -0.17382759 -3.0375618 0 188000 -3.0375626 -3.0375626 0.024569541 0.0048832616 0.10838136 -0.039555999 -3.0375626 0 188100 -3.0375628 -3.0375628 0.0090543577 -0.03340739 0.021258528 0.039311935 -3.0375628 0 188200 -3.0375628 -3.0375628 0.023405597 0.036504224 0.034935938 -0.0012233699 -3.0375628 0 188300 -3.0375628 -3.0375628 -0.014018136 0.0039621954 -0.021473966 -0.024542637 -3.0375628 0 188400 -3.0375628 -3.0375628 -0.0014379353 0.00055289833 -0.0035948478 -0.0012718564 -3.0375628 0 188500 -3.0375628 -3.0375628 -3.126658e-05 -5.6046887e-05 -6.116761e-06 -3.1636093e-05 -3.0375628 0 188600 -3.0375628 -3.0375628 -8.9465493e-06 -6.6771736e-06 -1.0325659e-05 -9.8368152e-06 -3.0375628 0 188698 -3.0375628 -3.0375628 4.7898585e-08 9.4219896e-08 9.1134893e-09 4.0362371e-08 -3.0375628 0 Loop time of 17.2495 on 1 procs for 704 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03756179754 -3.03756281748 -3.03756281748 Force two-norm initial, final = 0.000585802 2.27711e-10 Force max component initial, final = 0.000239049 1.29571e-10 Final line search alpha, max atom move = 0.5 6.47855e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.809 | 16.809 | 16.809 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079123 | 0.079123 | 0.079123 | 0.0 | 0.46 Output | 0.013738 | 0.013738 | 0.013738 | 0.0 | 0.08 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.01 Other | | 0.3469 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146317 ave 146317 max 146317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146317 Ave neighs/atom = 1261.35 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 : 188698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188698 -3.0377834 -3.0377834 -0.89339568 0.27174138 -0.050390755 -2.9015377 -3.0377834 0 188700 -3.0377836 -3.0377836 -0.34374214 -0.5803901 -0.53590691 0.085070592 -3.0377836 0 188800 -3.0377879 -3.0377879 -0.0024696443 -0.0019735725 0.011461799 -0.016897159 -3.0377879 0 188900 -3.0377879 -3.0377879 -0.0051896078 -0.0015550021 -0.0060998757 -0.0079139458 -3.0377879 0 189000 -3.0377879 -3.0377879 -0.00012808426 -0.00018572969 -0.00014614503 -5.2378058e-05 -3.0377879 0 189054 -3.0377879 -3.0377879 1.5892521e-07 4.9179035e-07 -1.4091119e-08 -9.2359563e-10 -3.0377879 0 Loop time of 8.1824 on 1 procs for 356 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03778335148 -3.03778789667 -3.03778789667 Force two-norm initial, final = 0.00415935 3.03589e-08 Force max component initial, final = 0.00399019 6.37174e-09 Final line search alpha, max atom move = 0.5 3.18587e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0194 | 8.0194 | 8.0194 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041591 | 0.041591 | 0.041591 | 0.0 | 0.51 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.01 Other | | 0.1208 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146321 ave 146321 max 146321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146321 Ave neighs/atom = 1261.39 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 : 189054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189054 -3.0382136 -3.0382136 -1.7174384 0.51001028 -0.085355852 -5.5769697 -3.0382136 0 189100 -3.0382266 -3.0382266 -0.11962549 -0.33814726 -0.30969019 0.28896098 -3.0382266 0 189200 -3.0382276 -3.0382276 0.12992616 0.024577758 0.038009565 0.32719115 -3.0382276 0 189300 -3.0382278 -3.0382278 0.043325462 0.058815743 0.05672506 0.014435585 -3.0382278 0 189400 -3.0382279 -3.0382279 0.0031801268 0.031356454 0.026551937 -0.048368011 -3.0382279 0 189500 -3.0382279 -3.0382279 0.020132427 0.0024948434 0.060790603 -0.0028881656 -3.0382279 0 189600 -3.0382279 -3.0382279 -2.9341955e-06 5.5716875e-05 -2.5817598e-05 -3.8701864e-05 -3.0382279 0 189700 -3.0382279 -3.0382279 6.161903e-06 3.1555837e-05 -1.9601488e-05 6.5313602e-06 -3.0382279 0 189752 -3.0382279 -3.0382279 6.7769835e-06 8.63467e-06 4.1611538e-06 7.5351266e-06 -3.0382279 0 Loop time of 17.3313 on 1 procs for 698 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 = -3.03821355974 -3.03822788311 -3.03822788311 Force two-norm initial, final = 0.00794737 1.69725e-08 Force max component initial, final = 0.00766887 1.18716e-08 Final line search alpha, max atom move = 1 1.18716e-08 Iterations, force evaluations = 698 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.983 | 16.983 | 16.983 | 0.0 | 97.99 Neigh | 0.005888 | 0.005888 | 0.005888 | 0.0 | 0.03 Comm | 0.096622 | 0.096622 | 0.096622 | 0.0 | 0.56 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.01 Other | | 0.2449 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146544 ave 146544 max 146544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146544 Ave neighs/atom = 1263.31 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189752 -3.038859 -3.038859 -2.5450926 0.70502 -0.1363627 -8.2039352 -3.038859 0 189800 -3.0388874 -3.0388874 0.4857121 0.77434452 0.39567791 0.28711385 -3.0388874 0 189900 -3.0388893 -3.0388893 -0.0088420862 -0.075754673 0.057421747 -0.0081933325 -3.0388893 0 190000 -3.0388894 -3.0388894 -0.024911933 -0.010339204 -0.055347052 -0.0090495439 -3.0388894 0 190100 -3.0388894 -3.0388894 0.019271071 0.029438 0.018929519 0.0094456946 -3.0388894 0 190200 -3.0388894 -3.0388894 0.0080988112 0.0085452599 0.011017882 0.0047332918 -3.0388894 0 190300 -3.0388894 -3.0388894 0.00027369692 6.4941371e-05 0.0003281368 0.0004280126 -3.0388894 0 Loop time of 12.5621 on 1 procs for 548 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 = -3.03885900764 -3.03888943009 -3.03888943009 Force two-norm initial, final = 0.0116734 9.0621e-07 Force max component initial, final = 0.0112796 5.8847e-07 Final line search alpha, max atom move = 1 5.8847e-07 Iterations, force evaluations = 548 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.262 | 12.262 | 12.262 | 0.0 | 97.61 Neigh | 0.004534 | 0.004534 | 0.004534 | 0.0 | 0.04 Comm | 0.072643 | 0.072643 | 0.072643 | 0.0 | 0.58 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.01 Other | | 0.222 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146656 ave 146656 max 146656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146656 Ave neighs/atom = 1264.28 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190300 -3.0397289 -3.0397289 -3.3704781 0.84446912 -0.16790744 -10.787996 -3.0397289 0 190400 -3.0397813 -3.0397813 -0.22852505 -0.23271534 -0.26553944 -0.18732037 -3.0397813 0 190500 -3.0397818 -3.0397818 0.01954641 -0.014095064 0.024601298 0.048132995 -3.0397818 0 190600 -3.0397819 -3.0397819 -0.003352269 -0.084900817 0.077280082 -0.0024360717 -3.0397819 0 190700 -3.0397819 -3.0397819 -0.0045865485 -0.0092540053 -0.0011245556 -0.0033810848 -3.0397819 0 190800 -3.0397819 -3.0397819 0.00010260463 0.00025962099 -0.00011961899 0.00016781189 -3.0397819 0 190900 -3.0397819 -3.0397819 5.0495352e-06 2.9113263e-05 -1.2756222e-05 -1.2084358e-06 -3.0397819 0 191000 -3.0397819 -3.0397819 -1.7279159e-06 -8.4806549e-07 -3.2020369e-06 -1.1336455e-06 -3.0397819 0 191100 -3.0397819 -3.0397819 -3.241074e-08 -1.3390533e-07 9.5937398e-08 -5.9264291e-08 -3.0397819 0 191200 -3.0397819 -3.0397819 8.3889926e-09 1.4378914e-08 2.8466312e-09 7.9414323e-09 -3.0397819 0 191245 -3.0397819 -3.0397819 -6.9143244e-10 -1.2358167e-09 -7.4832713e-10 -9.0153492e-11 -3.0397819 0 Loop time of 22.48 on 1 procs for 945 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03972894745 -3.03978189191 -3.03978189191 Force two-norm initial, final = 0.015336 2.25805e-12 Force max component initial, final = 0.0148292 1.69822e-12 Final line search alpha, max atom move = 1 1.69822e-12 Iterations, force evaluations = 945 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.019 | 22.019 | 22.019 | 0.0 | 97.95 Neigh | 0.0055423 | 0.0055423 | 0.0055423 | 0.0 | 0.02 Comm | 0.12082 | 0.12082 | 0.12082 | 0.0 | 0.54 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.01 Other | | 0.3331 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146656 ave 146656 max 146656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146656 Ave neighs/atom = 1264.28 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191245 -3.0408343 -3.0408343 -4.182311 0.93907812 -0.18731122 -13.2987 -3.0408343 0 191300 -3.0409151 -3.0409151 -0.081301021 -0.035610707 -0.18830418 -0.019988177 -3.0409151 0 191400 -3.040916 -3.040916 -0.0035849484 0.069259458 -0.068146797 -0.011867506 -3.040916 0 191500 -3.040916 -3.040916 -0.0037392722 0.0043136185 -0.0035524678 -0.011978967 -3.040916 0 191569 -3.040916 -3.040916 -9.8435036e-05 -0.00021358622 -3.8442967e-05 -4.3275927e-05 -3.040916 0 Loop time of 7.07086 on 1 procs for 324 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04083427738 -3.04091604735 -3.04091604735 Force two-norm initial, final = 0.0188949 3.88834e-07 Force max component initial, final = 0.0182751 2.93396e-07 Final line search alpha, max atom move = 1 2.93396e-07 Iterations, force evaluations = 324 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8942 | 6.8942 | 6.8942 | 0.0 | 97.50 Neigh | 0.0058448 | 0.0058448 | 0.0058448 | 0.0 | 0.08 Comm | 0.047389 | 0.047389 | 0.047389 | 0.0 | 0.67 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.00 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.01 Other | | 0.1229 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146751 ave 146751 max 146751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146751 Ave neighs/atom = 1265.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191569 -3.0421852 -3.0421852 -5.0042031 0.95271675 -0.20103811 -15.764288 -3.0421852 0 191600 -3.0422914 -3.0422914 -1.0849753 -1.2260615 0.31646382 -2.3453281 -3.0422914 0 191700 -3.0423005 -3.0423005 0.27764653 -0.15139183 0.64459159 0.33973985 -3.0423005 0 191800 -3.0423019 -3.0423019 -0.028523084 -0.080412586 0.03661107 -0.041767735 -3.0423019 0 191900 -3.0423019 -3.0423019 0.050150259 0.033980752 0.017043645 0.099426379 -3.0423019 0 192000 -3.042302 -3.042302 0.016708303 0.0033866107 0.024806398 0.0219319 -3.042302 0 192100 -3.042302 -3.042302 0.0005131589 0.0017724227 -0.0042114756 0.0039785296 -3.042302 0 192200 -3.042302 -3.042302 -0.0015947218 -0.0039815886 -0.0010646671 0.00026209021 -3.042302 0 192300 -3.042302 -3.042302 0.0044258677 0.0035726349 0.0045505891 0.0051543792 -3.042302 0 192400 -3.042302 -3.042302 -0.0012752428 -0.0017155927 -0.0017064747 -0.00040366115 -3.042302 0 192500 -3.042302 -3.042302 -2.4294081e-05 -4.7165118e-05 -4.8444423e-05 2.2727299e-05 -3.042302 0 192600 -3.042302 -3.042302 -2.1983581e-06 -4.1338564e-06 -4.1352883e-06 1.6740703e-06 -3.042302 0 192626 -3.042302 -3.042302 -1.3936243e-09 6.4452415e-07 -6.7388575e-07 2.5180725e-08 -3.042302 0 Loop time of 20.4221 on 1 procs for 1057 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 = -3.04218517547 -3.04230197626 -3.04230197626 Force two-norm initial, final = 0.0223832 2.07739e-09 Force max component initial, final = 0.0216557 9.25381e-10 Final line search alpha, max atom move = 0.5 4.6269e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.996 | 19.996 | 19.996 | 0.0 | 97.91 Neigh | 0.0049329 | 0.0049329 | 0.0049329 | 0.0 | 0.02 Comm | 0.11062 | 0.11062 | 0.11062 | 0.0 | 0.54 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.01 Other | | 0.309 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146835 ave 146835 max 146835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146835 Ave neighs/atom = 1265.82 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192626 -3.0437889 -3.0437889 -5.8041256 0.85034554 -0.18454596 -18.078176 -3.0437889 0 192700 -3.043945 -3.043945 -0.0084851642 -0.35094885 0.21098498 0.11450837 -3.043945 0 192800 -3.0439456 -3.0439456 -0.076752975 -0.10838749 -0.16452611 0.042654671 -3.0439456 0 192900 -3.0439457 -3.0439457 -0.0082657539 -0.027910114 -0.0079818023 0.011094654 -3.0439457 0 193000 -3.0439457 -3.0439457 0.00087491057 0.00050093666 0.00072078781 0.0014030072 -3.0439457 0 193100 -3.0439457 -3.0439457 0.0018859158 0.0020705354 0.0017879399 0.0017992721 -3.0439457 0 193183 -3.0439457 -3.0439457 0.00023108145 0.00022281962 0.00068320181 -0.00021277706 -3.0439457 0 Loop time of 10.3602 on 1 procs for 557 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04378892543 -3.0439456861 -3.0439456861 Force two-norm initial, final = 0.0256538 1.04929e-06 Force max component initial, final = 0.0248238 9.37728e-07 Final line search alpha, max atom move = 1 9.37728e-07 Iterations, force evaluations = 557 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.135 | 10.135 | 10.135 | 0.0 | 97.82 Neigh | 0.00896 | 0.00896 | 0.00896 | 0.0 | 0.09 Comm | 0.058001 | 0.058001 | 0.058001 | 0.0 | 0.56 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.01 Other | | 0.1578 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146777 ave 146777 max 146777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146777 Ave neighs/atom = 1265.32 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 : 193183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193183 -3.0456436 -3.0456436 -6.5667829 0.59775852 -0.13134075 -20.166766 -3.0456436 0 193200 -3.0458054 -3.0458054 2.18766 5.4488619 -6.0539469 7.1680651 -3.0458054 0 193300 -3.0458376 -3.0458376 0.1749034 0.48415467 -0.73310403 0.77365955 -3.0458376 0 193400 -3.045842 -3.045842 0.17698238 0.014216039 0.17183943 0.34489167 -3.045842 0 193500 -3.0458423 -3.0458423 0.082278625 0.17728649 0.0464771 0.023072285 -3.0458423 0 193600 -3.0458424 -3.0458424 -0.020425863 -0.032255305 -0.031672308 0.0026500228 -3.0458424 0 193700 -3.0458424 -3.0458424 -0.010852326 0.020177447 0.01976043 -0.072494857 -3.0458424 0 193800 -3.0458424 -3.0458424 0.013889107 0.01285875 0.012735681 0.016072889 -3.0458424 0 193887 -3.0458424 -3.0458424 2.685682e-05 7.2599435e-05 7.3951354e-05 -6.598033e-05 -3.0458424 0 Loop time of 13.6113 on 1 procs for 704 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 = -3.04564358525 -3.04584244687 -3.04584244687 Force two-norm initial, final = 0.0286026 3.8677e-07 Force max component initial, final = 0.0276784 1.01448e-07 Final line search alpha, max atom move = 0.5 5.07241e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.323 | 13.323 | 13.323 | 0.0 | 97.88 Neigh | 0.010597 | 0.010597 | 0.010597 | 0.0 | 0.08 Comm | 0.074235 | 0.074235 | 0.074235 | 0.0 | 0.55 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.01 Other | | 0.2023 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146875 ave 146875 max 146875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146875 Ave neighs/atom = 1266.16 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 : 193887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193887 -3.047727 -3.047727 -7.1878037 0.21155227 -0.0087791086 -21.766184 -3.047727 0 193900 -3.0479176 -3.0479176 -1.4595475 -1.3893917 -1.6733319 -1.3159189 -3.0479176 0 194000 -3.0479637 -3.0479637 -0.94034812 -1.2658332 -0.70674017 -0.84847096 -3.0479637 0 194100 -3.0479641 -3.0479641 -0.022111874 -0.04229408 -0.0067909466 -0.017250595 -3.0479641 0 194200 -3.0479641 -3.0479641 -0.00037387603 -0.00040439338 -0.00029470016 -0.00042253456 -3.0479641 0 194242 -3.0479641 -3.0479641 7.5652667e-08 3.6968493e-07 2.4875868e-07 -3.9148561e-07 -3.0479641 0 Loop time of 6.71247 on 1 procs for 355 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 = -3.0477269986 -3.04796413606 -3.04796413606 Force two-norm initial, final = 0.0308696 1.18102e-07 Force max component initial, final = 0.0298575 2.28287e-08 Final line search alpha, max atom move = 0.5 1.14143e-08 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5528 | 6.5528 | 6.5528 | 0.0 | 97.62 Neigh | 0.020693 | 0.020693 | 0.020693 | 0.0 | 0.31 Comm | 0.03799 | 0.03799 | 0.03799 | 0.0 | 0.57 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.01 Other | | 0.1004 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146996 ave 146996 max 146996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146996 Ave neighs/atom = 1267.21 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 : 194242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194242 -3.0499806 -3.0499806 -7.5882604 -0.36773962 0.23096594 -22.628008 -3.0499806 0 194300 -3.0502258 -3.0502258 1.1880181 1.5662638 0.57277605 1.4250143 -3.0502258 0 194400 -3.0502376 -3.0502376 -0.15186098 -0.19398294 -0.43908346 0.17748346 -3.0502376 0 194500 -3.0502403 -3.0502403 -0.21641955 -0.23397863 -0.0093540287 -0.40592598 -3.0502403 0 194600 -3.0502418 -3.0502418 0.056204163 0.38688981 -0.1398412 -0.078436114 -3.0502418 0 194700 -3.0502421 -3.0502421 0.0045241452 -0.002295383 0.016989907 -0.0011220884 -3.0502421 0 194800 -3.0502421 -3.0502421 -0.00017354323 0.0011153232 -0.0013502877 -0.0002856652 -3.0502421 0 194900 -3.0502421 -3.0502421 -2.2469952e-05 -0.00010205266 1.9813999e-05 1.4828808e-05 -3.0502421 0 194948 -3.0502421 -3.0502421 1.709135e-06 -7.9342616e-06 -5.3713181e-06 1.8432985e-05 -3.0502421 0 Loop time of 14.8785 on 1 procs for 706 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.049980649 -3.05024208929 -3.05024208929 Force two-norm initial, final = 0.0321074 6.61066e-08 Force max component initial, final = 0.031022 2.52724e-08 Final line search alpha, max atom move = 0.5 1.26362e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.545 | 14.545 | 14.545 | 0.0 | 97.76 Neigh | 0.021509 | 0.021509 | 0.021509 | 0.0 | 0.14 Comm | 0.076596 | 0.076596 | 0.076596 | 0.0 | 0.51 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.01 Other | | 0.2339 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147121 ave 147121 max 147121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147121 Ave neighs/atom = 1268.28 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194948 -3.0522874 -3.0522874 -7.6038017 -1.1795432 0.63839439 -22.270256 -3.0522874 0 195000 -3.0525386 -3.0525386 0.88747729 0.76361397 1.0182082 0.8806097 -3.0525386 0 195100 -3.0525451 -3.0525451 0.024813893 0.031478999 0.015080554 0.027882126 -3.0525451 0 195200 -3.0525452 -3.0525452 0.0040176612 0.0022458202 0.0020213247 0.0077858388 -3.0525452 0 195300 -3.0525452 -3.0525452 0.00031525805 -3.6167874e-05 0.00022263916 0.00075930286 -3.0525452 0 195304 -3.0525452 -3.0525452 -2.3851728e-06 2.520595e-06 -8.2106172e-06 -1.4654963e-06 -3.0525452 0 Loop time of 8.07109 on 1 procs for 356 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 = -3.05228738611 -3.0525451805 -3.0525451805 Force two-norm initial, final = 0.0316634 1.49981e-07 Force max component initial, final = 0.0305137 3.12832e-08 Final line search alpha, max atom move = 0.5 1.56416e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9046 | 7.9046 | 7.9046 | 0.0 | 97.94 Neigh | 0.013184 | 0.013184 | 0.013184 | 0.0 | 0.16 Comm | 0.041164 | 0.041164 | 0.041164 | 0.0 | 0.51 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.01 Other | | 0.1116 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147173 ave 147173 max 147173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147173 Ave neighs/atom = 1268.73 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 : 195304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195304 -3.0544506 -3.0544506 -7.0089084 -2.1494479 1.2725511 -20.149828 -3.0544506 0 195400 -3.0546576 -3.0546576 0.50591128 -0.25699876 1.1938329 0.58089966 -3.0546576 0 195500 -3.054664 -3.054664 0.2385392 0.30336766 -0.038075866 0.4503258 -3.054664 0 195600 -3.0546646 -3.0546646 0.055009015 -0.10091166 0.22810962 0.037829086 -3.0546646 0 195700 -3.0546648 -3.0546648 -0.027914761 -0.027024948 -0.097655942 0.040936608 -3.0546648 0 195800 -3.0546649 -3.0546649 0.054106023 0.015578993 0.061628239 0.085110838 -3.0546649 0 195900 -3.0546649 -3.0546649 -0.00090295099 0.00088914443 0.0010967158 -0.0046947132 -3.0546649 0 196000 -3.0546649 -3.0546649 0.0025064791 0.0012675892 0.0017349894 0.0045168587 -3.0546649 0 196031 -3.0546649 -3.0546649 1.4795119e-05 3.7986186e-06 3.3585798e-05 7.0009403e-06 -3.0546649 0 Loop time of 18.6858 on 1 procs for 727 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05445056143 -3.05466486227 -3.05466486227 Force two-norm initial, final = 0.0288248 5.20894e-07 Force max component initial, final = 0.0275929 1.37137e-07 Final line search alpha, max atom move = 0.5 6.85685e-08 Iterations, force evaluations = 727 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.208 | 18.208 | 18.208 | 0.0 | 97.44 Neigh | 0.012398 | 0.012398 | 0.012398 | 0.0 | 0.07 Comm | 0.12307 | 0.12307 | 0.12307 | 0.0 | 0.66 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.01 Other | | 0.3408 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147178 ave 147178 max 147178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147178 Ave neighs/atom = 1268.78 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 : 196031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196031 -3.0562017 -3.0562017 -5.6115521 -3.1832492 2.1521173 -15.803524 -3.0562017 0 196100 -3.056335 -3.056335 -0.98225999 -1.5502375 -0.17119434 -1.2253481 -3.056335 0 196200 -3.0563374 -3.0563374 0.007281426 -0.076652729 -0.0036827331 0.10217974 -3.0563374 0 196300 -3.0563376 -3.0563376 -0.006636442 0.01340973 -0.01440647 -0.018912586 -3.0563376 0 196400 -3.0563376 -3.0563376 -0.0011656103 -0.004228637 0.0032175495 -0.0024857434 -3.0563376 0 196500 -3.0563376 -3.0563376 0.00069966269 0.0022015367 -0.0037501435 0.0036475949 -3.0563376 0 196600 -3.0563376 -3.0563376 3.2885517e-08 1.1774346e-06 8.4666018e-06 -9.5453799e-06 -3.0563376 0 196700 -3.0563376 -3.0563376 -9.4237716e-07 -3.4607003e-06 -3.0955334e-06 3.7291022e-06 -3.0563376 0 196737 -3.0563376 -3.0563376 -2.9445047e-10 -1.9568113e-09 9.5607222e-10 1.1738764e-10 -3.0563376 0 Loop time of 15.972 on 1 procs for 706 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05620173286 -3.0563376175 -3.0563376175 Force two-norm initial, final = 0.0230913 7.91728e-11 Force max component initial, final = 0.0216305 2.24967e-11 Final line search alpha, max atom move = 0.5 1.12483e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.668 | 15.668 | 15.668 | 0.0 | 98.10 Neigh | 0.010982 | 0.010982 | 0.010982 | 0.0 | 0.07 Comm | 0.077338 | 0.077338 | 0.077338 | 0.0 | 0.48 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.01 Other | | 0.2146 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 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 : 196737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196737 -3.0572723 -3.0572723 -3.4217049 -4.0746891 3.1800596 -9.3704851 -3.0572723 0 196800 -3.0573244 -3.0573244 -0.23599404 -0.052208608 0.60213542 -1.2579089 -3.0573244 0 196900 -3.0573266 -3.0573266 0.13417166 0.18209779 0.46276499 -0.2423478 -3.0573266 0 197000 -3.0573269 -3.0573269 0.16573644 0.2218865 0.16094044 0.11438237 -3.0573269 0 197100 -3.0573271 -3.0573271 0.1730045 0.20352371 0.076557002 0.23893278 -3.0573271 0 197200 -3.0573272 -3.0573272 -0.010940346 -0.004044752 0.034510492 -0.063286779 -3.0573272 0 197300 -3.0573272 -3.0573272 -0.0015224044 -0.0025789854 -0.0018193974 -0.00016883051 -3.0573272 0 197400 -3.0573272 -3.0573272 6.6530011e-05 6.3693379e-05 2.4751375e-06 0.00013342152 -3.0573272 0 197441 -3.0573272 -3.0573272 4.0891926e-07 5.1080113e-06 -2.3145212e-06 -1.5667323e-06 -3.0573272 0 Loop time of 14.228 on 1 procs for 704 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05727228512 -3.05732716165 -3.05732716165 Force two-norm initial, final = 0.015165 1.00788e-08 Force max component initial, final = 0.0128207 6.98796e-09 Final line search alpha, max atom move = 0.5 3.49398e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.829 | 13.829 | 13.829 | 0.0 | 97.19 Neigh | 0.029353 | 0.029353 | 0.029353 | 0.0 | 0.21 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 0.78 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.01 Other | | 0.2573 | | | 1.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 197441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197441 -3.0575246 -3.0575246 -0.75373984 -4.5926461 4.1667704 -1.8353438 -3.0575246 0 197500 -3.0575363 -3.0575363 0.12007964 -0.42081891 0.51365462 0.26740322 -3.0575363 0 197600 -3.0575368 -3.0575368 0.15182777 0.082794797 0.16101422 0.2116743 -3.0575368 0 197700 -3.0575369 -3.0575369 -0.00077844371 -0.0010339854 -0.00031269225 -0.00098865344 -3.0575369 0 197800 -3.0575369 -3.0575369 -0.0017517917 -0.0031368528 -0.00085553442 -0.0012629878 -3.0575369 0 197900 -3.0575369 -3.0575369 -0.00017602718 -0.00024265702 4.7094241e-05 -0.00033251875 -3.0575369 0 198000 -3.0575369 -3.0575369 -4.0264089e-06 9.5076435e-07 -1.0048887e-05 -2.9811043e-06 -3.0575369 0 198100 -3.0575369 -3.0575369 -2.4183758e-06 -6.4136803e-07 1.5845606e-08 -6.629605e-06 -3.0575369 0 198145 -3.0575369 -3.0575369 -2.2518338e-07 1.436871e-07 -7.2107056e-07 -9.8166687e-08 -3.0575369 0 Loop time of 16.0726 on 1 procs for 704 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05752455711 -3.05753687241 -3.05753687241 Force two-norm initial, final = 0.00903639 1.82266e-09 Force max component initial, final = 0.00628232 9.86129e-10 Final line search alpha, max atom move = 0.5 4.93064e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.744 | 15.744 | 15.744 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075533 | 0.075533 | 0.075533 | 0.0 | 0.47 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.01 Other | | 0.2519 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147286 ave 147286 max 147286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147286 Ave neighs/atom = 1269.71 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 : 198145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198145 -3.0570419 -3.0570419 1.734965 -4.6806096 4.8269464 5.0585582 -3.0570419 0 198200 -3.05706 -3.05706 -0.031183443 -0.051004496 -0.13100127 0.088455442 -3.05706 0 198300 -3.0570605 -3.0570605 0.013618581 -0.058746802 0.1019931 -0.0023905549 -3.0570605 0 198400 -3.0570606 -3.0570606 -0.00130559 -0.0020156234 -0.00031692358 -0.001584223 -3.0570606 0 198488 -3.0570606 -3.0570606 -0.00018672642 0.00025585696 -9.6367227e-05 -0.00071966899 -3.0570606 0 Loop time of 6.6859 on 1 procs for 343 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05704185688 -3.05706058282 -3.05706058282 Force two-norm initial, final = 0.0117553 1.07354e-06 Force max component initial, final = 0.00691932 9.84361e-07 Final line search alpha, max atom move = 1 9.84361e-07 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5493 | 6.5493 | 6.5493 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036307 | 0.036307 | 0.036307 | 0.0 | 0.54 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.01 Other | | 0.09974 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147358 ave 147358 max 147358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147358 Ave neighs/atom = 1270.33 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 : 198488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198488 -3.0559789 -3.0559789 3.9084942 0.74643582 0.18260223 10.796445 -3.0559789 0 198500 -3.056022 -3.056022 -0.2341675 -2.8217279 2.0076412 0.11158419 -3.056022 0 198600 -3.056032 -3.056032 -0.033589301 -0.09895356 -0.086118538 0.084304195 -3.056032 0 198700 -3.0560321 -3.0560321 -0.024554868 -0.0004569511 -0.025268068 -0.047939584 -3.0560321 0 198800 -3.0560321 -3.0560321 -0.00044045245 -0.0012544982 7.7034644e-05 -0.00014389378 -3.0560321 0 198900 -3.0560321 -3.0560321 0.0021474688 0.0027701567 0.0032277364 0.00044451331 -3.0560321 0 199000 -3.0560321 -3.0560321 -0.00022248717 -0.00031222113 -0.00030052038 -5.4720001e-05 -3.0560321 0 199100 -3.0560321 -3.0560321 0.00026443077 0.00033841053 0.00022434063 0.00023054116 -3.0560321 0 199200 -3.0560321 -3.0560321 -2.1691253e-05 3.7111358e-05 -4.0864548e-05 -6.1320568e-05 -3.0560321 0 199300 -3.0560321 -3.0560321 -2.5148233e-06 -9.9524876e-06 6.2995229e-07 1.7780654e-06 -3.0560321 0 199400 -3.0560321 -3.0560321 -1.5047811e-08 1.7187397e-08 -3.2225098e-08 -3.0105731e-08 -3.0560321 0 199499 -3.0560321 -3.0560321 -3.1179129e-11 5.9051862e-11 -4.8145308e-11 -1.0444394e-10 -3.0560321 0 Loop time of 19.7632 on 1 procs for 1011 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05597889878 -3.05603206871 -3.05603206871 Force two-norm initial, final = 0.0153942 2.04244e-13 Force max component initial, final = 0.0147693 1.42869e-13 Final line search alpha, max atom move = 0.5 7.14346e-14 Iterations, force evaluations = 1011 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.352 | 19.352 | 19.352 | 0.0 | 97.92 Neigh | 0.0098581 | 0.0098581 | 0.0098581 | 0.0 | 0.05 Comm | 0.10697 | 0.10697 | 0.10697 | 0.0 | 0.54 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.01 Other | | 0.2928 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147362 ave 147362 max 147362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147362 Ave neighs/atom = 1270.36 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 : 199499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199499 -3.0548851 -3.0548851 4.0980926 -3.9621272 4.4964868 11.759918 -3.0548851 0 199500 -3.0548889 -3.0548889 -2.9872674 -4.2943036 -2.1172887 -2.5502098 -3.0548889 0 199600 -3.0549479 -3.0549479 0.0045469473 -0.053880093 -0.002384446 0.069905381 -3.0549479 0 199700 -3.054948 -3.054948 -0.0040512123 -0.0026916492 0.0011911575 -0.010653145 -3.054948 0 199800 -3.054948 -3.054948 0.00058982237 -0.00017123333 -0.00013854641 0.0020792469 -3.054948 0 199854 -3.054948 -3.054948 -1.2504631e-07 -3.5071036e-07 2.0898139e-07 -2.3340997e-07 -3.054948 0 Loop time of 6.78469 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 = -3.05488505905 -3.05494801403 -3.05494801403 Force two-norm initial, final = 0.018629 2.83743e-08 Force max component initial, final = 0.0160909 6.13705e-09 Final line search alpha, max atom move = 0.5 3.06853e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6315 | 6.6315 | 6.6315 | 0.0 | 97.74 Neigh | 0.014065 | 0.014065 | 0.014065 | 0.0 | 0.21 Comm | 0.037582 | 0.037582 | 0.037582 | 0.0 | 0.55 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.01 Other | | 0.101 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147206 ave 147206 max 147206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147206 Ave neighs/atom = 1269.02 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 : 199854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199854 -3.053635 -3.053635 4.7470591 -3.5092222 4.2103843 13.540015 -3.053635 0 199900 -3.0537124 -3.0537124 -0.16818878 0.18907 -0.18750519 -0.50613114 -3.0537124 0 200000 -3.0537149 -3.0537149 -0.016412941 -0.0062448437 -0.039460731 -0.003533248 -3.0537149 0 200100 -3.0537149 -3.0537149 0.005149282 0.00032473674 0.0018108398 0.01331227 -3.0537149 0 200200 -3.0537149 -3.0537149 0.00034324098 9.5748684e-05 -1.0022347e-05 0.0009439966 -3.0537149 0 200300 -3.0537149 -3.0537149 -7.9864353e-06 -6.7255678e-05 0.00017056086 -0.00012726449 -3.0537149 0 200348 -3.0537149 -3.0537149 -6.2295664e-05 -6.9806872e-05 -7.8833879e-05 -3.8246241e-05 -3.0537149 0 Loop time of 10.035 on 1 procs for 494 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 = -3.05363503876 -3.053714895 -3.053714895 Force two-norm initial, final = 0.0206528 2.37788e-07 Force max component initial, final = 0.018531 1.07913e-07 Final line search alpha, max atom move = 1 1.07913e-07 Iterations, force evaluations = 494 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8142 | 9.8142 | 9.8142 | 0.0 | 97.80 Neigh | 0.0090871 | 0.0090871 | 0.0090871 | 0.0 | 0.09 Comm | 0.053284 | 0.053284 | 0.053284 | 0.0 | 0.53 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.01 Other | | 0.1577 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147198 ave 147198 max 147198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147198 Ave neighs/atom = 1268.95 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 : 200348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200348 -3.0524335 -3.0524335 4.6872122 -2.9742193 3.6704664 13.365389 -3.0524335 0 200400 -3.0525086 -3.0525086 -0.0039955123 0.062523952 -0.048411115 -0.026099375 -3.0525086 0 200500 -3.0525101 -3.0525101 -0.068397179 -0.068083475 -0.04883125 -0.088276813 -3.0525101 0 200600 -3.0525101 -3.0525101 0.0078344746 0.028124352 0.010712363 -0.015333291 -3.0525101 0 200700 -3.0525101 -3.0525101 -2.177044e-05 -5.4980025e-05 -7.3259777e-05 6.2928483e-05 -3.0525101 0 200800 -3.0525101 -3.0525101 -2.0181712e-05 -1.4147665e-05 5.595039e-06 -5.199251e-05 -3.0525101 0 200900 -3.0525101 -3.0525101 -7.5044916e-06 4.4571591e-05 -2.6838734e-05 -4.0246332e-05 -3.0525101 0 201000 -3.0525101 -3.0525101 1.4510294e-07 3.4663119e-06 1.4154682e-06 -4.4464713e-06 -3.0525101 0 201062 -3.0525101 -3.0525101 -1.2430634e-09 2.3100397e-09 -2.4123909e-09 -3.626839e-09 -3.0525101 0 Loop time of 16.1094 on 1 procs for 714 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05243349148 -3.05251014508 -3.05251014508 Force two-norm initial, final = 0.0200599 1.66328e-10 Force max component initial, final = 0.0182972 3.03642e-11 Final line search alpha, max atom move = 0.5 1.51821e-11 Iterations, force evaluations = 714 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.711 | 15.711 | 15.711 | 0.0 | 97.53 Neigh | 0.010125 | 0.010125 | 0.010125 | 0.0 | 0.06 Comm | 0.10375 | 0.10375 | 0.10375 | 0.0 | 0.64 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.01 Other | | 0.2832 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147302 ave 147302 max 147302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147302 Ave neighs/atom = 1269.84 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 : 201062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201062 -3.0513856 -3.0513856 4.1417209 -2.4229276 3.0043955 11.843695 -3.0513856 0 201100 -3.0514423 -3.0514423 -0.067804286 -0.2411511 -0.5338352 0.57157344 -3.0514423 0 201200 -3.0514461 -3.0514461 0.0094579016 0.013848543 0.013404166 0.0011209955 -3.0514461 0 201300 -3.0514461 -3.0514461 -0.00033061935 -0.00030849694 -0.00090313813 0.00021977704 -3.0514461 0 201398 -3.0514461 -3.0514461 -0.00015906628 -0.00016962749 -0.00025315976 -5.4411589e-05 -3.0514461 0 Loop time of 9.42541 on 1 procs for 336 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05138562365 -3.05144608271 -3.05144608271 Force two-norm initial, final = 0.0176392 4.43796e-07 Force max component initial, final = 0.0162186 3.46746e-07 Final line search alpha, max atom move = 1 3.46746e-07 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1687 | 9.1687 | 9.1687 | 0.0 | 97.28 Neigh | 0.011951 | 0.011951 | 0.011951 | 0.0 | 0.13 Comm | 0.065031 | 0.065031 | 0.065031 | 0.0 | 0.69 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Other | | 0.1792 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147314 ave 147314 max 147314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147314 Ave neighs/atom = 1269.95 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 : 201398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201398 -3.0505465 -3.0505465 3.3513799 -1.8480498 2.2957292 9.6064604 -3.0505465 0 201400 -3.0505491 -3.0505491 0.24671602 1.5080414 0.77597574 -1.5438691 -3.0505491 0 201500 -3.0505865 -3.0505865 0.019933513 -0.0057076358 0.043937776 0.0215704 -3.0505865 0 201600 -3.0505866 -3.0505866 0.035133021 0.10515389 0.021640712 -0.021395535 -3.0505866 0 201700 -3.0505867 -3.0505867 0.0028325604 0.0085171325 -0.0030958727 0.0030764214 -3.0505867 0 201800 -3.0505867 -3.0505867 -0.00034223758 -0.00044382382 -0.00023841694 -0.00034447197 -3.0505867 0 201900 -3.0505867 -3.0505867 -1.1159964e-05 -1.5169128e-05 -4.3858111e-06 -1.3924952e-05 -3.0505867 0 202000 -3.0505867 -3.0505867 -7.0012794e-07 1.4242916e-08 -5.2737662e-07 -1.5872501e-06 -3.0505867 0 202100 -3.0505867 -3.0505867 6.3371678e-10 5.0190481e-10 4.6964933e-10 9.2959621e-10 -3.0505867 0 202105 -3.0505867 -3.0505867 1.0903243e-08 7.1569881e-09 8.5949976e-09 1.6957745e-08 -3.0505867 0 Loop time of 17.7295 on 1 procs for 707 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05054646261 -3.05058665313 -3.05058665313 Force two-norm initial, final = 0.0142348 2.80635e-11 Force max component initial, final = 0.0131583 2.32271e-11 Final line search alpha, max atom move = 1 2.32271e-11 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.36 | 17.36 | 17.36 | 0.0 | 97.91 Neigh | 0.0089066 | 0.0089066 | 0.0089066 | 0.0 | 0.05 Comm | 0.077437 | 0.077437 | 0.077437 | 0.0 | 0.44 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.01 Other | | 0.2825 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147306 ave 147306 max 147306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147306 Ave neighs/atom = 1269.88 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 : 202105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202105 -3.0499431 -3.0499431 2.4278721 -1.2858132 1.610359 6.9590705 -3.0499431 0 202200 -3.0499646 -3.0499646 0.11499385 0.10609105 -0.021063685 0.2599542 -3.0499646 0 202300 -3.0499648 -3.0499648 0.015116602 0.0050316674 -0.03604107 0.076359209 -3.0499648 0 202400 -3.0499648 -3.0499648 -0.0061161214 -0.01714795 -0.020416219 0.019215805 -3.0499648 0 202500 -3.0499648 -3.0499648 -0.0045292632 -0.001292195 -0.0068793867 -0.005416208 -3.0499648 0 202600 -3.0499648 -3.0499648 0.0051391484 -0.003607798 0.011885514 0.0071397288 -3.0499648 0 202700 -3.0499648 -3.0499648 -0.00018042427 0.00011550585 8.3240685e-05 -0.00074001933 -3.0499648 0 202800 -3.0499648 -3.0499648 -1.8923231e-06 7.7499483e-06 -1.8067275e-05 4.6403574e-06 -3.0499648 0 202810 -3.0499648 -3.0499648 -1.4757985e-06 2.8294982e-05 -1.0809942e-05 -2.1912435e-05 -3.0499648 0 Loop time of 15.8091 on 1 procs for 705 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 = -3.04994308533 -3.04996481204 -3.04996481204 Force two-norm initial, final = 0.0102896 5.39399e-08 Force max component initial, final = 0.00953413 3.87724e-08 Final line search alpha, max atom move = 0.5 1.93862e-08 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.5 | 15.5 | 15.5 | 0.0 | 98.04 Neigh | 0.005007 | 0.005007 | 0.005007 | 0.0 | 0.03 Comm | 0.075541 | 0.075541 | 0.075541 | 0.0 | 0.48 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.01 Other | | 0.2277 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147371 ave 147371 max 147371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147371 Ave neighs/atom = 1270.44 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202810 -3.0495877 -3.0495877 1.4370351 -0.73022632 0.93467283 4.1066589 -3.0495877 0 202900 -3.049596 -3.049596 -0.088147933 -0.076970547 -0.054213334 -0.13325992 -3.049596 0 203000 -3.0495961 -3.0495961 0.012322028 0.037680883 -0.0035274976 0.0028126971 -3.0495961 0 203100 -3.0495961 -3.0495961 0.030795201 0.041315988 -0.038090253 0.089159867 -3.0495961 0 203200 -3.0495961 -3.0495961 -2.9648156e-05 0.0016377796 -0.0013123007 -0.00041442337 -3.0495961 0 203289 -3.0495961 -3.0495961 -3.0303945e-07 1.5296826e-05 -1.1980419e-05 -4.2255248e-06 -3.0495961 0 Loop time of 12.1654 on 1 procs for 479 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04958772562 -3.0495961453 -3.0495961453 Force two-norm initial, final = 0.00608065 3.70302e-08 Force max component initial, final = 0.00562713 2.09628e-08 Final line search alpha, max atom move = 1 2.09628e-08 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.919 | 11.919 | 11.919 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091161 | 0.091161 | 0.091161 | 0.0 | 0.75 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.01 Other | | 0.154 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147386 ave 147386 max 147386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147386 Ave neighs/atom = 1270.57 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 : 203289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203289 -3.0494852 -3.0494852 0.4325355 -0.20670808 0.28031515 1.2239994 -3.0494852 0 203300 -3.0494867 -3.0494867 0.029039644 0.025900102 0.041560327 0.019658503 -3.0494867 0 203400 -3.0494869 -3.0494869 0.0077190605 -0.045932129 0.070485004 -0.0013956937 -3.0494869 0 203500 -3.0494869 -3.0494869 0.0089593957 -0.035877325 0.028339258 0.034416254 -3.0494869 0 203600 -3.0494869 -3.0494869 0.016017491 -0.0079604691 0.014842251 0.041170691 -3.0494869 0 203700 -3.049487 -3.049487 0.00051318435 0.0019908714 0.00082500007 -0.0012763185 -3.049487 0 203800 -3.049487 -3.049487 6.8194824e-05 -8.5849462e-05 0.00048402266 -0.00019358872 -3.049487 0 203900 -3.049487 -3.049487 -3.577782e-05 -3.6302848e-06 0.00022392948 -0.00032763265 -3.049487 0 203995 -3.049487 -3.049487 -1.0214591e-09 -6.6525534e-09 7.315627e-10 2.8566135e-09 -3.049487 0 Loop time of 14.8364 on 1 procs for 706 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04948516054 -3.04948695552 -3.04948695552 Force two-norm initial, final = 0.00189807 1.37608e-09 Force max component initial, final = 0.00167734 3.61366e-10 Final line search alpha, max atom move = 0.5 1.80683e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.544 | 14.544 | 14.544 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076707 | 0.076707 | 0.076707 | 0.0 | 0.52 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.01 Other | | 0.2142 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147306 ave 147306 max 147306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147306 Ave neighs/atom = 1269.88 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 : 203995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203995 -3.0496365 -3.0496365 -0.56277976 0.30897611 -0.35931317 -1.6380022 -3.0496365 0 204000 -3.0496381 -3.0496381 0.088141 0.20994237 0.2129264 -0.15844577 -3.0496381 0 204100 -3.0496388 -3.0496388 -0.019695361 -0.036614015 0.083173414 -0.10564548 -3.0496388 0 204200 -3.0496388 -3.0496388 -0.0025674075 -0.039060677 -0.02663734 0.057995795 -3.0496388 0 204300 -3.0496389 -3.0496389 0.013038533 0.05608113 -0.0081447974 -0.0088207338 -3.0496389 0 204400 -3.0496389 -3.0496389 -0.003142634 -0.011490873 0.00046566641 0.0015973044 -3.0496389 0 204500 -3.0496389 -3.0496389 -4.2386483e-05 -0.00046714672 0.00082520916 -0.0004852219 -3.0496389 0 204600 -3.0496389 -3.0496389 5.4132461e-05 -6.081424e-05 0.00013069685 9.2514771e-05 -3.0496389 0 204700 -3.0496389 -3.0496389 -4.214114e-10 -1.377314e-09 1.8259619e-10 -6.9516382e-11 -3.0496389 0 204800 -3.0496389 -3.0496389 -8.0534734e-08 -2.3020815e-07 -1.337253e-07 1.2232925e-07 -3.0496389 0 204808 -3.0496389 -3.0496389 2.4372494e-08 1.7755027e-08 -1.0152496e-08 6.551495e-08 -3.0496389 0 Loop time of 17.4026 on 1 procs for 813 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 = -3.04963654616 -3.04963887355 -3.04963887355 Force two-norm initial, final = 0.00248174 9.66599e-11 Force max component initial, final = 0.00224474 8.9783e-11 Final line search alpha, max atom move = 1 8.9783e-11 Iterations, force evaluations = 813 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.024 | 17.024 | 17.024 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086435 | 0.086435 | 0.086435 | 0.0 | 0.50 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.01 Other | | 0.2911 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147363 ave 147363 max 147363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147363 Ave neighs/atom = 1270.37 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 : 204808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204808 -3.05004 -3.05004 -1.5103574 0.79963122 -0.96735645 -4.3633471 -3.05004 0 204900 -3.0500497 -3.0500497 -0.03332497 -0.028478864 -0.053573445 -0.017922601 -3.0500497 0 205000 -3.0500497 -3.0500497 -0.020254263 0.010331754 -0.027902506 -0.043192036 -3.0500497 0 205100 -3.0500497 -3.0500497 0.0093765789 0.052500547 0.024277863 -0.048648674 -3.0500497 0 205200 -3.0500497 -3.0500497 -0.0013120037 -0.002494385 0.0018896242 -0.0033312504 -3.0500497 0 205300 -3.0500497 -3.0500497 -0.00082987122 0.0022567333 -2.4226524e-05 -0.0047221204 -3.0500497 0 205400 -3.0500497 -3.0500497 -0.000165155 0.0018009328 -0.001501557 -0.00079484085 -3.0500497 0 205500 -3.0500497 -3.0500497 -0.00026083276 0.0015798532 -0.001112435 -0.0012499165 -3.0500497 0 205542 -3.0500497 -3.0500497 8.6096038e-08 7.1596538e-07 -1.0130236e-05 9.6725586e-06 -3.0500497 0 Loop time of 15.7902 on 1 procs for 734 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 = -3.05003996681 -3.05004974232 -3.05004974232 Force two-norm initial, final = 0.0064505 3.14381e-07 Force max component initial, final = 0.00597937 5.76459e-08 Final line search alpha, max atom move = 0.5 2.8823e-08 Iterations, force evaluations = 734 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.47 | 15.47 | 15.47 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089604 | 0.089604 | 0.089604 | 0.0 | 0.57 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.01 Other | | 0.2293 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147398 ave 147398 max 147398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147398 Ave neighs/atom = 1270.67 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 : 205542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205542 -3.0506888 -3.0506888 -2.3959305 1.2933481 -1.5792905 -6.9018491 -3.0506888 0 205600 -3.0507113 -3.0507113 -0.030026469 0.060375878 -0.019389845 -0.13106544 -3.0507113 0 205700 -3.050712 -3.050712 -0.11117081 -0.11943434 -0.12409086 -0.089987242 -3.050712 0 205800 -3.050712 -3.050712 2.2730922e-05 -9.9940833e-05 -0.00071123611 0.00087936971 -3.050712 0 205897 -3.050712 -3.050712 -6.0894761e-07 3.5319487e-07 -2.8570872e-06 6.7704949e-07 -3.050712 0 Loop time of 7.03256 on 1 procs for 355 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05068881918 -3.05071204652 -3.05071204652 Force two-norm initial, final = 0.0102016 2.92485e-07 Force max component initial, final = 0.00945705 7.57543e-08 Final line search alpha, max atom move = 0.5 3.78771e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8762 | 6.8762 | 6.8762 | 0.0 | 97.78 Neigh | 0.004282 | 0.004282 | 0.004282 | 0.0 | 0.06 Comm | 0.052044 | 0.052044 | 0.052044 | 0.0 | 0.74 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.01 Other | | 0.09953 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147518 ave 147518 max 147518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147518 Ave neighs/atom = 1271.71 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205897 -3.0515673 -3.0515673 -3.1822578 1.7860967 -2.1719209 -9.1609492 -3.0515673 0 205900 -3.0515724 -3.0515724 2.6714112 -4.6788776 4.5402428 8.1528684 -3.0515724 0 206000 -3.0516068 -3.0516068 0.23004279 0.23257358 0.412766 0.044788783 -3.0516068 0 206100 -3.051608 -3.051608 -0.12756301 -0.056362553 -0.16102862 -0.16529787 -3.051608 0 206200 -3.0516081 -3.0516081 0.017516459 -0.029691431 0.0033352933 0.078905516 -3.0516081 0 206300 -3.0516081 -3.0516081 0.046714406 0.02496691 0.039536027 0.075640281 -3.0516081 0 206400 -3.0516082 -3.0516082 -0.010370254 -0.0062616608 -0.016901482 -0.0079476199 -3.0516082 0 206492 -3.0516082 -3.0516082 4.8546344e-05 6.8756696e-05 -8.5279401e-05 0.00016216174 -3.0516082 0 Loop time of 13.4571 on 1 procs for 595 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05156731037 -3.05160815423 -3.05160815423 Force two-norm initial, final = 0.0135725 3.54529e-07 Force max component initial, final = 0.0125504 2.22166e-07 Final line search alpha, max atom move = 1 2.22166e-07 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.131 | 13.131 | 13.131 | 0.0 | 97.58 Neigh | 0.0045571 | 0.0045571 | 0.0045571 | 0.0 | 0.03 Comm | 0.080728 | 0.080728 | 0.080728 | 0.0 | 0.60 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.01 Other | | 0.2401 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147490 ave 147490 max 147490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147490 Ave neighs/atom = 1271.47 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 : 206492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206492 -3.052642 -3.052642 -3.8390802 2.2435655 -2.7602234 -11.000583 -3.052642 0 206500 -3.0526826 -3.0526826 0.64702591 1.1026105 1.0076378 -0.16917052 -3.0526826 0 206600 -3.0526987 -3.0526987 0.37631122 0.42291946 0.71798959 -0.011975386 -3.0526987 0 206700 -3.0527006 -3.0527006 0.018491624 0.11178586 0.11387618 -0.17018717 -3.0527006 0 206800 -3.052701 -3.052701 -0.11020414 -0.064047905 -0.10466838 -0.16189615 -3.052701 0 206900 -3.0527011 -3.0527011 -0.002081554 0.014070951 -0.014041423 -0.00627419 -3.0527011 0 207000 -3.0527011 -3.0527011 -0.0029634881 -0.0013897855 -0.01772774 0.010227061 -3.0527011 0 207100 -3.0527011 -3.0527011 -0.002144461 -0.0045274055 -0.0080360901 0.0061301125 -3.0527011 0 207200 -3.0527011 -3.0527011 -0.00095083629 -0.0071780411 0.0020837524 0.0022417798 -3.0527011 0 207300 -3.0527011 -3.0527011 4.3804815e-05 -0.0001038023 -9.5486879e-05 0.00033070362 -3.0527011 0 207400 -3.0527011 -3.0527011 1.0125177e-06 -3.2132144e-05 -5.0196778e-05 8.5366475e-05 -3.0527011 0 207500 -3.0527011 -3.0527011 3.3758514e-06 -5.0871234e-06 -8.1954987e-06 2.3410176e-05 -3.0527011 0 207600 -3.0527011 -3.0527011 -3.726228e-07 -2.3608434e-07 -4.8185001e-07 -3.9993404e-07 -3.0527011 0 207700 -3.0527011 -3.0527011 4.1567349e-09 3.7630363e-08 -1.7892282e-08 -7.2678769e-09 -3.0527011 0 207800 -3.0527011 -3.0527011 1.456967e-10 1.7520062e-10 2.0346538e-10 5.8424115e-11 -3.0527011 0 207816 -3.0527011 -3.0527011 -2.3367831e-10 9.3864724e-12 -9.0104238e-11 -6.2031716e-10 -3.0527011 0 Loop time of 32.0287 on 1 procs for 1324 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 = -3.05264196911 -3.05270113869 -3.05270113869 Force two-norm initial, final = 0.0163644 1.05456e-12 Force max component initial, final = 0.0150674 8.49675e-13 Final line search alpha, max atom move = 1 8.49675e-13 Iterations, force evaluations = 1324 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.407 | 31.407 | 31.407 | 0.0 | 98.06 Neigh | 0.010084 | 0.010084 | 0.010084 | 0.0 | 0.03 Comm | 0.16994 | 0.16994 | 0.16994 | 0.0 | 0.53 Output | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.00 Modify | 0.0017445 | 0.0017445 | 0.0017445 | 0.0 | 0.01 Other | | 0.439 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147386 ave 147386 max 147386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147386 Ave neighs/atom = 1270.57 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 : 207816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207816 -3.0538485 -3.0538485 -4.2171019 2.7057314 -3.2966183 -12.060419 -3.0538485 0 207900 -3.0539178 -3.0539178 -0.30904655 -0.88431433 0.061857575 -0.10468291 -3.0539178 0 208000 -3.0539205 -3.0539205 0.15782356 0.12313109 0.35534996 -0.0050103839 -3.0539205 0 208100 -3.0539207 -3.0539207 0.023226496 -0.013672983 0.12198651 -0.038634037 -3.0539207 0 208200 -3.0539208 -3.0539208 -0.033493275 -0.037147993 -0.061285287 -0.0020465463 -3.0539208 0 208300 -3.0539208 -3.0539208 -0.0074650495 -0.0081227634 0.00028010419 -0.014552489 -3.0539208 0 208400 -3.0539208 -3.0539208 -0.0031541365 -0.0086109228 -0.0035104916 0.002659005 -3.0539208 0 208500 -3.0539208 -3.0539208 -0.00086643757 0.00028844743 -0.00017544278 -0.0027123173 -3.0539208 0 208600 -3.0539208 -3.0539208 0.00014700687 0.001403476 0.00096524259 -0.001927698 -3.0539208 0 208700 -3.0539208 -3.0539208 0.00014400622 8.8515372e-05 5.517735e-05 0.00028832593 -3.0539208 0 208800 -3.0539208 -3.0539208 -1.1841498e-05 -1.5109805e-05 -1.6997248e-05 -3.417441e-06 -3.0539208 0 208870 -3.0539208 -3.0539208 -4.8325926e-07 -4.3175168e-07 -4.918799e-07 -5.261462e-07 -3.0539208 0 Loop time of 22.2259 on 1 procs for 1054 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05384846427 -3.05392077103 -3.05392077103 Force two-norm initial, final = 0.0180984 2.24689e-09 Force max component initial, final = 0.0165147 7.20504e-10 Final line search alpha, max atom move = 0.5 3.60252e-10 Iterations, force evaluations = 1054 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.692 | 21.692 | 21.692 | 0.0 | 97.60 Neigh | 0.05216 | 0.05216 | 0.05216 | 0.0 | 0.23 Comm | 0.13139 | 0.13139 | 0.13139 | 0.0 | 0.59 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.01 Other | | 0.3492 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147394 ave 147394 max 147394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147394 Ave neighs/atom = 1270.64 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 : 208870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208870 -3.0550726 -3.0550726 -4.184962 3.1810451 -3.7477878 -11.988143 -3.0550726 0 208900 -3.0551374 -3.0551374 0.21482298 -0.33693627 -0.51122035 1.4926256 -3.0551374 0 209000 -3.0551448 -3.0551448 -0.0038254462 -0.092830405 0.14797555 -0.066621484 -3.0551448 0 209100 -3.0551452 -3.0551452 -0.0038321873 -0.014536588 0.043065792 -0.040025766 -3.0551452 0 209200 -3.0551452 -3.0551452 0.0025104029 0.00077715944 0.02168748 -0.01493343 -3.0551452 0 209300 -3.0551452 -3.0551452 0.0034849846 0.0057138251 0.0037967916 0.00094433717 -3.0551452 0 209381 -3.0551452 -3.0551452 -3.6671272e-05 -4.5987177e-05 -3.0997703e-05 -3.3028936e-05 -3.0551452 0 Loop time of 10.3236 on 1 procs for 511 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05507261371 -3.05514517543 -3.05514517543 Force two-norm initial, final = 0.0183131 9.32071e-08 Force max component initial, final = 0.0164111 6.2926e-08 Final line search alpha, max atom move = 1 6.2926e-08 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.11 | 10.11 | 10.11 | 0.0 | 97.93 Neigh | 0.0095217 | 0.0095217 | 0.0095217 | 0.0 | 0.09 Comm | 0.054847 | 0.054847 | 0.054847 | 0.0 | 0.53 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.01 Other | | 0.1483 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147382 ave 147382 max 147382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147382 Ave neighs/atom = 1270.53 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 : 209381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209381 -3.0561314 -3.0561314 -3.5420504 3.6211343 -4.047808 -10.199477 -3.0561314 0 209400 -3.0561805 -3.0561805 -0.14214207 -0.4420013 0.44452975 -0.42895465 -3.0561805 0 209500 -3.0561856 -3.0561856 -0.0062080137 0.24747441 0.018108131 -0.28420658 -3.0561856 0 209600 -3.0561857 -3.0561857 -0.017239374 -0.095985972 0.013197623 0.031070226 -3.0561857 0 209700 -3.0561858 -3.0561858 0.011371237 0.02204341 0.0066099095 0.0054603897 -3.0561858 0 209800 -3.0561858 -3.0561858 -0.00222153 -0.0020760321 -0.0020280718 -0.002560486 -3.0561858 0 209900 -3.0561858 -3.0561858 0.0011252731 0.0033561206 0.0026703363 -0.0026506374 -3.0561858 0 210000 -3.0561858 -3.0561858 0.0014186026 -2.2728957e-05 0.00041794377 0.003860593 -3.0561858 0 210085 -3.0561858 -3.0561858 3.1166353e-05 0.0001465496 0.00010548192 -0.00015853246 -3.0561858 0 Loop time of 15.3937 on 1 procs for 704 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 = -3.05613138638 -3.05618578751 -3.05618578751 Force two-norm initial, final = 0.016299 4.13349e-07 Force max component initial, final = 0.0139586 2.16975e-07 Final line search alpha, max atom move = 0.5 1.08487e-07 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.055 | 15.055 | 15.055 | 0.0 | 97.80 Neigh | 0.010999 | 0.010999 | 0.010999 | 0.0 | 0.07 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.65 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.01 Other | | 0.2269 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147118 ave 147118 max 147118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147118 Ave neighs/atom = 1268.26 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 : 210085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210085 -3.0567752 -3.0567752 -2.0738983 3.954472 -4.0727221 -6.1034448 -3.0567752 0 210100 -3.0567965 -3.0567965 0.0978006 0.31054587 0.34737901 -0.36452308 -3.0567965 0 210200 -3.0567994 -3.0567994 0.049949077 0.19716173 0.15329004 -0.20060454 -3.0567994 0 210300 -3.0567996 -3.0567996 -0.038274909 -0.004312556 -0.036533985 -0.073978185 -3.0567996 0 210400 -3.0567997 -3.0567997 -0.00055548183 0.0019388427 -0.0023607346 -0.0012445536 -3.0567997 0 210500 -3.0567997 -3.0567997 -0.00024824659 0.0002523571 -0.00059024355 -0.00040685333 -3.0567997 0 210600 -3.0567997 -3.0567997 -2.1272583e-05 -2.5979578e-07 -1.9552727e-05 -4.4005226e-05 -3.0567997 0 210700 -3.0567997 -3.0567997 -8.8546364e-07 -7.3563658e-07 2.3024178e-06 -4.2231721e-06 -3.0567997 0 210789 -3.0567997 -3.0567997 -2.2531743e-08 -2.6449499e-09 6.8103116e-09 -7.176059e-08 -3.0567997 0 Loop time of 14.6338 on 1 procs for 704 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05677521932 -3.05679965294 -3.05679965294 Force two-norm initial, final = 0.0117029 1.60543e-10 Force max component initial, final = 0.00835105 9.81908e-11 Final line search alpha, max atom move = 0.5 4.90954e-11 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.252 | 14.252 | 14.252 | 0.0 | 97.39 Neigh | 0.026993 | 0.026993 | 0.026993 | 0.0 | 0.18 Comm | 0.10582 | 0.10582 | 0.10582 | 0.0 | 0.72 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.01 Other | | 0.2476 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147162 ave 147162 max 147162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147162 Ave neighs/atom = 1268.64 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 : 210789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210789 -3.0567445 -3.0567445 0.24821458 4.0840487 -3.7301385 0.39073353 -3.0567445 0 210800 -3.0567523 -3.0567523 -0.46000409 -0.015720482 -1.3836063 0.019314541 -3.0567523 0 210900 -3.056754 -3.056754 -0.17607243 0.031546144 -0.33807131 -0.22169213 -3.056754 0 211000 -3.0567544 -3.0567544 0.16469943 -0.028126699 0.50941256 0.012812435 -3.0567544 0 211100 -3.0567546 -3.0567546 0.013599889 0.062017405 -0.048668724 0.027450985 -3.0567546 0 211200 -3.0567546 -3.0567546 -0.0013011375 -0.0045717607 -0.0029421675 0.0036105159 -3.0567546 0 211300 -3.0567546 -3.0567546 -7.0436256e-05 -0.00031678808 0.00021906991 -0.0001135906 -3.0567546 0 211400 -3.0567546 -3.0567546 -3.1221172e-06 3.213233e-06 1.6215971e-06 -1.4201182e-05 -3.0567546 0 211495 -3.0567546 -3.0567546 -8.35024e-11 5.4416292e-10 -4.4593825e-10 -3.4873187e-10 -3.0567546 0 Loop time of 15.2135 on 1 procs for 706 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05674445202 -3.05675458004 -3.05675458004 Force two-norm initial, final = 0.00777428 1.26931e-10 Force max component initial, final = 0.00558728 3.21661e-11 Final line search alpha, max atom move = 0.5 1.60831e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.925 | 14.925 | 14.925 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075288 | 0.075288 | 0.075288 | 0.0 | 0.49 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.01 Other | | 0.2116 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 211495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211495 -3.0558922 -3.0558922 3.1352 3.8655459 -3.037698 8.5777521 -3.0558922 0 211500 -3.0559213 -3.0559213 -2.358254 3.2507368 -4.6984684 -5.6270303 -3.0559213 0 211600 -3.0559351 -3.0559351 -0.027576871 -0.0062887353 0.17276253 -0.24920441 -3.0559351 0 211700 -3.0559361 -3.0559361 0.064809039 -0.049226965 0.24643616 -0.002782076 -3.0559361 0 211800 -3.0559363 -3.0559363 0.0055371587 -0.048180296 0.087668702 -0.02287693 -3.0559363 0 211900 -3.0559364 -3.0559364 0.0056170761 0.04517642 -0.00011026411 -0.028214927 -3.0559364 0 212000 -3.0559364 -3.0559364 0.0031991125 0.0053268887 -0.0025653326 0.0068357813 -3.0559364 0 212100 -3.0559364 -3.0559364 -0.0043737597 -0.0065638986 -0.0015699012 -0.0049874795 -3.0559364 0 212200 -3.0559364 -3.0559364 -0.00010906741 0.00039150171 5.9357614e-05 -0.00077806155 -3.0559364 0 212300 -3.0559364 -3.0559364 -1.1199692e-05 8.485027e-06 1.4074443e-05 -5.6158546e-05 -3.0559364 0 212400 -3.0559364 -3.0559364 -9.0794497e-07 -9.1452789e-07 1.4828476e-07 -1.9575918e-06 -3.0559364 0 212500 -3.0559364 -3.0559364 -1.0006511e-08 2.7392613e-09 -7.2733355e-11 -3.268606e-08 -3.0559364 0 212550 -3.0559364 -3.0559364 2.6704231e-09 7.5246742e-09 -2.7436133e-09 3.2302084e-09 -3.0559364 0 Loop time of 21.1438 on 1 procs for 1055 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 = -3.05589223071 -3.0559363998 -3.0559363998 Force two-norm initial, final = 0.0140587 1.27455e-11 Force max component initial, final = 0.0117351 1.02954e-11 Final line search alpha, max atom move = 0.5 5.14769e-12 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.688 | 20.688 | 20.688 | 0.0 | 97.84 Neigh | 0.0048962 | 0.0048962 | 0.0048962 | 0.0 | 0.02 Comm | 0.11511 | 0.11511 | 0.11511 | 0.0 | 0.54 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.01 Other | | 0.3344 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147190 ave 147190 max 147190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147190 Ave neighs/atom = 1268.88 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212550 -3.0542915 -3.0542915 5.9185951 3.2004671 -2.1432632 16.698582 -3.0542915 0 212600 -3.054408 -3.054408 0.35058844 0.7897422 -0.56284586 0.82486899 -3.054408 0 212700 -3.0544171 -3.0544171 0.11178474 0.11082683 0.071514398 0.15301298 -3.0544171 0 212800 -3.0544183 -3.0544183 0.038663705 0.071525017 0.017404376 0.02706172 -3.0544183 0 212900 -3.0544186 -3.0544186 0.019741224 -0.002902696 0.043150255 0.018976112 -3.0544186 0 213000 -3.0544187 -3.0544187 -0.023978997 -0.034717427 -0.017846276 -0.019373286 -3.0544187 0 213100 -3.0544187 -3.0544187 0.0064793079 -0.0041296496 0.007349063 0.01621851 -3.0544187 0 213200 -3.0544187 -3.0544187 -0.0010392879 -0.0021342879 0.0031406342 -0.00412421 -3.0544187 0 213254 -3.0544187 -3.0544187 0.00011437808 0.00013465569 0.00014823671 6.0241849e-05 -3.0544187 0 Loop time of 14.3216 on 1 procs for 704 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05429147224 -3.05441870391 -3.05441870391 Force two-norm initial, final = 0.0243724 4.47179e-07 Force max component initial, final = 0.0228493 2.02921e-07 Final line search alpha, max atom move = 0.5 1.01461e-07 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.016 | 14.016 | 14.016 | 0.0 | 97.87 Neigh | 0.014907 | 0.014907 | 0.014907 | 0.0 | 0.10 Comm | 0.074774 | 0.074774 | 0.074774 | 0.0 | 0.52 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.01 Other | | 0.2148 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147070 ave 147070 max 147070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147070 Ave neighs/atom = 1267.84 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 : 213254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213254 -3.052206 -3.052206 7.9993735 2.2275502 -1.2617724 23.032343 -3.052206 0 213300 -3.0524175 -3.0524175 0.5344999 -0.51098821 1.7996719 0.31481599 -3.0524175 0 213400 -3.0524248 -3.0524248 -0.2366091 -0.55673538 -0.024408228 -0.12868368 -3.0524248 0 213500 -3.052425 -3.052425 -0.03546949 0.0018537298 -0.13687586 0.028613665 -3.052425 0 213600 -3.0524251 -3.0524251 0.0064078655 0.050066909 -0.018825972 -0.01201734 -3.0524251 0 213700 -3.0524251 -3.0524251 -0.0070854193 -0.009614659 -0.0098554525 -0.0017861464 -3.0524251 0 213800 -3.0524251 -3.0524251 0.00064836302 0.00044795547 0.0014754247 2.1708913e-05 -3.0524251 0 213900 -3.0524251 -3.0524251 -5.5226166e-05 -0.00014187912 -9.9026064e-05 7.5226688e-05 -3.0524251 0 213960 -3.0524251 -3.0524251 -1.0278619e-08 2.8982545e-06 -3.0949038e-06 1.6581344e-07 -3.0524251 0 Loop time of 16.9274 on 1 procs for 706 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0522060222 -3.05242508373 -3.05242508373 Force two-norm initial, final = 0.032927 1.57193e-08 Force max component initial, final = 0.0315267 4.23832e-09 Final line search alpha, max atom move = 0.5 2.11916e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.584 | 16.584 | 16.584 | 0.0 | 97.97 Neigh | 0.014257 | 0.014257 | 0.014257 | 0.0 | 0.08 Comm | 0.078366 | 0.078366 | 0.078366 | 0.0 | 0.46 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.01 Other | | 0.2492 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147042 ave 147042 max 147042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147042 Ave neighs/atom = 1267.6 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 : 213960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213960 -3.0499416 -3.0499416 9.0569762 1.1726706 -0.55625529 26.554513 -3.0499416 0 214000 -3.0502082 -3.0502082 -0.16758512 1.3926769 -1.9734753 0.078043029 -3.0502082 0 214100 -3.0502181 -3.0502181 0.017268952 -0.0079377608 0.032974905 0.026769712 -3.0502181 0 214200 -3.0502181 -3.0502181 -0.022897208 0.013115185 -0.062622317 -0.019184492 -3.0502181 0 214300 -3.0502181 -3.0502181 -0.0088878679 0.0069603506 -0.019934364 -0.01368959 -3.0502181 0 214400 -3.0502181 -3.0502181 -2.6551474e-05 -0.0002102037 0.00018350346 -5.2954184e-05 -3.0502181 0 214415 -3.0502181 -3.0502181 -1.456521e-06 -2.9519492e-05 -1.7602025e-05 4.2751954e-05 -3.0502181 0 Loop time of 9.58117 on 1 procs for 455 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 = -3.04994158413 -3.0502181491 -3.0502181491 Force two-norm initial, final = 0.0377511 3.13715e-07 Force max component initial, final = 0.0363646 6.25751e-08 Final line search alpha, max atom move = 0.5 3.12876e-08 Iterations, force evaluations = 455 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.376 | 9.376 | 9.376 | 0.0 | 97.86 Neigh | 0.018567 | 0.018567 | 0.018567 | 0.0 | 0.19 Comm | 0.049547 | 0.049547 | 0.049547 | 0.0 | 0.52 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.01 Other | | 0.1363 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146948 ave 146948 max 146948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146948 Ave neighs/atom = 1266.79 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 : 214415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214415 -3.047726 -3.047726 9.1563177 0.2127979 -0.1174935 27.373649 -3.047726 0 214500 -3.0480044 -3.0480044 -0.12264873 -0.60315113 0.26013086 -0.024925905 -3.0480044 0 214600 -3.04801 -3.04801 0.19037673 -0.033792563 0.22643706 0.37848569 -3.04801 0 214700 -3.0480117 -3.0480117 -0.27932294 -0.45150376 -0.33704675 -0.049418325 -3.0480117 0 214800 -3.0480124 -3.0480124 0.064176009 -0.15292156 -0.034357329 0.37980691 -3.0480124 0 214900 -3.0480125 -3.0480125 0.00039047216 -0.00045639648 -2.4895005e-05 0.001652708 -3.0480125 0 215000 -3.0480125 -3.0480125 -2.7138814e-05 -0.00039367575 -0.00059909045 0.00091134977 -3.0480125 0 215100 -3.0480125 -3.0480125 1.926877e-06 -8.9994642e-06 7.275649e-07 1.405253e-05 -3.0480125 0 215122 -3.0480125 -3.0480125 -3.4484114e-09 1.1907847e-07 -1.3148028e-07 2.056574e-09 -3.0480125 0 Loop time of 15.1435 on 1 procs for 707 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04772597217 -3.04801245693 -3.04801245693 Force two-norm initial, final = 0.0388559 1.70696e-09 Force max component initial, final = 0.0375066 4.44491e-10 Final line search alpha, max atom move = 0.5 2.22246e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.832 | 14.832 | 14.832 | 0.0 | 97.94 Neigh | 0.013103 | 0.013103 | 0.013103 | 0.0 | 0.09 Comm | 0.078465 | 0.078465 | 0.078465 | 0.0 | 0.52 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.01 Other | | 0.2185 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146887 ave 146887 max 146887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146887 Ave neighs/atom = 1266.27 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 : 215122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215122 -3.0456853 -3.0456853 8.6723381 -0.46939845 0.15989949 26.326513 -3.0456853 0 215200 -3.0459427 -3.0459427 -0.4026828 -1.1053787 -0.059402008 -0.043267662 -3.0459427 0 215300 -3.0459463 -3.0459463 0.029216829 0.081030436 0.0066035901 1.6461456e-05 -3.0459463 0 215400 -3.0459464 -3.0459464 0.0054905658 -0.0011599016 0.0044345611 0.013197038 -3.0459464 0 215477 -3.0459464 -3.0459464 -3.1106552e-07 -1.3090607e-05 1.5826906e-05 -3.669495e-06 -3.0459464 0 Loop time of 7.94506 on 1 procs for 355 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 = -3.04568534583 -3.0459463987 -3.0459463987 Force two-norm initial, final = 0.0373566 2.57625e-07 Force max component initial, final = 0.0360922 5.23351e-08 Final line search alpha, max atom move = 0.5 2.61675e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7661 | 7.7661 | 7.7661 | 0.0 | 97.75 Neigh | 0.018416 | 0.018416 | 0.018416 | 0.0 | 0.23 Comm | 0.038929 | 0.038929 | 0.038929 | 0.0 | 0.49 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.01 Other | | 0.1211 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146815 ave 146815 max 146815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146815 Ave neighs/atom = 1265.65 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 : 215477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215477 -3.0438767 -3.0438767 7.8049224 -0.91968688 0.27699439 24.05746 -3.0438767 0 215500 -3.044077 -3.044077 0.76745042 6.0692304 -1.201328 -2.565551 -3.044077 0 215600 -3.0440934 -3.0440934 0.18188353 0.29255284 0.30715492 -0.054057155 -3.0440934 0 215700 -3.0440939 -3.0440939 0.044208278 0.051139057 -0.053252052 0.13473783 -3.0440939 0 215800 -3.0440941 -3.0440941 0.05135839 0.15129201 -0.039592087 0.042375249 -3.0440941 0 215900 -3.0440942 -3.0440942 -0.0058940255 0.00013775194 -0.0054486324 -0.012371196 -3.0440942 0 216000 -3.0440942 -3.0440942 0.0038101592 0.0036826032 0.0062347049 0.0015131694 -3.0440942 0 216100 -3.0440942 -3.0440942 6.023367e-05 -0.00074131767 -8.9015981e-05 0.0010110347 -3.0440942 0 216191 -3.0440942 -3.0440942 2.4308595e-07 -4.0946843e-07 2.9067966e-08 1.1096583e-06 -3.0440942 0 Loop time of 13.6575 on 1 procs for 714 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 = -3.04387672893 -3.04409423832 -3.04409423832 Force two-norm initial, final = 0.0341465 1.67591e-08 Force max component initial, final = 0.0329997 4.40254e-09 Final line search alpha, max atom move = 0.5 2.20127e-09 Iterations, force evaluations = 714 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.362 | 13.362 | 13.362 | 0.0 | 97.84 Neigh | 0.013597 | 0.013597 | 0.013597 | 0.0 | 0.10 Comm | 0.074738 | 0.074738 | 0.074738 | 0.0 | 0.55 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.01 Other | | 0.2061 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15287 ave 15287 max 15287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146683 ave 146683 max 146683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146683 Ave neighs/atom = 1264.51 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 : 216191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216191 -3.0423189 -3.0423189 6.7720933 -1.147702 0.31304458 21.150937 -3.0423189 0 216200 -3.0424537 -3.0424537 -0.9842837 3.7147528 -5.5000962 -1.1675076 -3.0424537 0 216300 -3.0424878 -3.0424878 0.0078962911 -0.13586668 0.0053641808 0.15419137 -3.0424878 0 216400 -3.0424879 -3.0424879 0.081299981 0.05992123 0.13450246 0.049476256 -3.0424879 0 216500 -3.0424879 -3.0424879 0.0009493622 0.001953286 3.918206e-05 0.00085561857 -3.0424879 0 216600 -3.0424879 -3.0424879 2.7784559e-05 -1.4049595e-06 -1.8593707e-05 0.00010335234 -3.0424879 0 216700 -3.0424879 -3.0424879 -4.1129734e-05 -5.6853079e-05 -4.8007035e-05 -1.8529089e-05 -3.0424879 0 216800 -3.0424879 -3.0424879 -9.6394348e-07 6.1070997e-08 -2.1323977e-07 -2.7396617e-06 -3.0424879 0 216900 -3.0424879 -3.0424879 4.8791464e-07 3.9370896e-07 5.3941601e-07 5.3061894e-07 -3.0424879 0 217000 -3.0424879 -3.0424879 1.2656673e-07 2.0711662e-07 8.7680056e-08 8.4903516e-08 -3.0424879 0 217100 -3.0424879 -3.0424879 -1.6618566e-11 1.699904e-09 -1.4811088e-09 -2.6865091e-10 -3.0424879 0 217170 -3.0424879 -3.0424879 -1.530009e-10 2.9419446e-11 -2.3303715e-10 -2.5538499e-10 -3.0424879 0 Loop time of 20.5386 on 1 procs for 979 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04231886501 -3.04248791688 -3.04248791688 Force two-norm initial, final = 0.0300375 4.81989e-13 Force max component initial, final = 0.0290279 3.50491e-13 Final line search alpha, max atom move = 1 3.50491e-13 Iterations, force evaluations = 979 1953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.12 | 20.12 | 20.12 | 0.0 | 97.96 Neigh | 0.017347 | 0.017347 | 0.017347 | 0.0 | 0.08 Comm | 0.11699 | 0.11699 | 0.11699 | 0.0 | 0.57 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.01 Other | | 0.2822 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146618 ave 146618 max 146618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146618 Ave neighs/atom = 1263.95 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217170 -3.0410116 -3.0410116 5.6946806 -1.2160509 0.30645596 17.993637 -3.0410116 0 217200 -3.041125 -3.041125 -0.032266874 -0.30971283 0.41619309 -0.20328088 -3.041125 0 217300 -3.0411342 -3.0411342 0.32577675 0.091514722 0.68295971 0.20285582 -3.0411342 0 217400 -3.0411347 -3.0411347 -0.028426079 -0.22600694 -0.011550044 0.15227875 -3.0411347 0 217500 -3.041135 -3.041135 -0.01707222 -0.066449303 -0.050656609 0.065889251 -3.041135 0 217600 -3.0411351 -3.0411351 -0.0011862502 -0.0016677732 -0.0021686287 0.0002776514 -3.0411351 0 217700 -3.0411351 -3.0411351 0.00069223355 0.0014438938 -0.00080602341 0.0014388303 -3.0411351 0 217800 -3.0411351 -3.0411351 -3.3974658e-07 2.7616145e-06 -1.1875446e-06 -2.5933096e-06 -3.0411351 0 217877 -3.0411351 -3.0411351 3.7333921e-09 2.7401701e-08 -3.7800032e-08 2.1598507e-08 -3.0411351 0 Loop time of 13.2762 on 1 procs for 707 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 = -3.0410116033 -3.0411351494 -3.0411351494 Force two-norm initial, final = 0.0255699 8.76907e-10 Force max component initial, final = 0.0247064 1.83259e-10 Final line search alpha, max atom move = 0.5 9.16293e-11 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.989 | 12.989 | 12.989 | 0.0 | 97.83 Neigh | 0.013484 | 0.013484 | 0.013484 | 0.0 | 0.10 Comm | 0.073622 | 0.073622 | 0.073622 | 0.0 | 0.55 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.01 Other | | 0.1993 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146558 ave 146558 max 146558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146558 Ave neighs/atom = 1263.43 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 : 217877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217877 -3.0399473 -3.0399473 4.648863 -1.1290409 0.27931995 14.79631 -3.0399473 0 217900 -3.0400207 -3.0400207 -0.77610115 -1.12667 -0.54814855 -0.65348486 -3.0400207 0 218000 -3.0400317 -3.0400317 0.067481319 0.03400873 0.015340182 0.15309505 -3.0400317 0 218100 -3.0400318 -3.0400318 -0.045581222 -0.2380544 -0.024738837 0.12604958 -3.0400318 0 218200 -3.0400318 -3.0400318 -0.00054793786 -0.00028745394 -0.00059812157 -0.00075823808 -3.0400318 0 218235 -3.0400318 -3.0400318 3.587667e-05 5.6394892e-05 2.0664214e-05 3.0570903e-05 -3.0400318 0 Loop time of 6.81606 on 1 procs for 358 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 = -3.03994727391 -3.04003183507 -3.04003183507 Force two-norm initial, final = 0.0210358 2.0723e-07 Force max component initial, final = 0.0203245 7.74947e-08 Final line search alpha, max atom move = 0.5 3.87474e-08 Iterations, force evaluations = 358 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6599 | 6.6599 | 6.6599 | 0.0 | 97.71 Neigh | 0.014121 | 0.014121 | 0.014121 | 0.0 | 0.21 Comm | 0.038337 | 0.038337 | 0.038337 | 0.0 | 0.56 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.01 Other | | 0.1031 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146470 ave 146470 max 146470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146470 Ave neighs/atom = 1262.67 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 : 218235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218235 -3.0391161 -3.0391161 3.6104319 -0.97136304 0.21818323 11.584475 -3.0391161 0 218300 -3.0391656 -3.0391656 -0.067383228 0.27561066 0.07101448 -0.54877482 -3.0391656 0 218400 -3.0391683 -3.0391683 -0.22172562 -0.24166166 -0.5332325 0.10971729 -3.0391683 0 218500 -3.0391689 -3.0391689 0.040616298 -0.092412209 0.029354844 0.18490626 -3.0391689 0 218600 -3.0391691 -3.0391691 -0.06144887 -0.018504129 -0.16327593 -0.0025665534 -3.0391691 0 218700 -3.0391691 -3.0391691 -0.0078703412 -0.027183596 -0.0034199625 0.0069925353 -3.0391691 0 218800 -3.0391691 -3.0391691 0.0024504189 -0.0038468315 6.3162353e-05 0.011134926 -3.0391691 0 218900 -3.0391691 -3.0391691 0.00017070714 0.00019848689 0.00071584602 -0.0004022115 -3.0391691 0 218941 -3.0391691 -3.0391691 2.9693396e-07 1.4533934e-06 -1.5779551e-06 1.0153636e-06 -3.0391691 0 Loop time of 13.4184 on 1 procs for 706 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 = -3.03911608606 -3.03916909821 -3.03916909821 Force two-norm initial, final = 0.0164817 1.13857e-07 Force max component initial, final = 0.0159182 2.63771e-08 Final line search alpha, max atom move = 0.5 1.31885e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.091 | 13.091 | 13.091 | 0.0 | 97.56 Neigh | 0.049797 | 0.049797 | 0.049797 | 0.0 | 0.37 Comm | 0.076357 | 0.076357 | 0.076357 | 0.0 | 0.57 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.01 Other | | 0.2006 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146436 ave 146436 max 146436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146436 Ave neighs/atom = 1262.38 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 : 218941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218941 -3.0385078 -3.0385078 2.6281082 -0.7653531 0.16880497 8.4808728 -3.0385078 0 219000 -3.0385349 -3.0385349 -0.36724268 -0.31240645 -0.61288794 -0.17643367 -3.0385349 0 219100 -3.0385368 -3.0385368 0.24727453 0.37790361 0.28300358 0.080916402 -3.0385368 0 219200 -3.038537 -3.038537 -0.059035869 -0.12012388 -0.0213598 -0.035623926 -3.038537 0 219300 -3.0385371 -3.0385371 -0.019425377 0.033113227 -0.020205978 -0.07118338 -3.0385371 0 219400 -3.0385371 -3.0385371 0.012511877 -0.017639161 -0.010294457 0.065469248 -3.0385371 0 219500 -3.0385371 -3.0385371 0.0029017039 0.0032179232 0.0054733459 1.3842557e-05 -3.0385371 0 219600 -3.0385371 -3.0385371 -0.00016418917 0.00018813917 -0.00011205474 -0.00056865195 -3.0385371 0 219645 -3.0385371 -3.0385371 -3.7841558e-05 -9.6272856e-05 -0.00010707728 8.9825461e-05 -3.0385371 0 Loop time of 13.4482 on 1 procs for 704 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 = -3.03850780735 -3.0385370946 -3.0385370946 Force two-norm initial, final = 0.0120773 4.10779e-07 Force max component initial, final = 0.0116567 1.47202e-07 Final line search alpha, max atom move = 0.5 7.36011e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.16 | 13.16 | 13.16 | 0.0 | 97.86 Neigh | 0.00841 | 0.00841 | 0.00841 | 0.0 | 0.06 Comm | 0.075075 | 0.075075 | 0.075075 | 0.0 | 0.56 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146417 ave 146417 max 146417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146417 Ave neighs/atom = 1262.22 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 : 219645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219645 -3.0381144 -3.0381144 1.6915021 -0.50072978 0.098604569 5.4766314 -3.0381144 0 219700 -3.038127 -3.038127 0.10306087 0.22570407 0.25317356 -0.169695 -3.038127 0 219800 -3.0381274 -3.0381274 -0.012372808 -0.02062809 -0.0096358516 -0.0068544828 -3.0381274 0 219900 -3.0381274 -3.0381274 8.9084004e-05 0.00014317758 -0.00013564532 0.00025971975 -3.0381274 0 220000 -3.0381274 -3.0381274 -5.0197194e-07 -1.5420357e-06 -2.7756758e-07 3.1368751e-07 -3.0381274 0 Loop time of 6.59326 on 1 procs for 355 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0381144156 -3.03812740192 -3.03812740192 Force two-norm initial, final = 0.00781036 1.26662e-07 Force max component initial, final = 0.00752903 2.16193e-08 Final line search alpha, max atom move = 0.5 1.08097e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4524 | 6.4524 | 6.4524 | 0.0 | 97.86 Neigh | 0.0056291 | 0.0056291 | 0.0056291 | 0.0 | 0.09 Comm | 0.036716 | 0.036716 | 0.036716 | 0.0 | 0.56 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.01 Other | | 0.09799 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146337 ave 146337 max 146337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146337 Ave neighs/atom = 1261.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220000 -3.0379303 -3.0379303 0.79507891 -0.24003464 0.048979941 2.5762914 -3.0379303 0 220100 -3.0379339 -3.0379339 0.048653786 0.073154894 -0.04911784 0.12192431 -3.0379339 0 220200 -3.037934 -3.037934 -0.001315298 0.048178967 -0.060820633 0.0086957715 -3.037934 0 220300 -3.037934 -3.037934 -0.0015628811 -0.0042628551 -0.0029691314 0.0025433431 -3.037934 0 220355 -3.037934 -3.037934 7.7130118e-07 -1.4486273e-05 -1.1426262e-06 1.7942803e-05 -3.037934 0 Loop time of 6.83576 on 1 procs for 355 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03793026567 -3.03793396498 -3.03793396498 Force two-norm initial, final = 0.00370525 4.0821e-07 Force max component initial, final = 0.00354225 1.00011e-07 Final line search alpha, max atom move = 0.5 5.00056e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6948 | 6.6948 | 6.6948 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03818 | 0.03818 | 0.03818 | 0.0 | 0.56 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.01 Other | | 0.1023 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146314 ave 146314 max 146314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146314 Ave neighs/atom = 1261.33 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 : 220355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220355 -3.037953 -3.037953 -0.075052212 0.032469931 -0.011175586 -0.24645098 -3.037953 0 220400 -3.0379539 -3.0379539 0.048157649 -0.0099773073 0.08991427 0.064535985 -3.0379539 0 220500 -3.037954 -3.037954 -0.0019761504 -0.024496408 0.029484107 -0.01091615 -3.037954 0 220600 -3.037954 -3.037954 0.0060855498 0.025732053 -0.023431739 0.015956336 -3.037954 0 220700 -3.037954 -3.037954 -0.0061867962 -0.0043740461 -0.00087147527 -0.013314867 -3.037954 0 220800 -3.037954 -3.037954 -0.00052397611 -0.0011180282 -0.00010267677 -0.00035122331 -3.037954 0 220900 -3.037954 -3.037954 -7.3065417e-05 -7.7056892e-05 -4.0507395e-05 -0.00010163196 -3.037954 0 220905 -3.037954 -3.037954 -1.6642775e-08 -7.1107562e-07 3.4451576e-07 3.1663153e-07 -3.037954 0 Loop time of 10.4388 on 1 procs for 550 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03795300398 -3.0379540425 -3.0379540425 Force two-norm initial, final = 0.00063838 2.65764e-08 Force max component initial, final = 0.000338877 6.31374e-09 Final line search alpha, max atom move = 0.5 3.15687e-09 Iterations, force evaluations = 550 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.226 | 10.226 | 10.226 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057213 | 0.057213 | 0.057213 | 0.0 | 0.55 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.01 Other | | 0.1546 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146301 ave 146301 max 146301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146301 Ave neighs/atom = 1261.22 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 : 220905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220905 -3.0381829 -3.0381829 -0.9329588 0.28418943 -0.080424868 -3.002641 -3.0381829 0 221000 -3.0381877 -3.0381877 0.032519327 0.038477134 0.032087004 0.026993844 -3.0381877 0 221100 -3.0381877 -3.0381877 0.010248328 0.025744242 0.016440467 -0.011439725 -3.0381877 0 221200 -3.0381877 -3.0381877 0.00018496743 0.00055119907 0.00037291919 -0.00036921596 -3.0381877 0 221258 -3.0381877 -3.0381877 -1.4117352e-05 -2.6171191e-05 -2.0148375e-05 3.9675095e-06 -3.0381877 0 Loop time of 7.88928 on 1 procs for 353 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 = -3.03818293044 -3.03818772592 -3.03818772592 Force two-norm initial, final = 0.00430295 9.58419e-08 Force max component initial, final = 0.00412869 3.59829e-08 Final line search alpha, max atom move = 0.5 1.79915e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7205 | 7.7205 | 7.7205 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05026 | 0.05026 | 0.05026 | 0.0 | 0.64 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.01 Other | | 0.118 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146341 ave 146341 max 146341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146341 Ave neighs/atom = 1261.56 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 : 221258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221258 -3.0386237 -3.0386237 -1.7532806 0.525808 -0.11205623 -5.6735936 -3.0386237 0 221300 -3.038637 -3.038637 -0.53812288 -0.75211184 -0.78984219 -0.072414622 -3.038637 0 221400 -3.0386382 -3.0386382 -0.022946663 -0.1961319 -0.16941056 0.29670248 -3.0386382 0 221500 -3.0386384 -3.0386384 0.032715247 0.0099143803 0.011578082 0.076653278 -3.0386384 0 221600 -3.0386385 -3.0386385 0.02614164 0.031710562 0.029655469 0.01705889 -3.0386385 0 221700 -3.0386385 -3.0386385 -0.010493944 -0.0037442892 -0.042186821 0.01444928 -3.0386385 0 221800 -3.0386385 -3.0386385 -0.00064104807 0.00013064814 -0.00092364052 -0.0011301518 -3.0386385 0 221900 -3.0386385 -3.0386385 8.440819e-06 4.4129276e-06 8.1816785e-06 1.2727851e-05 -3.0386385 0 221996 -3.0386385 -3.0386385 -3.0790763e-06 -1.9212522e-06 -6.117837e-06 -1.1981396e-06 -3.0386385 0 Loop time of 17.8074 on 1 procs for 738 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03862365623 -3.03863848472 -3.03863848472 Force two-norm initial, final = 0.00808639 9.0163e-09 Force max component initial, final = 0.0078007 8.41037e-09 Final line search alpha, max atom move = 1 8.41037e-09 Iterations, force evaluations = 738 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.423 | 17.423 | 17.423 | 0.0 | 97.84 Neigh | 0.0042231 | 0.0042231 | 0.0042231 | 0.0 | 0.02 Comm | 0.081026 | 0.081026 | 0.081026 | 0.0 | 0.46 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.01 Other | | 0.2982 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146580 ave 146580 max 146580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146580 Ave neighs/atom = 1263.62 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221996 -3.0392816 -3.0392816 -2.5707018 0.73668764 -0.16404234 -8.2847507 -3.0392816 0 222000 -3.0393012 -3.0393012 -4.4420426 -7.4740133 -2.4318503 -3.4202642 -3.0393012 0 222100 -3.0393125 -3.0393125 0.13526509 0.083502346 0.11942306 0.20286988 -3.0393125 0 222200 -3.0393127 -3.0393127 0.05335201 0.059150906 0.044942698 0.055962425 -3.0393127 0 222300 -3.0393127 -3.0393127 0.083292315 0.092367414 0.080908158 0.076601373 -3.0393127 0 222400 -3.0393128 -3.0393128 0.00097326425 0.0032317605 -0.0027869338 0.002474966 -3.0393128 0 222500 -3.0393128 -3.0393128 -5.6257629e-05 -0.00137018 0.00066810505 0.0005333021 -3.0393128 0 222600 -3.0393128 -3.0393128 0.00044203803 0.00059843108 0.00067320383 5.4479184e-05 -3.0393128 0 222700 -3.0393128 -3.0393128 1.6865615e-06 -1.2873719e-06 1.410121e-05 -7.7541535e-06 -3.0393128 0 222703 -3.0393128 -3.0393128 1.6290768e-08 2.6508692e-08 -7.2768215e-09 2.9640434e-08 -3.0393128 0 Loop time of 13.1236 on 1 procs for 707 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03928158333 -3.03931275878 -3.03931275878 Force two-norm initial, final = 0.0117936 2.86904e-09 Force max component initial, final = 0.0113891 6.0279e-10 Final line search alpha, max atom move = 0.5 3.01395e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.845 | 12.845 | 12.845 | 0.0 | 97.88 Neigh | 0.004153 | 0.004153 | 0.004153 | 0.0 | 0.03 Comm | 0.07374 | 0.07374 | 0.07374 | 0.0 | 0.56 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.01 Other | | 0.1998 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146660 ave 146660 max 146660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146660 Ave neighs/atom = 1264.31 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222703 -3.0401656 -3.0401656 -3.4042939 0.88499204 -0.22222116 -10.875653 -3.0401656 0 222800 -3.0402186 -3.0402186 -0.32931786 -0.22468101 -0.34327059 -0.42000198 -3.0402186 0 222900 -3.0402193 -3.0402193 -0.13241286 -0.1840176 -0.12312328 -0.090097706 -3.0402193 0 223000 -3.0402195 -3.0402195 0.026093754 0.074322782 0.046523334 -0.042564854 -3.0402195 0 223100 -3.0402196 -3.0402196 -0.045168491 -0.037515304 -0.055274733 -0.042715434 -3.0402196 0 223200 -3.0402196 -3.0402196 -0.0021896872 5.9456014e-05 -0.0089266889 0.0022981713 -3.0402196 0 223300 -3.0402196 -3.0402196 4.7805385e-06 2.4674245e-05 -3.6566885e-05 2.6234256e-05 -3.0402196 0 223400 -3.0402196 -3.0402196 4.7883917e-06 4.9451105e-06 4.8075848e-06 4.6124799e-06 -3.0402196 0 223494 -3.0402196 -3.0402196 -1.1531972e-06 2.2057099e-06 -6.7576741e-07 -4.9895339e-06 -3.0402196 0 Loop time of 18.5994 on 1 procs for 791 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 = -3.04016564532 -3.04021956936 -3.04021956936 Force two-norm initial, final = 0.0154665 7.7226e-09 Force max component initial, final = 0.0149476 6.85765e-09 Final line search alpha, max atom move = 1 6.85765e-09 Iterations, force evaluations = 791 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.225 | 18.225 | 18.225 | 0.0 | 97.99 Neigh | 0.0050731 | 0.0050731 | 0.0050731 | 0.0 | 0.03 Comm | 0.11863 | 0.11863 | 0.11863 | 0.0 | 0.64 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.01 Other | | 0.2496 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146700 ave 146700 max 146700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146700 Ave neighs/atom = 1264.66 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223494 -3.0412857 -3.0412857 -4.2280716 0.97168127 -0.26307771 -13.392818 -3.0412857 0 223500 -3.0413415 -3.0413415 -0.24659896 -0.22079238 -0.76231278 0.24330829 -3.0413415 0 223600 -3.0413679 -3.0413679 -0.18641221 -0.28728664 -0.10641622 -0.16553376 -3.0413679 0 223700 -3.0413685 -3.0413685 -0.18104271 -0.17837923 -0.1818719 -0.18287699 -3.0413685 0 223800 -3.0413687 -3.0413687 0.0077807045 -0.020057986 0.012608022 0.030792078 -3.0413687 0 223900 -3.0413687 -3.0413687 0.00022410317 0.0007264536 -0.00099971336 0.00094556926 -3.0413687 0 224000 -3.0413687 -3.0413687 -0.00044325581 -0.00090276472 -0.0001994673 -0.00022753541 -3.0413687 0 224078 -3.0413687 -3.0413687 -1.1422241e-06 -2.5047679e-06 3.2526437e-06 -4.174548e-06 -3.0413687 0 Loop time of 13.3044 on 1 procs for 584 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04128571287 -3.04136867721 -3.04136867721 Force two-norm initial, final = 0.0190325 1.10119e-08 Force max component initial, final = 0.0184019 5.73589e-09 Final line search alpha, max atom move = 1 5.73589e-09 Iterations, force evaluations = 584 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.009 | 13.009 | 13.009 | 0.0 | 97.78 Neigh | 0.0041318 | 0.0041318 | 0.0041318 | 0.0 | 0.03 Comm | 0.078751 | 0.078751 | 0.078751 | 0.0 | 0.59 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.01 Other | | 0.2117 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146751 ave 146751 max 146751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146751 Ave neighs/atom = 1265.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224078 -3.0426506 -3.0426506 -5.0300451 0.99095251 -0.27553842 -15.805549 -3.0426506 0 224100 -3.0427595 -3.0427595 -2.2423758 -0.23381202 -3.1104604 -3.3828548 -3.0427595 0 224200 -3.0427682 -3.0427682 -0.082063728 -0.019820152 -0.04848997 -0.17788106 -3.0427682 0 224300 -3.0427683 -3.0427683 -0.03508836 0.00076070395 -0.098885838 -0.0071399453 -3.0427683 0 224400 -3.0427683 -3.0427683 0.0097831265 0.013820609 0.0072756061 0.0082531641 -3.0427683 0 224500 -3.0427683 -3.0427683 -0.00062826812 -0.00051088098 -0.0007161983 -0.00065772509 -3.0427683 0 224600 -3.0427683 -3.0427683 0.00011430753 -0.00024941028 0.0011278784 -0.00053554558 -3.0427683 0 224700 -3.0427683 -3.0427683 5.6193435e-06 5.3753312e-06 8.1892725e-06 3.2934268e-06 -3.0427683 0 224789 -3.0427683 -3.0427683 -3.4502976e-08 -3.3085253e-07 1.8717554e-07 4.0168065e-08 -3.0427683 0 Loop time of 16.0103 on 1 procs for 711 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0426506074 -3.0427683301 -3.0427683301 Force two-norm initial, final = 0.022448 1.09473e-09 Force max component initial, final = 0.0217093 4.54219e-10 Final line search alpha, max atom move = 0.5 2.2711e-10 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.676 | 15.676 | 15.676 | 0.0 | 97.91 Neigh | 0.00423 | 0.00423 | 0.00423 | 0.0 | 0.03 Comm | 0.083247 | 0.083247 | 0.083247 | 0.0 | 0.52 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.01 Other | | 0.246 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146827 ave 146827 max 146827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146827 Ave neighs/atom = 1265.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224789 -3.0442644 -3.0442644 -5.8242762 0.88323747 -0.28453787 -18.071528 -3.0442644 0 224800 -3.0443872 -3.0443872 -0.75522293 -1.0375499 -1.0018087 -0.22631016 -3.0443872 0 224900 -3.0444194 -3.0444194 0.76167164 0.67811499 0.75165963 0.8552403 -3.0444194 0 225000 -3.0444211 -3.0444211 -0.047825891 0.065534 0.039267625 -0.2482793 -3.0444211 0 225100 -3.0444212 -3.0444212 -0.035094413 -0.056911173 -0.05649286 0.0081207933 -3.0444212 0 225200 -3.0444212 -3.0444212 0.014376708 0.066985282 0.062119957 -0.085975115 -3.0444212 0 225300 -3.0444212 -3.0444212 2.6653109e-05 0.001128456 -0.00069830111 -0.00035019556 -3.0444212 0 225400 -3.0444212 -3.0444212 -0.00016690242 -0.00012802167 -0.00042512334 5.2437764e-05 -3.0444212 0 225495 -3.0444212 -3.0444212 -3.6105616e-10 1.0086921e-07 -1.3398097e-07 3.202859e-08 -3.0444212 0 Loop time of 13.4544 on 1 procs for 706 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04426437046 -3.04442121986 -3.04442121986 Force two-norm initial, final = 0.0256492 2.07233e-09 Force max component initial, final = 0.0248113 3.88835e-10 Final line search alpha, max atom move = 0.5 1.94417e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.173 | 13.173 | 13.173 | 0.0 | 97.91 Neigh | 0.010024 | 0.010024 | 0.010024 | 0.0 | 0.07 Comm | 0.072603 | 0.072603 | 0.072603 | 0.0 | 0.54 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.01 Other | | 0.1975 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146777 ave 146777 max 146777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146777 Ave neighs/atom = 1265.32 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 : 225495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225495 -3.0461196 -3.0461196 -6.5363742 0.65103946 -0.22964968 -20.030512 -3.0461196 0 225500 -3.0462507 -3.0462507 1.565628 2.1205517 4.3794072 -1.8030748 -3.0462507 0 225600 -3.0463107 -3.0463107 -0.20730828 0.12262366 -0.62124331 -0.12330521 -3.0463107 0 225700 -3.0463144 -3.0463144 0.29390068 0.52555782 0.31458858 0.041555627 -3.0463144 0 225800 -3.0463155 -3.0463155 0.049844633 -0.042445398 0.13649507 0.055484226 -3.0463155 0 225900 -3.0463163 -3.0463163 0.013958763 -0.017462469 -0.079769464 0.13910822 -3.0463163 0 226000 -3.0463163 -3.0463163 7.9691207e-05 -0.0029970597 -0.0017615228 0.0049976561 -3.0463163 0 226100 -3.0463163 -3.0463163 -6.9311461e-05 -0.0017378345 -0.00090326735 0.0024331674 -3.0463163 0 226199 -3.0463163 -3.0463163 -3.1345166e-05 -2.0847835e-05 -2.1697978e-05 -5.1489685e-05 -3.0463163 0 Loop time of 15.5366 on 1 procs for 704 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 = -3.04611963373 -3.04631630059 -3.04631630059 Force two-norm initial, final = 0.0284157 9.94504e-08 Force max component initial, final = 0.0274876 7.06605e-08 Final line search alpha, max atom move = 0.5 3.53303e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.202 | 15.202 | 15.202 | 0.0 | 97.84 Neigh | 0.009239 | 0.009239 | 0.009239 | 0.0 | 0.06 Comm | 0.095027 | 0.095027 | 0.095027 | 0.0 | 0.61 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.01 Other | | 0.2297 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146883 ave 146883 max 146883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146883 Ave neighs/atom = 1266.23 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 : 226199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226199 -3.0481847 -3.0481847 -7.0834833 0.2840946 -0.099345893 -21.435199 -3.0481847 0 226200 -3.0481944 -3.0481944 3.1754593 4.7526793 4.5713127 0.20238592 -3.0481944 0 226300 -3.0484143 -3.0484143 -0.042452877 0.60718106 -0.50544166 -0.22909803 -3.0484143 0 226400 -3.048415 -3.048415 -0.018381132 0.079159869 -0.022531877 -0.11177139 -3.048415 0 226500 -3.048415 -3.048415 0.0033676298 0.0091804086 -0.0052294753 0.0061519561 -3.048415 0 226600 -3.048415 -3.048415 0.0016977879 0.0015934716 0.003079052 0.00042084017 -3.048415 0 226700 -3.048415 -3.048415 -3.4734369e-05 -4.7674752e-05 -8.3892548e-05 2.7364193e-05 -3.048415 0 226800 -3.048415 -3.048415 3.0895928e-07 -9.5462596e-07 -9.8171346e-07 2.8632173e-06 -3.048415 0 226900 -3.048415 -3.048415 1.4840819e-06 1.0534908e-06 1.0302871e-06 2.3684679e-06 -3.048415 0 226908 -3.048415 -3.048415 1.248708e-09 -1.9477166e-08 1.531969e-08 7.9035999e-09 -3.048415 0 Loop time of 15.4194 on 1 procs for 709 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04818471247 -3.04841500221 -3.04841500221 Force two-norm initial, final = 0.0304048 1.65908e-10 Force max component initial, final = 0.0293997 3.56336e-11 Final line search alpha, max atom move = 0.5 1.78168e-11 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.099 | 15.099 | 15.099 | 0.0 | 97.92 Neigh | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.14 Comm | 0.079792 | 0.079792 | 0.079792 | 0.0 | 0.52 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.01 Other | | 0.2174 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146956 ave 146956 max 146956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146956 Ave neighs/atom = 1266.86 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 : 226908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226908 -3.0503857 -3.0503857 -7.3754194 -0.28720844 0.13482143 -21.973871 -3.0503857 0 227000 -3.0506322 -3.0506322 0.15996389 0.23942396 0.30819264 -0.067724937 -3.0506322 0 227100 -3.0506325 -3.0506325 0.0033235305 0.0099004715 -0.0078655702 0.0079356903 -3.0506325 0 227200 -3.0506325 -3.0506325 0.0088841638 -0.0021978617 0.010953259 0.017897094 -3.0506325 0 227263 -3.0506325 -3.0506325 -8.1654771e-07 -1.4225842e-05 4.9301977e-06 6.8460014e-06 -3.0506325 0 Loop time of 10.5496 on 1 procs for 355 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05038565568 -3.05063251155 -3.05063251155 Force two-norm initial, final = 0.0311814 5.05224e-07 Force max component initial, final = 0.0301217 9.2359e-08 Final line search alpha, max atom move = 0.5 4.61795e-08 Iterations, force evaluations = 355 710 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 | 0.011971 | 0.011971 | 0.011971 | 0.0 | 0.11 Comm | 0.074399 | 0.074399 | 0.074399 | 0.0 | 0.71 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Other | | 0.1721 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147193 ave 147193 max 147193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147193 Ave neighs/atom = 1268.91 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 : 227263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227263 -3.0525842 -3.0525842 -7.2367398 -1.0742514 0.53070026 -21.166668 -3.0525842 0 227300 -3.0527975 -3.0527975 -0.82982341 -1.6168461 -2.8268873 1.9542632 -3.0527975 0 227400 -3.0528135 -3.0528135 0.39346952 0.25722371 0.9392831 -0.016098249 -3.0528135 0 227500 -3.0528156 -3.0528156 0.096001382 0.2916459 -0.26235373 0.25871198 -3.0528156 0 227600 -3.0528163 -3.0528163 -0.095692669 -0.048704903 -0.14330744 -0.095065666 -3.0528163 0 227700 -3.0528165 -3.0528165 -0.027042997 -0.021217236 -0.012619932 -0.047291824 -3.0528165 0 227800 -3.0528165 -3.0528165 -0.032720863 -0.04144924 -0.035760578 -0.020952771 -3.0528165 0 227900 -3.0528165 -3.0528165 -1.636639e-05 -4.0208323e-05 -4.7512041e-05 3.8621195e-05 -3.0528165 0 227979 -3.0528165 -3.0528165 -1.8248182e-08 9.0314809e-07 -7.4915119e-07 -2.0874145e-07 -3.0528165 0 Loop time of 17.1311 on 1 procs for 716 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 = -3.05258418238 -3.05281650541 -3.05281650541 Force two-norm initial, final = 0.0300915 7.46825e-09 Force max component initial, final = 0.0289988 1.42144e-09 Final line search alpha, max atom move = 0.5 7.10719e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.73 | 16.73 | 16.73 | 0.0 | 97.66 Neigh | 0.023551 | 0.023551 | 0.023551 | 0.0 | 0.14 Comm | 0.11821 | 0.11821 | 0.11821 | 0.0 | 0.69 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.01 Other | | 0.2578 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147211 ave 147211 max 147211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147211 Ave neighs/atom = 1269.06 Neighbor list builds = 9 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 : 227979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227979 -3.0545611 -3.0545611 -6.3959117 -1.9858241 1.1775041 -18.379415 -3.0545611 0 228000 -3.0547193 -3.0547193 1.6916054 2.9423083 1.8657797 0.26672826 -3.0547193 0 228100 -3.0547377 -3.0547377 0.026335922 0.14025841 0.39406199 -0.45531264 -3.0547377 0 228200 -3.0547395 -3.0547395 0.0056748175 -0.018322636 0.015602996 0.019744093 -3.0547395 0 228300 -3.0547396 -3.0547396 -0.040752306 -0.045494607 -0.07381721 -0.002945102 -3.0547396 0 228400 -3.0547396 -3.0547396 -0.00083575151 -0.0010307974 0.0013175887 -0.0027940459 -3.0547396 0 228500 -3.0547396 -3.0547396 0.0004411255 0.0005963029 0.00072016345 6.9101666e-06 -3.0547396 0 228600 -3.0547396 -3.0547396 0.00040792394 0.00022962727 0.00032509466 0.0006690499 -3.0547396 0 228685 -3.0547396 -3.0547396 9.6547089e-09 9.934659e-08 -1.3255407e-07 6.2171606e-08 -3.0547396 0 Loop time of 15.0257 on 1 procs for 706 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05456110768 -3.05473959358 -3.05473959358 Force two-norm initial, final = 0.0263061 5.3853e-09 Force max component initial, final = 0.0251669 1.11787e-09 Final line search alpha, max atom move = 0.5 5.58935e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.693 | 14.693 | 14.693 | 0.0 | 97.79 Neigh | 0.020843 | 0.020843 | 0.020843 | 0.0 | 0.14 Comm | 0.077505 | 0.077505 | 0.077505 | 0.0 | 0.52 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.01 Other | | 0.2329 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147238 ave 147238 max 147238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147238 Ave neighs/atom = 1269.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228685 -3.0560395 -3.0560395 -4.7464146 -2.9390178 2.033531 -13.333757 -3.0560395 0 228700 -3.0561202 -3.0561202 0.304333 1.1687626 1.3228605 -1.5786241 -3.0561202 0 228800 -3.0561358 -3.0561358 0.30911209 0.19682995 0.18172136 0.54878497 -3.0561358 0 228900 -3.0561373 -3.0561373 -0.15403565 -0.096626721 -0.061752862 -0.30372738 -3.0561373 0 229000 -3.0561379 -3.0561379 -0.070456535 -0.032594833 -0.16195807 -0.016816703 -3.0561379 0 229100 -3.0561382 -3.0561382 -0.0022092208 0.0050504963 -0.006831144 -0.0048470147 -3.0561382 0 229200 -3.0561382 -3.0561382 0.00019368004 -0.00090903284 0.00067396583 0.00081610711 -3.0561382 0 229300 -3.0561382 -3.0561382 -1.3944401e-05 -3.6519502e-06 1.6395136e-05 -5.4576388e-05 -3.0561382 0 229400 -3.0561382 -3.0561382 -4.29582e-07 -3.2943615e-07 -6.0147923e-07 -3.578306e-07 -3.0561382 0 229500 -3.0561382 -3.0561382 -4.2737132e-07 -9.4155467e-07 2.4366211e-07 -5.8422141e-07 -3.0561382 0 229600 -3.0561382 -3.0561382 -2.5020682e-08 2.9419207e-08 4.2622565e-08 -1.4710382e-07 -3.0561382 0 229653 -3.0561382 -3.0561382 1.1086785e-07 8.1388369e-08 2.0058686e-07 5.0628327e-08 -3.0561382 0 Loop time of 21.6564 on 1 procs for 968 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05603954558 -3.05613820936 -3.05613820936 Force two-norm initial, final = 0.0196129 4.25127e-10 Force max component initial, final = 0.0182498 2.74433e-10 Final line search alpha, max atom move = 1 2.74433e-10 Iterations, force evaluations = 968 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.189 | 21.189 | 21.189 | 0.0 | 97.84 Neigh | 0.010077 | 0.010077 | 0.010077 | 0.0 | 0.05 Comm | 0.10805 | 0.10805 | 0.10805 | 0.0 | 0.50 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.01 Other | | 0.3475 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147198 ave 147198 max 147198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147198 Ave neighs/atom = 1268.95 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 : 229653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229653 -3.0567788 -3.0567788 -2.3682627 -3.7154119 3.0088496 -6.3982256 -3.0567788 0 229700 -3.0568088 -3.0568088 -0.0070489654 -0.061396675 0.040399876 -0.00015009805 -3.0568088 0 229800 -3.0568098 -3.0568098 0.10350597 0.13043399 0.20497982 -0.024895902 -3.0568098 0 229900 -3.0568099 -3.0568099 0.0079014441 0.031933145 0.009709984 -0.017938796 -3.0568099 0 230000 -3.0568099 -3.0568099 -0.00047270347 0.0011288047 0.0022638002 -0.0048107153 -3.0568099 0 230095 -3.0568099 -3.0568099 0.00048717358 0.00040737824 0.00086705756 0.00018708495 -3.0568099 0 Loop time of 10.8113 on 1 procs for 442 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05677878004 -3.05680990318 -3.05680990318 Force two-norm initial, final = 0.011328 1.39537e-06 Force max component initial, final = 0.00875448 1.18603e-06 Final line search alpha, max atom move = 1 1.18603e-06 Iterations, force evaluations = 442 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.553 | 10.553 | 10.553 | 0.0 | 97.61 Neigh | 0.010854 | 0.010854 | 0.010854 | 0.0 | 0.10 Comm | 0.049019 | 0.049019 | 0.049019 | 0.0 | 0.45 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Other | | 0.1983 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147286 ave 147286 max 147286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147286 Ave neighs/atom = 1269.71 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 : 230095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230095 -3.0567071 -3.0567071 0.30750159 -4.1385415 3.8840842 1.1769621 -3.0567071 0 230100 -3.056714 -3.056714 -0.37303791 -0.9690563 0.24063631 -0.39069374 -3.056714 0 230200 -3.0567171 -3.0567171 -0.025434598 -0.028669101 -0.0581559 0.010521209 -3.0567171 0 230300 -3.0567172 -3.0567172 -0.0033539429 -0.011468513 0.0051082202 -0.0037015357 -3.0567172 0 230400 -3.0567172 -3.0567172 -0.00042385041 0.0007282483 -0.0019534153 -4.6384261e-05 -3.0567172 0 230450 -3.0567172 -3.0567172 -1.6112194e-06 -4.7859415e-07 -3.7997764e-06 -5.5528751e-07 -3.0567172 0 Loop time of 8.36947 on 1 procs for 355 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05670707627 -3.05671717126 -3.05671717126 Force two-norm initial, final = 0.00811161 1.97143e-07 Force max component initial, final = 0.00566179 3.75064e-08 Final line search alpha, max atom move = 0.5 1.87532e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1983 | 8.1983 | 8.1983 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053586 | 0.053586 | 0.053586 | 0.0 | 0.64 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.01 Other | | 0.1171 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147342 ave 147342 max 147342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147342 Ave neighs/atom = 1270.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230450 -3.0559722 -3.0559722 2.6230243 -4.1932003 4.4115685 7.6507048 -3.0559722 0 230500 -3.0560019 -3.0560019 0.047636582 0.49500534 0.17052567 -0.52262126 -3.0560019 0 230600 -3.0560038 -3.0560038 0.0013087733 -0.11052948 0.093519347 0.020936453 -3.0560038 0 230700 -3.056004 -3.056004 -0.049742178 -0.016676354 -0.12743042 -0.0051197538 -3.056004 0 230800 -3.0560041 -3.0560041 0.034515785 0.0036128846 0.10121488 -0.001280405 -3.0560041 0 230900 -3.0560041 -3.0560041 0.00094257082 0.0012275987 0.00063109735 0.00096901642 -3.0560041 0 231000 -3.0560041 -3.0560041 1.203639e-05 3.8954436e-06 1.9372584e-05 1.2841142e-05 -3.0560041 0 231100 -3.0560041 -3.0560041 1.9745154e-06 3.7423113e-06 4.8877001e-07 1.692465e-06 -3.0560041 0 231157 -3.0560041 -3.0560041 -1.5147177e-09 -3.8028007e-11 1.910884e-10 -4.6972136e-09 -3.0560041 0 Loop time of 15.2367 on 1 procs for 707 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 = -3.05597222292 -3.05600409335 -3.05600409335 Force two-norm initial, final = 0.0137513 2.00249e-10 Force max component initial, final = 0.0104668 4.9911e-11 Final line search alpha, max atom move = 0.5 2.49555e-11 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.893 | 14.893 | 14.893 | 0.0 | 97.75 Neigh | 0.016605 | 0.016605 | 0.016605 | 0.0 | 0.11 Comm | 0.087946 | 0.087946 | 0.087946 | 0.0 | 0.58 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.01 Other | | 0.2378 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147342 ave 147342 max 147342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147342 Ave neighs/atom = 1270.19 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 : 231157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231157 -3.0548516 -3.0548516 4.1752615 0.81437552 0.055115643 11.656293 -3.0548516 0 231200 -3.0549097 -3.0549097 0.23858107 -0.29344138 0.17595167 0.83323291 -3.0549097 0 231300 -3.0549123 -3.0549123 0.014979251 0.063026914 -0.073671876 0.055582716 -3.0549123 0 231400 -3.0549124 -3.0549124 -0.0040646569 0.023547338 0.0051436774 -0.040884986 -3.0549124 0 231500 -3.0549124 -3.0549124 -0.0020558144 -0.0038896817 0.0010356323 -0.0033133938 -3.0549124 0 231538 -3.0549124 -3.0549124 4.9667261e-06 -0.00017363168 1.1514688e-05 0.00017701717 -3.0549124 0 Loop time of 8.35686 on 1 procs for 381 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 = -3.05485161315 -3.05491238274 -3.05491238274 Force two-norm initial, final = 0.0166132 3.99675e-07 Force max component initial, final = 0.0159492 2.42198e-07 Final line search alpha, max atom move = 0.5 1.21099e-07 Iterations, force evaluations = 381 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.177 | 8.177 | 8.177 | 0.0 | 97.85 Neigh | 0.017445 | 0.017445 | 0.017445 | 0.0 | 0.21 Comm | 0.043351 | 0.043351 | 0.043351 | 0.0 | 0.52 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.01 Other | | 0.1185 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147318 ave 147318 max 147318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147318 Ave neighs/atom = 1269.98 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 : 231538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231538 -3.0536082 -3.0536082 4.6982679 -3.4882244 4.0042187 13.578809 -3.0536082 0 231600 -3.0536875 -3.0536875 0.05093898 0.85026526 -0.15544061 -0.54200771 -3.0536875 0 231700 -3.0536887 -3.0536887 0.0034352358 0.020735707 -0.0055426421 -0.0048873576 -3.0536887 0 231800 -3.0536887 -3.0536887 -0.0075759579 -0.018795938 -0.004411133 0.00047919716 -3.0536887 0 231900 -3.0536887 -3.0536887 -2.862666e-06 -0.0001666191 -0.00012989658 0.00028792769 -3.0536887 0 232000 -3.0536887 -3.0536887 -8.6078919e-05 -2.5706952e-05 -0.00027215624 3.9626433e-05 -3.0536887 0 232025 -3.0536887 -3.0536887 2.0896419e-05 6.6384816e-05 -6.7514138e-05 6.381858e-05 -3.0536887 0 Loop time of 10.3486 on 1 procs for 487 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 = -3.05360822123 -3.0536887468 -3.0536887468 Force two-norm initial, final = 0.0206215 1.64199e-07 Force max component initial, final = 0.0185843 9.24169e-08 Final line search alpha, max atom move = 1 9.24169e-08 Iterations, force evaluations = 487 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.12 | 10.12 | 10.12 | 0.0 | 97.79 Neigh | 0.0094562 | 0.0094562 | 0.0094562 | 0.0 | 0.09 Comm | 0.069114 | 0.069114 | 0.069114 | 0.0 | 0.67 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.01 Other | | 0.1494 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 232025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232025 -3.0522932 -3.0522932 5.0704212 -3.1315228 3.6790465 14.66374 -3.0522932 0 232100 -3.0523841 -3.0523841 -0.072858454 -0.027415667 -0.022316041 -0.16884366 -3.0523841 0 232200 -3.0523844 -3.0523844 -0.049502166 -0.0087661559 -0.028481957 -0.11125839 -3.0523844 0 232300 -3.0523844 -3.0523844 -0.00031226161 -0.00018835413 -0.00011690455 -0.00063152614 -3.0523844 0 232400 -3.0523844 -3.0523844 -1.7333139e-05 5.6073255e-06 -9.1400741e-06 -4.8466669e-05 -3.0523844 0 232404 -3.0523844 -3.0523844 1.409965e-05 4.6867676e-05 4.1935745e-05 -4.6504472e-05 -3.0523844 0 Loop time of 8.15467 on 1 procs for 379 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05229315229 -3.05238436169 -3.05238436169 Force two-norm initial, final = 0.0218543 1.08041e-07 Force max component initial, final = 0.0200748 6.41908e-08 Final line search alpha, max atom move = 1 6.41908e-08 Iterations, force evaluations = 379 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.981 | 7.981 | 7.981 | 0.0 | 97.87 Neigh | 0.015162 | 0.015162 | 0.015162 | 0.0 | 0.19 Comm | 0.040621 | 0.040621 | 0.040621 | 0.0 | 0.50 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 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: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 232404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232404 -3.0510707 -3.0510707 4.8225685 -2.6763951 3.1746261 13.969475 -3.0510707 0 232500 -3.0511509 -3.0511509 0.29535345 -0.36701045 0.85974114 0.39332966 -3.0511509 0 232600 -3.0511528 -3.0511528 0.093630527 0.014806881 0.080274888 0.18580981 -3.0511528 0 232700 -3.0511528 -3.0511528 0.022190299 0.033891357 0.0022568447 0.030422694 -3.0511528 0 232800 -3.0511528 -3.0511528 0.011318569 0.0090988641 0.010261601 0.014595242 -3.0511528 0 232900 -3.0511528 -3.0511528 0.0005124527 0.0034086261 0.0068183447 -0.0086896128 -3.0511528 0 233000 -3.0511528 -3.0511528 -0.0041219383 -0.0059489397 -0.0044728392 -0.001944036 -3.0511528 0 233100 -3.0511528 -3.0511528 0.0002065119 -0.00030965168 0.00017888464 0.00075030275 -3.0511528 0 233115 -3.0511528 -3.0511528 -2.4904355e-06 -2.2234285e-06 -3.7521463e-06 -1.4957318e-06 -3.0511528 0 Loop time of 13.8257 on 1 procs for 711 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 = -3.05107068686 -3.05115284534 -3.05115284534 Force two-norm initial, final = 0.0206393 1.48296e-07 Force max component initial, final = 0.0191302 3.35582e-08 Final line search alpha, max atom move = 0.5 1.67791e-08 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.536 | 13.536 | 13.536 | 0.0 | 97.90 Neigh | 0.0092399 | 0.0092399 | 0.0092399 | 0.0 | 0.07 Comm | 0.075423 | 0.075423 | 0.075423 | 0.0 | 0.55 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.01 Other | | 0.2044 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147094 ave 147094 max 147094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147094 Ave neighs/atom = 1268.05 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 : 233115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233115 -3.0500244 -3.0500244 4.1844254 -2.1811237 2.5777017 12.156698 -3.0500244 0 233200 -3.0500854 -3.0500854 0.26424372 0.60458095 0.19047294 -0.0023227413 -3.0500854 0 233300 -3.0500868 -3.0500868 0.014448486 -0.042932179 -0.0065162135 0.09279385 -3.0500868 0 233400 -3.0500868 -3.0500868 -0.0038099913 -0.0060255503 0.022363922 -0.027768346 -3.0500868 0 233500 -3.0500868 -3.0500868 -0.0026485668 -0.012139346 0.0020426237 0.0021510215 -3.0500868 0 233600 -3.0500868 -3.0500868 -0.028036222 -0.042659044 -0.028405544 -0.013044077 -3.0500868 0 233700 -3.0500868 -3.0500868 -0.00047558549 -0.00049892487 -0.00067178875 -0.00025604286 -3.0500868 0 233800 -3.0500868 -3.0500868 -0.00057270834 -0.00094785138 -0.00045053701 -0.00031973663 -3.0500868 0 233900 -3.0500868 -3.0500868 2.9958068e-05 -8.1373312e-06 7.072509e-05 2.7286446e-05 -3.0500868 0 234000 -3.0500868 -3.0500868 6.5962656e-08 1.3758135e-07 -6.6636398e-09 6.6970258e-08 -3.0500868 0 234100 -3.0500868 -3.0500868 5.0768639e-09 9.9312117e-09 1.2607329e-10 5.1733068e-09 -3.0500868 0 234128 -3.0500868 -3.0500868 4.4518524e-10 9.4020022e-10 -3.9620423e-11 4.3497592e-10 -3.0500868 0 Loop time of 22.291 on 1 procs for 1013 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 = -3.05002435656 -3.05008682474 -3.05008682474 Force two-norm initial, final = 0.0178742 1.5794e-12 Force max component initial, final = 0.0166527 1.28835e-12 Final line search alpha, max atom move = 1 1.28835e-12 Iterations, force evaluations = 1013 2023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.834 | 21.834 | 21.834 | 0.0 | 97.95 Neigh | 0.0085239 | 0.0085239 | 0.0085239 | 0.0 | 0.04 Comm | 0.1108 | 0.1108 | 0.1108 | 0.0 | 0.50 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.01 Other | | 0.3359 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147326 ave 147326 max 147326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147326 Ave neighs/atom = 1270.05 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 : 234128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234128 -3.0491966 -3.0491966 3.3178212 -1.6824926 1.9627335 9.6732227 -3.0491966 0 234200 -3.0492358 -3.0492358 -0.116172 -0.11682451 -0.28729031 0.055598813 -3.0492358 0 234300 -3.0492368 -3.0492368 0.038316688 0.12172377 -0.0099825191 0.0032088107 -3.0492368 0 234400 -3.049237 -3.049237 -0.0039591231 -0.090541221 0.049161333 0.029502518 -3.049237 0 234500 -3.049237 -3.049237 0.0092684923 0.001181056 0.014637677 0.011986744 -3.049237 0 234600 -3.049237 -3.049237 -0.00058364806 -0.00066406207 -0.0011070109 2.0128763e-05 -3.049237 0 234649 -3.049237 -3.049237 5.4222827e-05 0.00031323784 7.8014916e-05 -0.00022858428 -3.049237 0 Loop time of 11.6859 on 1 procs for 521 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04919659193 -3.04923701326 -3.04923701326 Force two-norm initial, final = 0.0141934 5.77711e-07 Force max component initial, final = 0.0132542 4.29312e-07 Final line search alpha, max atom move = 1 4.29312e-07 Iterations, force evaluations = 521 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.458 | 11.458 | 11.458 | 0.0 | 98.05 Neigh | 0.0092411 | 0.0092411 | 0.0092411 | 0.0 | 0.08 Comm | 0.057353 | 0.057353 | 0.057353 | 0.0 | 0.49 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.00 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.01 Other | | 0.1605 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147242 ave 147242 max 147242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147242 Ave neighs/atom = 1269.33 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 : 234649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234649 -3.048607 -3.048607 2.3692459 -1.1821363 1.3622975 6.9275764 -3.048607 0 234700 -3.0486273 -3.0486273 -0.40184935 -0.45600861 -0.2177153 -0.53182415 -3.0486273 0 234800 -3.0486283 -3.0486283 0.054859208 0.072815906 0.048907072 0.042854647 -3.0486283 0 234900 -3.0486284 -3.0486284 -0.013012419 -0.019324624 -0.027800853 0.0080882212 -3.0486284 0 235000 -3.0486284 -3.0486284 -0.0041078677 -0.00261386 -0.0040244278 -0.0056853153 -3.0486284 0 235100 -3.0486284 -3.0486284 -0.0010370237 0.00068336233 -0.0025790689 -0.0012153646 -3.0486284 0 235200 -3.0486284 -3.0486284 0.00076390588 2.729344e-05 0.0015250305 0.00073939367 -3.0486284 0 235300 -3.0486284 -3.0486284 0.00013245861 -0.00018072158 0.00060351276 -2.5415337e-05 -3.0486284 0 235354 -3.0486284 -3.0486284 -1.2311144e-07 -1.8048881e-07 -2.7620411e-07 8.7358607e-08 -3.0486284 0 Loop time of 16.4619 on 1 procs for 705 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 = -3.04860698551 -3.04862840513 -3.04862840513 Force two-norm initial, final = 0.0101556 2.09775e-08 Force max component initial, final = 0.00949422 3.84894e-09 Final line search alpha, max atom move = 1 3.84894e-09 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.101 | 16.101 | 16.101 | 0.0 | 97.81 Neigh | 0.0060182 | 0.0060182 | 0.0060182 | 0.0 | 0.04 Comm | 0.078675 | 0.078675 | 0.078675 | 0.0 | 0.48 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.01 Other | | 0.275 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147183 ave 147183 max 147183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147183 Ave neighs/atom = 1268.82 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235354 -3.0482638 -3.0482638 1.387924 -0.66073568 0.78202206 4.0424856 -3.0482638 0 235400 -3.0482715 -3.0482715 0.3666566 0.21407992 0.32642144 0.55946845 -3.0482715 0 235500 -3.0482719 -3.0482719 -0.011454078 0.0040035136 0.0096079693 -0.047973718 -3.0482719 0 235600 -3.0482719 -3.0482719 -0.0039580905 -0.023491892 -0.031898415 0.043516035 -3.0482719 0 235700 -3.0482719 -3.0482719 -0.00066246075 0.017524937 0.0046038212 -0.024116141 -3.0482719 0 235800 -3.0482719 -3.0482719 -0.00054293415 -0.0012933636 0.00074392171 -0.0010793606 -3.0482719 0 235824 -3.0482719 -3.0482719 0.00067880257 0.0010139265 0.00010380635 0.0009186749 -3.0482719 0 Loop time of 9.24778 on 1 procs for 470 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04826378817 -3.04827192584 -3.04827192584 Force two-norm initial, final = 0.00593651 1.89398e-06 Force max component initial, final = 0.00554109 1.38995e-06 Final line search alpha, max atom move = 1 1.38995e-06 Iterations, force evaluations = 470 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0484 | 9.0484 | 9.0484 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049089 | 0.049089 | 0.049089 | 0.0 | 0.53 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.01 Other | | 0.1496 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147283 ave 147283 max 147283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147283 Ave neighs/atom = 1269.68 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 : 235824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235824 -3.0481701 -3.0481701 0.40075475 -0.17196345 0.2249124 1.1493153 -3.0481701 0 235900 -3.0481717 -3.0481717 -0.028358652 0.031145304 -0.06268339 -0.053537871 -3.0481717 0 236000 -3.0481718 -3.0481718 -0.013799519 0.029985215 -0.045764971 -0.025618801 -3.0481718 0 236100 -3.0481718 -3.0481718 -0.029728394 0.015631972 -0.062320456 -0.042496697 -3.0481718 0 236195 -3.0481718 -3.0481718 5.2690818e-05 0.00011782961 7.438479e-05 -3.4141946e-05 -3.0481718 0 Loop time of 7.30126 on 1 procs for 371 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 = -3.04817008218 -3.04817178633 -3.04817178633 Force two-norm initial, final = 0.0017786 2.307e-07 Force max component initial, final = 0.00157553 1.61531e-07 Final line search alpha, max atom move = 0.5 8.07654e-08 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1581 | 7.1581 | 7.1581 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038157 | 0.038157 | 0.038157 | 0.0 | 0.52 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.01 Other | | 0.1044 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 236195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236195 -3.0483265 -3.0483265 -0.58673562 0.29412847 -0.32417229 -1.730163 -3.0483265 0 236200 -3.0483282 -3.0483282 0.096132129 0.21311729 0.25952617 -0.18424707 -3.0483282 0 236300 -3.0483289 -3.0483289 0.0083712964 -0.00037406534 -0.0024767005 0.027964655 -3.0483289 0 236400 -3.048329 -3.048329 0.05010456 0.032786649 -0.0045606954 0.12208773 -3.048329 0 236500 -3.048329 -3.048329 0.00029202815 0.00021565737 0.0003261887 0.00033423839 -3.048329 0 236560 -3.048329 -3.048329 9.8077893e-05 3.6303999e-05 6.730526e-05 0.00019062442 -3.048329 0 Loop time of 7.02299 on 1 procs for 365 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04832652278 -3.0483289744 -3.0483289744 Force two-norm initial, final = 0.00259164 3.25595e-07 Force max component initial, final = 0.00237184 2.61324e-07 Final line search alpha, max atom move = 0.5 1.30662e-07 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.88 | 6.88 | 6.88 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038175 | 0.038175 | 0.038175 | 0.0 | 0.54 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.01 Other | | 0.1043 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147207 ave 147207 max 147207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147207 Ave neighs/atom = 1269.03 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 : 236560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236560 -3.0487319 -3.0487319 -1.509024 0.75788907 -0.84067238 -4.4442886 -3.0487319 0 236600 -3.0487416 -3.0487416 -0.079066926 0.045916893 0.33687431 -0.61999198 -3.0487416 0 236700 -3.048742 -3.048742 0.0025734117 -0.0082596995 -0.0016899637 0.017669898 -3.048742 0 236800 -3.048742 -3.048742 8.2332253e-05 0.00033820221 0.00014530899 -0.00023651444 -3.048742 0 236900 -3.048742 -3.048742 -4.4790239e-05 -0.00016746215 -0.00022893264 0.00026202407 -3.048742 0 237000 -3.048742 -3.048742 5.1940709e-07 4.2645566e-06 5.1234781e-06 -7.8298135e-06 -3.048742 0 237100 -3.048742 -3.048742 4.3025556e-08 2.778069e-07 -1.3016011e-07 -1.8570121e-08 -3.048742 0 237200 -3.048742 -3.048742 3.8423499e-09 1.3076692e-09 7.4999319e-09 2.7194485e-09 -3.048742 0 237300 -3.048742 -3.048742 -1.8460401e-10 -1.1788249e-10 -1.3350799e-10 -3.0242155e-10 -3.048742 0 237356 -3.048742 -3.048742 -2.4919622e-11 -1.3505165e-11 -2.7087826e-11 -3.4165874e-11 -3.048742 0 Loop time of 15.8774 on 1 procs for 796 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04873190857 -3.04874202089 -3.04874202089 Force two-norm initial, final = 0.00651976 8.11522e-14 Force max component initial, final = 0.00609233 4.68357e-14 Final line search alpha, max atom move = 1 4.68357e-14 Iterations, force evaluations = 796 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.557 | 15.557 | 15.557 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082774 | 0.082774 | 0.082774 | 0.0 | 0.52 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147246 ave 147246 max 147246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147246 Ave neighs/atom = 1269.36 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 : 237356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237356 -3.0493818 -3.0493818 -2.4063464 1.2045207 -1.3711856 -7.0523741 -3.0493818 0 237400 -3.0494047 -3.0494047 -0.13242184 -0.12937242 0.18845999 -0.45635309 -3.0494047 0 237500 -3.0494058 -3.0494058 -0.0071691696 -0.0051741614 -0.016350561 1.7213531e-05 -3.0494058 0 237600 -3.0494058 -3.0494058 0.0027362975 0.0021777413 -0.0059162323 0.011947383 -3.0494058 0 237700 -3.0494058 -3.0494058 0.0011755539 0.0011663217 0.0010845197 0.0012758205 -3.0494058 0 237710 -3.0494058 -3.0494058 2.4782273e-05 -0.0001208789 8.2436744e-05 0.00011278898 -3.0494058 0 Loop time of 7.40262 on 1 procs for 354 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 = -3.04938183016 -3.04940578641 -3.04940578641 Force two-norm initial, final = 0.0103287 3.17588e-07 Force max component initial, final = 0.00966652 1.65652e-07 Final line search alpha, max atom move = 0.5 8.28259e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2596 | 7.2596 | 7.2596 | 0.0 | 98.07 Neigh | 0.00422 | 0.00422 | 0.00422 | 0.0 | 0.06 Comm | 0.037229 | 0.037229 | 0.037229 | 0.0 | 0.50 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.01 Other | | 0.101 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147466 ave 147466 max 147466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147466 Ave neighs/atom = 1271.26 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 : 237710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237710 -3.0502643 -3.0502643 -3.2254921 1.6256879 -1.88994 -9.4122243 -3.0502643 0 237800 -3.0503055 -3.0503055 -0.051213533 -0.27110787 0.056671122 0.060796144 -3.0503055 0 237900 -3.0503066 -3.0503066 0.022960513 0.036172315 -0.0088819875 0.041591212 -3.0503066 0 238000 -3.0503067 -3.0503067 0.047343058 0.038525462 0.086704265 0.016799447 -3.0503067 0 238100 -3.0503067 -3.0503067 -0.0026684875 -0.0028242022 -0.0015720955 -0.0036091649 -3.0503067 0 238200 -3.0503067 -3.0503067 2.325378e-05 0.00015049797 8.1597322e-05 -0.00016233395 -3.0503067 0 238300 -3.0503067 -3.0503067 1.8056319e-06 1.0702792e-06 2.4706711e-06 1.8759453e-06 -3.0503067 0 238400 -3.0503067 -3.0503067 1.5113987e-06 9.0671826e-07 1.4301435e-06 2.1973345e-06 -3.0503067 0 238416 -3.0503067 -3.0503067 1.9333934e-09 -2.5120528e-09 5.017092e-09 3.2951409e-09 -3.0503067 0 Loop time of 16.6656 on 1 procs for 706 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05026425961 -3.05030667819 -3.05030667819 Force two-norm initial, final = 0.013794 4.59649e-10 Force max component initial, final = 0.0128989 1.09122e-10 Final line search alpha, max atom move = 0.5 5.45609e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.315 | 16.315 | 16.315 | 0.0 | 97.90 Neigh | 0.0049179 | 0.0049179 | 0.0049179 | 0.0 | 0.03 Comm | 0.081558 | 0.081558 | 0.081558 | 0.0 | 0.49 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.01 Other | | 0.263 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147458 ave 147458 max 147458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147458 Ave neighs/atom = 1271.19 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 : 238416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238416 -3.0513529 -3.0513529 -3.8983797 2.0408657 -2.3909858 -11.345019 -3.0513529 0 238500 -3.0514127 -3.0514127 0.077098718 0.47337784 0.20944205 -0.45152374 -3.0514127 0 238600 -3.0514149 -3.0514149 0.09282546 0.16687478 0.22608368 -0.11448208 -3.0514149 0 238700 -3.0514151 -3.0514151 0.044899134 0.079744132 0.062438899 -0.0074856311 -3.0514151 0 238800 -3.0514152 -3.0514152 -0.0035018318 0.031508186 -0.058371058 0.016357377 -3.0514152 0 238900 -3.0514152 -3.0514152 0.0075930423 0.019323671 -0.0017315989 0.0051870549 -3.0514152 0 238966 -3.0514152 -3.0514152 0.0011251703 -4.8014211e-05 0.0020522941 0.0013712311 -3.0514152 0 Loop time of 13.1131 on 1 procs for 550 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05135290335 -3.05141524189 -3.05141524189 Force two-norm initial, final = 0.0166732 3.3911e-06 Force max component initial, final = 0.0155441 2.81126e-06 Final line search alpha, max atom move = 1 2.81126e-06 Iterations, force evaluations = 550 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.857 | 12.857 | 12.857 | 0.0 | 98.05 Neigh | 0.010966 | 0.010966 | 0.010966 | 0.0 | 0.08 Comm | 0.059394 | 0.059394 | 0.059394 | 0.0 | 0.45 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.00 Other | | 0.1846 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147366 ave 147366 max 147366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147366 Ave neighs/atom = 1270.4 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 : 238966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238966 -3.0525949 -3.0525949 -4.3508931 2.4391854 -2.8531242 -12.63874 -3.0525949 0 239000 -3.052669 -3.052669 -0.17424901 0.044289951 -0.73179484 0.16475785 -3.052669 0 239100 -3.0526732 -3.0526732 -0.31490743 -0.21695805 -0.42052169 -0.30724256 -3.0526732 0 239200 -3.0526734 -3.0526734 0.016087427 -0.013902848 0.02316222 0.03900291 -3.0526734 0 239300 -3.0526734 -3.0526734 -0.011850355 0.066999177 -0.043233108 -0.059317133 -3.0526734 0 239400 -3.0526734 -3.0526734 -0.0012001277 0.011067773 -0.021174861 0.0065067045 -3.0526734 0 239500 -3.0526734 -3.0526734 -0.00042366712 -0.00027982987 -0.00052434101 -0.00046683049 -3.0526734 0 239561 -3.0526734 -3.0526734 1.6396867e-05 2.683223e-05 2.2507228e-05 -1.4885833e-07 -3.0526734 0 Loop time of 12.6157 on 1 procs for 595 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05259492934 -3.05267344115 -3.05267344115 Force two-norm initial, final = 0.0186677 7.13712e-08 Force max component initial, final = 0.017312 3.67384e-08 Final line search alpha, max atom move = 0.5 1.83692e-08 Iterations, force evaluations = 595 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.349 | 12.349 | 12.349 | 0.0 | 97.89 Neigh | 0.008661 | 0.008661 | 0.008661 | 0.0 | 0.07 Comm | 0.065409 | 0.065409 | 0.065409 | 0.0 | 0.52 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.01 Other | | 0.1915 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147326 ave 147326 max 147326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147326 Ave neighs/atom = 1270.05 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 : 239561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239561 -3.0538934 -3.0538934 -4.4676823 2.8073486 -3.2729858 -12.93741 -3.0538934 0 239600 -3.053967 -3.053967 -0.75219136 -1.4950343 -0.38239 -0.3791498 -3.053967 0 239700 -3.0539752 -3.0539752 -0.028935623 0.49048244 -0.043550637 -0.53373867 -3.0539752 0 239800 -3.0539766 -3.0539766 0.11227567 0.068362454 0.091230748 0.17723382 -3.0539766 0 239900 -3.0539767 -3.0539767 -0.029771889 0.011675211 -0.015682098 -0.085308781 -3.0539767 0 240000 -3.0539767 -3.0539767 0.0015344501 0.013425857 -0.0038733758 -0.0049491313 -3.0539767 0 240100 -3.0539767 -3.0539767 -2.4947839e-05 -1.9235189e-05 -4.9949792e-05 -5.6585362e-06 -3.0539767 0 240200 -3.0539767 -3.0539767 1.2966874e-05 9.3610541e-06 -2.1976947e-05 5.1516515e-05 -3.0539767 0 240277 -3.0539767 -3.0539767 4.7721229e-08 1.0764486e-07 7.8066943e-08 -4.2548112e-08 -3.0539767 0 Loop time of 15.3088 on 1 procs for 716 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0538934166 -3.05397674679 -3.05397674679 Force two-norm initial, final = 0.0192973 2.43154e-10 Force max component initial, final = 0.0177157 1.47336e-10 Final line search alpha, max atom move = 0.5 7.3668e-11 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.959 | 14.959 | 14.959 | 0.0 | 97.72 Neigh | 0.015542 | 0.015542 | 0.015542 | 0.0 | 0.10 Comm | 0.07814 | 0.07814 | 0.07814 | 0.0 | 0.51 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.01 Other | | 0.2549 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147330 ave 147330 max 147330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147330 Ave neighs/atom = 1270.09 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 : 240277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240277 -3.0550873 -3.0550873 -3.9993787 3.1677684 -3.533604 -11.632301 -3.0550873 0 240300 -3.0551482 -3.0551482 0.35533662 0.06364161 0.15910327 0.843265 -3.0551482 0 240400 -3.0551562 -3.0551562 0.0052294198 0.12443734 -0.15646931 0.047720229 -3.0551562 0 240500 -3.0551565 -3.0551565 0.010260892 -0.010156716 0.015160014 0.025779378 -3.0551565 0 240600 -3.0551566 -3.0551566 -0.0044879619 -0.01028006 -0.0047241414 0.0015403159 -3.0551566 0 240700 -3.0551566 -3.0551566 -3.7453531e-05 -0.00072396762 -0.00178133 0.002392937 -3.0551566 0 240800 -3.0551566 -3.0551566 -0.0010376454 -0.0012854864 -0.0011274713 -0.00069997851 -3.0551566 0 240900 -3.0551566 -3.0551566 -0.00012599604 -4.1170751e-05 0.00010690209 -0.00044371945 -3.0551566 0 240981 -3.0551566 -3.0551566 4.2047134e-06 7.5492232e-06 1.1189916e-05 -6.1249994e-06 -3.0551566 0 Loop time of 15.4091 on 1 procs for 704 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 = -3.05508730576 -3.05515657695 -3.05515657695 Force two-norm initial, final = 0.0177629 2.63581e-08 Force max component initial, final = 0.0159238 1.53159e-08 Final line search alpha, max atom move = 0.5 7.65796e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.088 | 15.088 | 15.088 | 0.0 | 97.91 Neigh | 0.010379 | 0.010379 | 0.010379 | 0.0 | 0.07 Comm | 0.09374 | 0.09374 | 0.09374 | 0.0 | 0.61 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.01 Other | | 0.216 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147094 ave 147094 max 147094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147094 Ave neighs/atom = 1268.05 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 : 240981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240981 -3.0559441 -3.0559441 -2.7945148 3.4147731 -3.5849708 -8.2133467 -3.0559441 0 241000 -3.0559772 -3.0559772 0.067769656 0.060985204 -0.36000169 0.50232545 -3.0559772 0 241100 -3.0559821 -3.0559821 -0.027338486 0.018414292 0.005222912 -0.10565266 -3.0559821 0 241200 -3.0559822 -3.0559822 -0.18092719 -0.17071199 -0.16530846 -0.20676113 -3.0559822 0 241300 -3.0559823 -3.0559823 -0.0038492837 -0.015530396 -0.017268002 0.021250547 -3.0559823 0 241400 -3.0559823 -3.0559823 -0.00094464346 0.0025102167 -0.0040961941 -0.001247953 -3.0559823 0 241500 -3.0559823 -3.0559823 0.0010935344 0.0013427237 0.0007570195 0.0011808599 -3.0559823 0 241600 -3.0559823 -3.0559823 -0.0011447932 -0.0024540366 0.00056904206 -0.0015493852 -3.0559823 0 241687 -3.0559823 -3.0559823 -2.0664879e-06 -2.9336432e-06 -9.830586e-07 -2.2827621e-06 -3.0559823 0 Loop time of 15.2206 on 1 procs for 706 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 = -3.05594410977 -3.05598225978 -3.05598225978 Force two-norm initial, final = 0.0135332 9.81598e-08 Force max component initial, final = 0.0112405 2.21282e-08 Final line search alpha, max atom move = 0.5 1.10641e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.894 | 14.894 | 14.894 | 0.0 | 97.85 Neigh | 0.01013 | 0.01013 | 0.01013 | 0.0 | 0.07 Comm | 0.078603 | 0.078603 | 0.078603 | 0.0 | 0.52 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147126 ave 147126 max 147126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147126 Ave neighs/atom = 1268.33 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 : 241687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241687 -3.0561985 -3.0561985 -0.72598725 3.506666 -3.3136089 -2.3710188 -3.0561985 0 241700 -3.0562077 -3.0562077 -0.008808932 0.062287449 0.47038077 -0.55909502 -3.0562077 0 241800 -3.0562096 -3.0562096 -0.0077044689 -0.040829048 0.28442634 -0.26671069 -3.0562096 0 241900 -3.05621 -3.05621 -0.10257499 -0.038348395 0.01903006 -0.28840665 -3.05621 0 242000 -3.05621 -3.05621 -0.070336869 -0.044227028 -0.079701513 -0.087082066 -3.05621 0 242100 -3.0562101 -3.0562101 -0.0006014214 7.0541158e-06 -0.00042765159 -0.0013836667 -3.0562101 0 242200 -3.0562101 -3.0562101 0.00045981244 0.00051982411 0.00043783485 0.00042177836 -3.0562101 0 242300 -3.0562101 -3.0562101 -0.00013022007 -0.00013949194 -0.00015843002 -9.2738259e-05 -3.0562101 0 242390 -3.0562101 -3.0562101 -3.9817237e-07 4.7676389e-07 1.048968e-06 -2.720249e-06 -3.0562101 0 Loop time of 15.6298 on 1 procs for 703 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 = -3.05619849403 -3.05621005231 -3.05621005231 Force two-norm initial, final = 0.00757229 1.16272e-08 Force max component initial, final = 0.00479823 3.72225e-09 Final line search alpha, max atom move = 0.5 1.86112e-09 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.265 | 15.265 | 15.265 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10519 | 0.10519 | 0.10519 | 0.0 | 0.67 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.01 Other | | 0.2584 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147218 ave 147218 max 147218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147218 Ave neighs/atom = 1269.12 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 : 242390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242390 -3.0556598 -3.0556598 2.0274312 3.3087905 -2.6925392 5.4660423 -3.0556598 0 242400 -3.0556792 -3.0556792 -0.052934094 -0.6884934 0.23945294 0.29023818 -3.0556792 0 242500 -3.0556833 -3.0556833 0.036768409 0.17227242 0.27419353 -0.33616072 -3.0556833 0 242600 -3.055684 -3.055684 0.021447507 0.10908896 0.048911336 -0.09365777 -3.055684 0 242700 -3.0556842 -3.0556842 0.039151396 -0.0097918781 -0.050438806 0.17768487 -3.0556842 0 242800 -3.0556843 -3.0556843 0.0072213925 0.018975631 0.016868625 -0.014180078 -3.0556843 0 242900 -3.0556843 -3.0556843 0.0041892912 0.0036043106 0.0034935725 0.0054699905 -3.0556843 0 243000 -3.0556843 -3.0556843 -6.3377821e-05 -0.001478633 0.00045967921 0.00082882035 -3.0556843 0 243096 -3.0556843 -3.0556843 6.197901e-09 9.2689215e-07 -1.9006358e-06 9.923374e-07 -3.0556843 0 Loop time of 15.4947 on 1 procs for 706 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05565977291 -3.05568425141 -3.05568425141 Force two-norm initial, final = 0.00989803 4.31311e-08 Force max component initial, final = 0.00747893 1.1304e-08 Final line search alpha, max atom move = 0.5 5.65202e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.194 | 15.194 | 15.194 | 0.0 | 98.06 Neigh | 0.0045071 | 0.0045071 | 0.0045071 | 0.0 | 0.03 Comm | 0.087061 | 0.087061 | 0.087061 | 0.0 | 0.56 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.01 Other | | 0.2076 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243096 -3.0543356 -3.0543356 4.8702579 2.7465553 -1.8629651 13.727183 -3.0543356 0 243100 -3.0543604 -3.0543604 -10.079806 -18.250249 -17.377296 5.3881259 -3.0543604 0 243200 -3.0544258 -3.0544258 0.011830649 0.24000272 0.022899356 -0.22741013 -3.0544258 0 243300 -3.054426 -3.054426 0.008166614 0.011708677 0.0095154751 0.0032756899 -3.054426 0 243400 -3.054426 -3.054426 0.0080542906 0.010880734 0.0061270161 0.0071551219 -3.054426 0 243500 -3.054426 -3.054426 0.00033057972 9.7582476e-05 -0.0005557665 0.0014499232 -3.054426 0 243600 -3.054426 -3.054426 -0.0011423391 -0.0012058447 -9.0112939e-05 -0.0021310595 -3.054426 0 243700 -3.054426 -3.054426 0.00054788194 0.00040727921 0.00038542754 0.00085093906 -3.054426 0 243800 -3.054426 -3.054426 -1.5322867e-05 0.00018333748 -0.00017380882 -5.5497265e-05 -3.054426 0 Loop time of 13.6457 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05433563106 -3.05442602148 -3.05442602148 Force two-norm initial, final = 0.0201092 3.89113e-07 Force max component initial, final = 0.0187845 2.50952e-07 Final line search alpha, max atom move = 0.5 1.25476e-07 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.348 | 13.348 | 13.348 | 0.0 | 97.82 Neigh | 0.01546 | 0.01546 | 0.01546 | 0.0 | 0.11 Comm | 0.075793 | 0.075793 | 0.075793 | 0.0 | 0.56 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.01 Other | | 0.2058 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147070 ave 147070 max 147070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147070 Ave neighs/atom = 1267.84 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 : 243800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243800 -3.0524471 -3.0524471 7.1342306 1.8786732 -1.0429045 20.566923 -3.0524471 0 243900 -3.0526259 -3.0526259 -0.032697067 0.052646833 -0.10245993 -0.048278106 -3.0526259 0 244000 -3.0526261 -3.0526261 -0.06851439 -0.19196336 -0.048981288 0.035401474 -3.0526261 0 244100 -3.0526262 -3.0526262 -0.0018373345 0.00036579717 -0.0018446615 -0.0040331392 -3.0526262 0 244200 -3.0526262 -3.0526262 -0.00083049671 -0.00038280075 -0.0012428748 -0.00086581459 -3.0526262 0 244300 -3.0526262 -3.0526262 0.00011611824 0.00030921259 -0.00010098402 0.00014012616 -3.0526262 0 244400 -3.0526262 -3.0526262 -2.4012558e-05 0.00016894678 -0.00011379663 -0.00012718783 -3.0526262 0 244500 -3.0526262 -3.0526262 1.144681e-05 -4.9139601e-05 -4.4747899e-05 0.00012822793 -3.0526262 0 244504 -3.0526262 -3.0526262 -1.3259684e-06 7.5232076e-06 -7.2144851e-06 -4.2866279e-06 -3.0526262 0 Loop time of 14.9567 on 1 procs for 704 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05244708744 -3.05262617992 -3.05262617992 Force two-norm initial, final = 0.0293961 2.93201e-08 Force max component initial, final = 0.028152 1.03028e-08 Final line search alpha, max atom move = 0.5 5.15141e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.648 | 14.648 | 14.648 | 0.0 | 97.93 Neigh | 0.015871 | 0.015871 | 0.015871 | 0.0 | 0.11 Comm | 0.087937 | 0.087937 | 0.087937 | 0.0 | 0.59 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.01 Other | | 0.2041 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146994 ave 146994 max 146994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146994 Ave neighs/atom = 1267.19 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 : 244504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244504 -3.0502997 -3.0502997 8.4399523 0.91289588 -0.38178717 24.788748 -3.0502997 0 244600 -3.0505418 -3.0505418 -0.69407487 -0.8599271 -0.55037141 -0.6719261 -3.0505418 0 244700 -3.0505444 -3.0505444 -0.060521821 -0.08609699 -0.095442615 -2.5858537e-05 -3.0505444 0 244800 -3.0505445 -3.0505445 -0.017349477 -0.019979478 -0.071235481 0.039166529 -3.0505445 0 244900 -3.0505445 -3.0505445 -0.020066926 -0.031258686 -0.012826619 -0.016115472 -3.0505445 0 245000 -3.0505445 -3.0505445 -0.00043525609 0.0018505031 0.0010586833 -0.0042149547 -3.0505445 0 245100 -3.0505445 -3.0505445 6.919014e-05 0.00014041608 0.00019935682 -0.00013220248 -3.0505445 0 245200 -3.0505445 -3.0505445 -7.2883334e-05 -7.8940641e-05 2.129958e-05 -0.00016100894 -3.0505445 0 245300 -3.0505445 -3.0505445 -7.6920444e-08 3.2298704e-07 -1.359623e-06 8.0587462e-07 -3.0505445 0 245319 -3.0505445 -3.0505445 2.5651607e-07 3.8220611e-07 -7.5960385e-08 4.6330248e-07 -3.0505445 0 Loop time of 16.905 on 1 procs for 815 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05029965469 -3.05054452209 -3.05054452209 Force two-norm initial, final = 0.0352351 9.26224e-10 Force max component initial, final = 0.033945 6.3438e-10 Final line search alpha, max atom move = 1 6.3438e-10 Iterations, force evaluations = 815 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.551 | 16.551 | 16.551 | 0.0 | 97.90 Neigh | 0.01377 | 0.01377 | 0.01377 | 0.0 | 0.08 Comm | 0.1019 | 0.1019 | 0.1019 | 0.0 | 0.60 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.01 Other | | 0.2374 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146976 ave 146976 max 146976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146976 Ave neighs/atom = 1267.03 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 : 245319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245319 -3.0481445 -3.0481445 8.806956 0.069861568 0.084516561 26.26649 -3.0481445 0 245400 -3.0484046 -3.0484046 0.10749505 0.81246713 -0.092508794 -0.39747318 -3.0484046 0 245500 -3.0484092 -3.0484092 0.12344112 -0.15321138 0.1197801 0.40375463 -3.0484092 0 245600 -3.0484103 -3.0484103 0.18184573 0.19184012 0.047281823 0.30641524 -3.0484103 0 245700 -3.0484107 -3.0484107 -0.061010494 -0.057575958 -0.034731097 -0.090724427 -3.0484107 0 245800 -3.0484107 -3.0484107 2.3792992e-05 1.6939055e-05 1.6218067e-05 3.8221854e-05 -3.0484107 0 245822 -3.0484107 -3.0484107 -8.6519678e-05 -0.00010001187 -7.8792795e-05 -8.0754373e-05 -3.0484107 0 Loop time of 10.0326 on 1 procs for 503 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04814450352 -3.04841073519 -3.04841073519 Force two-norm initial, final = 0.0372855 2.16755e-07 Force max component initial, final = 0.0359866 1.37112e-07 Final line search alpha, max atom move = 0.5 6.85562e-08 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7888 | 9.7888 | 9.7888 | 0.0 | 97.57 Neigh | 0.027813 | 0.027813 | 0.027813 | 0.0 | 0.28 Comm | 0.069361 | 0.069361 | 0.069361 | 0.0 | 0.69 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.01 Other | | 0.1459 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146891 ave 146891 max 146891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146891 Ave neighs/atom = 1266.3 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 : 245822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245822 -3.0461319 -3.0461319 8.4658425 -0.59561632 0.33415951 25.658984 -3.0461319 0 245900 -3.0463765 -3.0463765 0.47105078 -0.15884237 0.026918038 1.5450767 -3.0463765 0 246000 -3.0463812 -3.0463812 -0.11831655 -0.057746916 -0.13202164 -0.1651811 -3.0463812 0 246100 -3.0463814 -3.0463814 0.024914649 -0.022136951 0.074097067 0.022783832 -3.0463814 0 246200 -3.0463814 -3.0463814 -0.0077525398 -0.032275137 0.029617105 -0.020599587 -3.0463814 0 246300 -3.0463815 -3.0463815 0.020204311 -0.0042214231 0.058448246 0.0063861102 -3.0463815 0 246400 -3.0463815 -3.0463815 0.0028304025 -0.0004297153 0.005246607 0.0036743157 -3.0463815 0 246500 -3.0463815 -3.0463815 -0.00019036023 -0.00092048102 -0.00048021166 0.00082961197 -3.0463815 0 246533 -3.0463815 -3.0463815 1.080257e-06 4.1063912e-06 -2.0853968e-05 1.9988348e-05 -3.0463815 0 Loop time of 17.3573 on 1 procs for 711 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 = -3.0461318619 -3.04638148089 -3.04638148089 Force two-norm initial, final = 0.0364173 5.38682e-07 Force max component initial, final = 0.0351733 1.13271e-07 Final line search alpha, max atom move = 0.5 5.66354e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.019 | 17.019 | 17.019 | 0.0 | 98.05 Neigh | 0.019198 | 0.019198 | 0.019198 | 0.0 | 0.11 Comm | 0.09648 | 0.09648 | 0.09648 | 0.0 | 0.56 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.00 Other | | 0.2216 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146854 ave 146854 max 146854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146854 Ave neighs/atom = 1265.98 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 : 246533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246533 -3.0443341 -3.0443341 7.6927856 -1.01176 0.43743686 23.65268 -3.0443341 0 246600 -3.0445409 -3.0445409 -0.23814442 -0.65559829 -0.45733843 0.39850345 -3.0445409 0 246700 -3.044545 -3.044545 -0.082376171 -0.22273928 0.049631688 -0.074020919 -3.044545 0 246800 -3.0445454 -3.0445454 -0.035901674 -0.010509946 -0.087756096 -0.0094389812 -3.0445454 0 246900 -3.0445455 -3.0445455 0.0054887731 0.036496889 -0.018291941 -0.0017386284 -3.0445455 0 247000 -3.0445456 -3.0445456 0.0047489197 0.003599672 0.020461398 -0.0098143106 -3.0445456 0 247100 -3.0445456 -3.0445456 0.004232346 -0.0014793737 0.013020708 0.0011557038 -3.0445456 0 247200 -3.0445456 -3.0445456 -0.00049383806 -0.0025006564 -0.00092107134 0.0019402136 -3.0445456 0 247300 -3.0445456 -3.0445456 -0.00064878892 -0.0015329367 0.00042385997 -0.00083729004 -3.0445456 0 247400 -3.0445456 -3.0445456 -0.00042147935 -0.00035099845 -0.00072459958 -0.00018884003 -3.0445456 0 247500 -3.0445456 -3.0445456 -2.9932382e-06 -2.1809355e-05 1.4632303e-05 -1.8026631e-06 -3.0445456 0 247588 -3.0445456 -3.0445456 1.4529875e-07 8.7656003e-07 -2.3129225e-07 -2.0937154e-07 -3.0445456 0 Loop time of 25.2205 on 1 procs for 1055 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 = -3.04433413183 -3.04454556115 -3.04454556115 Force two-norm initial, final = 0.033584 3.23306e-09 Force max component initial, final = 0.0324406 1.20295e-09 Final line search alpha, max atom move = 0.5 6.01477e-10 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.688 | 24.688 | 24.688 | 0.0 | 97.89 Neigh | 0.022282 | 0.022282 | 0.022282 | 0.0 | 0.09 Comm | 0.11672 | 0.11672 | 0.11672 | 0.0 | 0.46 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0013587 | 0.0013587 | 0.0013587 | 0.0 | 0.01 Other | | 0.3921 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146718 ave 146718 max 146718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146718 Ave neighs/atom = 1264.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247588 -3.0427784 -3.0427784 6.7334805 -1.2099687 0.46759668 20.942813 -3.0427784 0 247600 -3.0429126 -3.0429126 0.27694377 -1.3530116 1.7589826 0.42486027 -3.0429126 0 247700 -3.0429414 -3.0429414 0.54395929 0.38374275 0.77030701 0.47782811 -3.0429414 0 247800 -3.0429444 -3.0429444 -0.032856252 0.092326246 0.12531455 -0.31620956 -3.0429444 0 247900 -3.0429445 -3.0429445 -0.093178753 -0.083661114 -0.1282182 -0.067656948 -3.0429445 0 248000 -3.0429446 -3.0429446 0.010898645 -0.0029935591 0.026576282 0.0091132119 -3.0429446 0 248100 -3.0429446 -3.0429446 0.0012048609 -0.00052862276 0.0025100782 0.0016331272 -3.0429446 0 248200 -3.0429446 -3.0429446 0.0003256973 0.00010323906 0.0006943177 0.00017953513 -3.0429446 0 248294 -3.0429446 -3.0429446 -1.1679743e-06 -4.0036793e-08 -5.8118345e-06 2.3479483e-06 -3.0429446 0 Loop time of 14.7907 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 = -3.04277843045 -3.04294458011 -3.04294458011 Force two-norm initial, final = 0.0297513 3.13483e-07 Force max component initial, final = 0.0287386 7.17327e-08 Final line search alpha, max atom move = 0.5 3.58663e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.495 | 14.495 | 14.495 | 0.0 | 98.00 Neigh | 0.012295 | 0.012295 | 0.012295 | 0.0 | 0.08 Comm | 0.075619 | 0.075619 | 0.075619 | 0.0 | 0.51 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.01 Other | | 0.2067 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146610 ave 146610 max 146610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146610 Ave neighs/atom = 1263.88 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 : 248294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248294 -3.04147 -3.04147 5.6747302 -1.2598001 0.42138302 17.862608 -3.04147 0 248300 -3.0415517 -3.0415517 -0.25196566 1.3460775 1.9500387 -4.0520132 -3.0415517 0 248400 -3.0415919 -3.0415919 0.046073371 -0.010837811 -0.033169288 0.18222721 -3.0415919 0 248500 -3.0415921 -3.0415921 0.015576893 0.015661886 0.022738246 0.0083305448 -3.0415921 0 248600 -3.0415921 -3.0415921 0.0027168257 -0.0033199859 0.0039232288 0.0075472342 -3.0415921 0 248653 -3.0415921 -3.0415921 -5.2080752e-05 9.870256e-05 -0.00033942028 8.4475468e-05 -3.0415921 0 Loop time of 6.93942 on 1 procs for 359 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 = -3.04146999022 -3.04159208825 -3.04159208825 Force two-norm initial, final = 0.0253925 5.25101e-07 Force max component initial, final = 0.0245231 4.66149e-07 Final line search alpha, max atom move = 0.5 2.33075e-07 Iterations, force evaluations = 359 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7815 | 6.7815 | 6.7815 | 0.0 | 97.72 Neigh | 0.013708 | 0.013708 | 0.013708 | 0.0 | 0.20 Comm | 0.038635 | 0.038635 | 0.038635 | 0.0 | 0.56 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.01 Other | | 0.105 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146474 ave 146474 max 146474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146474 Ave neighs/atom = 1262.71 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 : 248653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248653 -3.0404036 -3.0404036 4.619403 -1.1734457 0.35186016 14.679795 -3.0404036 0 248700 -3.0404802 -3.0404802 -0.57470282 -1.1552446 -0.40192237 -0.16694146 -3.0404802 0 248800 -3.0404863 -3.0404863 0.012096256 -0.39225134 -0.0098296651 0.43836978 -3.0404863 0 248900 -3.0404872 -3.0404872 0.10026902 0.082901381 0.10242697 0.1154787 -3.0404872 0 249000 -3.0404873 -3.0404873 -0.022348407 0.015868712 -0.082860374 -5.3558805e-05 -3.0404873 0 249100 -3.0404873 -3.0404873 0.018618252 0.015227413 -0.0063724519 0.046999796 -3.0404873 0 249200 -3.0404873 -3.0404873 -0.0061070786 -0.0023474927 -0.015296662 -0.00067708137 -3.0404873 0 249300 -3.0404873 -3.0404873 -0.0010570458 0.0017154226 -0.0022783759 -0.0026081842 -3.0404873 0 249372 -3.0404873 -3.0404873 -1.1140424e-07 1.0073943e-06 -4.8849387e-06 3.5433317e-06 -3.0404873 0 Loop time of 14.186 on 1 procs for 719 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04040363525 -3.04048731711 -3.04048731711 Force two-norm initial, final = 0.0208809 1.37729e-07 Force max component initial, final = 0.0201617 2.87796e-08 Final line search alpha, max atom move = 0.5 1.43898e-08 Iterations, force evaluations = 719 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.884 | 13.884 | 13.884 | 0.0 | 97.87 Neigh | 0.01468 | 0.01468 | 0.01468 | 0.0 | 0.10 Comm | 0.076203 | 0.076203 | 0.076203 | 0.0 | 0.54 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.01 Other | | 0.2097 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146494 ave 146494 max 146494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146494 Ave neighs/atom = 1262.88 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 : 249372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249372 -3.0395708 -3.0395708 3.6116855 -0.98705553 0.30305721 11.519055 -3.0395708 0 249400 -3.0396196 -3.0396196 0.1444918 -0.30287518 1.5699468 -0.83359626 -3.0396196 0 249500 -3.0396232 -3.0396232 -0.079357822 -0.05636981 -0.10847064 -0.073233017 -3.0396232 0 249600 -3.0396233 -3.0396233 0.078981653 0.1074209 0.079826926 0.049697135 -3.0396233 0 249700 -3.0396233 -3.0396233 -0.032946276 -0.083057442 -0.010835029 -0.0049463569 -3.0396233 0 249800 -3.0396233 -3.0396233 0.00013290248 0.0002022859 0.00056526146 -0.00036883993 -3.0396233 0 249900 -3.0396233 -3.0396233 8.0023556e-05 8.7876778e-05 6.6898312e-05 8.5295579e-05 -3.0396233 0 250000 -3.0396233 -3.0396233 6.4326405e-06 -1.4188767e-06 -2.7870165e-05 4.8586963e-05 -3.0396233 0 250028 -3.0396233 -3.0396233 7.7376137e-07 -6.6081525e-07 -6.6877605e-07 3.6508754e-06 -3.0396233 0 Loop time of 14.4686 on 1 procs for 656 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03957079762 -3.0396233121 -3.0396233121 Force two-norm initial, final = 0.0163941 5.59272e-09 Force max component initial, final = 0.015826 5.01594e-09 Final line search alpha, max atom move = 1 5.01594e-09 Iterations, force evaluations = 656 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.177 | 14.177 | 14.177 | 0.0 | 97.99 Neigh | 0.0099757 | 0.0099757 | 0.0099757 | 0.0 | 0.07 Comm | 0.070446 | 0.070446 | 0.070446 | 0.0 | 0.49 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146424 ave 146424 max 146424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146424 Ave neighs/atom = 1262.28 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 : 250028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250028 -3.0389624 -3.0389624 2.6229436 -0.76946575 0.21872248 8.4195741 -3.0389624 0 250100 -3.0389901 -3.0389901 -0.19787665 0.19281121 -0.69208378 -0.094357378 -3.0389901 0 250200 -3.0389913 -3.0389913 0.030284505 0.026004977 -0.15568182 0.22053036 -3.0389913 0 250300 -3.0389913 -3.0389913 -0.021355067 -0.014546862 -0.021497922 -0.028020416 -3.0389913 0 250400 -3.0389913 -3.0389913 -0.0049473711 -0.010305127 0.010136796 -0.014673782 -3.0389913 0 250500 -3.0389913 -3.0389913 -0.00091000781 -0.00096295779 -0.00026848649 -0.0014985792 -3.0389913 0 250600 -3.0389913 -3.0389913 -2.9437348e-05 -9.1440029e-05 -7.183918e-06 1.0311903e-05 -3.0389913 0 250700 -3.0389913 -3.0389913 1.3713414e-06 1.3300858e-06 -4.686279e-06 7.4702173e-06 -3.0389913 0 250718 -3.0389913 -3.0389913 4.0238698e-06 5.0308689e-06 3.2295828e-07 6.7177821e-06 -3.0389913 0 Loop time of 15.6884 on 1 procs for 690 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 = -3.03896239916 -3.03899132097 -3.03899132097 Force two-norm initial, final = 0.0119933 1.1739e-08 Force max component initial, final = 0.0115708 9.2321e-09 Final line search alpha, max atom move = 1 9.2321e-09 Iterations, force evaluations = 690 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.352 | 15.352 | 15.352 | 0.0 | 97.86 Neigh | 0.010784 | 0.010784 | 0.010784 | 0.0 | 0.07 Comm | 0.098874 | 0.098874 | 0.098874 | 0.0 | 0.63 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.01 Other | | 0.2257 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146417 ave 146417 max 146417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146417 Ave neighs/atom = 1262.22 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 : 250718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250718 -3.0385708 -3.0385708 1.6864275 -0.50128377 0.13629975 5.4242666 -3.0385708 0 250800 -3.0385833 -3.0385833 -0.051369485 -0.051643866 -0.0085976487 -0.093866942 -3.0385833 0 250900 -3.0385835 -3.0385835 0.020106969 0.012272533 0.080165398 -0.032117023 -3.0385835 0 251000 -3.0385835 -3.0385835 0.0025377029 0.00090513971 0.013973204 -0.0072652352 -3.0385835 0 251100 -3.0385835 -3.0385835 0.00025055807 0.00052403541 0.00042676124 -0.00019912245 -3.0385835 0 251200 -3.0385835 -3.0385835 -2.783544e-05 6.9655009e-05 -1.8455365e-05 -0.00013470596 -3.0385835 0 251300 -3.0385835 -3.0385835 -6.0032887e-05 -8.3656628e-05 -3.4261227e-06 -9.3015911e-05 -3.0385835 0 251400 -3.0385835 -3.0385835 -9.0952926e-05 -6.7412451e-05 -0.00012572182 -7.9724509e-05 -3.0385835 0 251447 -3.0385835 -3.0385835 -2.8077004e-08 -1.4401364e-07 1.7457778e-07 -1.1479515e-07 -3.0385835 0 Loop time of 16.6079 on 1 procs for 729 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03857076744 -3.03858350825 -3.03858350825 Force two-norm initial, final = 0.00773714 5.70752e-10 Force max component initial, final = 0.00745594 2.39995e-10 Final line search alpha, max atom move = 0.5 1.19998e-10 Iterations, force evaluations = 729 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.275 | 16.275 | 16.275 | 0.0 | 97.99 Neigh | 0.020894 | 0.020894 | 0.020894 | 0.0 | 0.13 Comm | 0.077568 | 0.077568 | 0.077568 | 0.0 | 0.47 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 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: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146401 ave 146401 max 146401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146401 Ave neighs/atom = 1262.08 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251447 -3.0383907 -3.0383907 0.7738227 -0.2298116 0.053295503 2.4979842 -3.0383907 0 251500 -3.0383939 -3.0383939 0.20875945 0.020917477 0.21335214 0.39200872 -3.0383939 0 251600 -3.0383942 -3.0383942 0.017652392 -0.058385053 0.020909787 0.090432444 -3.0383942 0 251700 -3.0383942 -3.0383942 -0.048856969 -0.050186097 -0.022500357 -0.073884454 -3.0383942 0 251800 -3.0383943 -3.0383943 0.045506663 0.12854538 0.012473328 -0.0044987192 -3.0383943 0 251900 -3.0383943 -3.0383943 -0.0039671373 -0.00041481997 -0.004795218 -0.0066913739 -3.0383943 0 251977 -3.0383943 -3.0383943 0.00022740051 -8.2277111e-05 0.00026408121 0.00050039743 -3.0383943 0 Loop time of 12.802 on 1 procs for 530 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 = -3.03839070215 -3.03839426213 -3.03839426213 Force two-norm initial, final = 0.00359589 9.54457e-07 Force max component initial, final = 0.00343407 6.87915e-07 Final line search alpha, max atom move = 1 6.87915e-07 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.559 | 12.559 | 12.559 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056728 | 0.056728 | 0.056728 | 0.0 | 0.44 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.01 Other | | 0.1858 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146330 ave 146330 max 146330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146330 Ave neighs/atom = 1261.47 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 : 251977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251977 -3.0384198 -3.0384198 -0.10621345 0.0303945 -0.014229746 -0.3348051 -3.0384198 0 252000 -3.0384208 -3.0384208 -0.014350354 0.11012277 -0.15882145 0.0056476132 -3.0384208 0 252100 -3.0384209 -3.0384209 -0.025136033 -0.042807729 -0.038089344 0.0054889744 -3.0384209 0 252200 -3.0384209 -3.0384209 -0.014522457 0.018734494 -0.024963756 -0.037338108 -3.0384209 0 252300 -3.0384209 -3.0384209 0.020933287 0.016088275 0.03336726 0.013344326 -3.0384209 0 252400 -3.0384209 -3.0384209 0.0014300055 0.0011719965 6.4095245e-05 0.0030539248 -3.0384209 0 252500 -3.0384209 -3.0384209 0.00089053949 0.00021987293 0.00083644838 0.0016152972 -3.0384209 0 252600 -3.0384209 -3.0384209 0.00011978657 -5.8332691e-05 0.00095081984 -0.00053312744 -3.0384209 0 252692 -3.0384209 -3.0384209 3.7488219e-05 -4.3299321e-05 0.00017529672 -1.9532746e-05 -3.0384209 0 Loop time of 15.6079 on 1 procs for 715 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03841983486 -3.0384209048 -3.0384209048 Force two-norm initial, final = 0.000716725 3.20354e-07 Force max component initial, final = 0.000460297 2.41e-07 Final line search alpha, max atom move = 0.5 1.205e-07 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.276 | 15.276 | 15.276 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091201 | 0.091201 | 0.091201 | 0.0 | 0.58 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.01 Other | | 0.2395 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146325 ave 146325 max 146325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146325 Ave neighs/atom = 1261.42 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 : 252692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252692 -3.0386586 -3.0386586 -0.95359779 0.30684676 -0.085849258 -3.0817909 -3.0386586 0 252700 -3.0386623 -3.0386623 -0.32906967 1.4923045 -0.64144555 -1.838068 -3.0386623 0 252800 -3.0386636 -3.0386636 -0.030012713 0.063667154 -0.057370188 -0.096335104 -3.0386636 0 252900 -3.0386636 -3.0386636 -0.0014808713 -0.00019946386 -0.0011881717 -0.0030549784 -3.0386636 0 253000 -3.0386636 -3.0386636 -0.00050572366 -0.00049982542 -0.00044774556 -0.0005696 -3.0386636 0 253048 -3.0386636 -3.0386636 2.3706415e-08 -1.1938751e-06 1.5070989e-06 -2.4210452e-07 -3.0386636 0 Loop time of 7.8861 on 1 procs for 356 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03865859596 -3.03866362921 -3.03866362921 Force two-norm initial, final = 0.00441829 2.17935e-08 Force max component initial, final = 0.00423687 4.91971e-09 Final line search alpha, max atom move = 0.5 2.45985e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7447 | 7.7447 | 7.7447 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037571 | 0.037571 | 0.037571 | 0.0 | 0.48 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.01 Other | | 0.1032 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146373 ave 146373 max 146373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146373 Ave neighs/atom = 1261.84 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 : 253048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253048 -3.0391106 -3.0391106 -1.8018468 0.53640465 -0.1608889 -5.7810561 -3.0391106 0 253100 -3.0391253 -3.0391253 0.19321591 0.1132851 -0.35522516 0.82158778 -3.0391253 0 253200 -3.039126 -3.039126 0.03283344 -0.017088561 -0.017744355 0.13333324 -3.039126 0 253300 -3.039126 -3.039126 0.0097698071 -0.0044154651 0.006065836 0.02765905 -3.039126 0 253400 -3.039126 -3.039126 -0.00024102631 -0.00046852448 -0.00032695659 7.2402162e-05 -3.039126 0 253403 -3.039126 -3.039126 -1.4107113e-07 9.1603259e-06 -1.1509812e-05 1.9262726e-06 -3.039126 0 Loop time of 7.6149 on 1 procs for 355 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03911062961 -3.03912598791 -3.03912598791 Force two-norm initial, final = 0.00824031 1.55743e-07 Force max component initial, final = 0.00794722 3.48474e-08 Final line search alpha, max atom move = 0.5 1.74237e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4661 | 7.4661 | 7.4661 | 0.0 | 98.05 Neigh | 0.0053048 | 0.0053048 | 0.0053048 | 0.0 | 0.07 Comm | 0.038376 | 0.038376 | 0.038376 | 0.0 | 0.50 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.00 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.01 Other | | 0.1046 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146560 ave 146560 max 146560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146560 Ave neighs/atom = 1263.45 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253403 -3.0397821 -3.0397821 -2.6276406 0.75091166 -0.22301798 -8.4108155 -3.0397821 0 253500 -3.0398128 -3.0398128 0.048963113 -0.032933173 -0.19427378 0.37409629 -3.0398128 0 253600 -3.039814 -3.039814 0.053225092 0.024344068 0.21296947 -0.077638259 -3.039814 0 253700 -3.0398141 -3.0398141 -0.075723215 -0.050379383 -0.10924529 -0.067544972 -3.0398141 0 253800 -3.0398142 -3.0398142 -0.0020918976 0.0080526084 -6.4939013e-05 -0.014263362 -3.0398142 0 253900 -3.0398142 -3.0398142 0.00050762463 -0.0023609605 0.0011212432 0.0027625912 -3.0398142 0 254000 -3.0398142 -3.0398142 -0.00010031235 0.00046323631 -0.00047919809 -0.00028497527 -3.0398142 0 254100 -3.0398142 -3.0398142 1.8651207e-06 -4.0895482e-06 9.0165335e-06 6.6837695e-07 -3.0398142 0 254109 -3.0398142 -3.0398142 1.3119422e-08 -3.2916154e-07 -2.1476813e-07 5.8328794e-07 -3.0398142 0 Loop time of 14.6497 on 1 procs for 706 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03978213545 -3.03981416029 -3.03981416029 Force two-norm initial, final = 0.0119734 2.64158e-09 Force max component initial, final = 0.0115606 8.01723e-10 Final line search alpha, max atom move = 0.5 4.00862e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.344 | 14.344 | 14.344 | 0.0 | 97.92 Neigh | 0.0059152 | 0.0059152 | 0.0059152 | 0.0 | 0.04 Comm | 0.075439 | 0.075439 | 0.075439 | 0.0 | 0.51 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.01 Other | | 0.2228 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146676 ave 146676 max 146676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146676 Ave neighs/atom = 1264.45 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254109 -3.0406814 -3.0406814 -3.4477888 0.91109167 -0.28701265 -10.967445 -3.0406814 0 254200 -3.0407363 -3.0407363 -0.014568101 -0.041544137 0.016072126 -0.018232292 -3.0407363 0 254300 -3.0407363 -3.0407363 0.0010424801 -0.063809275 0.038389685 0.028547031 -3.0407363 0 254400 -3.0407364 -3.0407364 -0.00025777908 -0.0069880343 0.013290157 -0.0070754599 -3.0407364 0 254500 -3.0407364 -3.0407364 7.6555086e-05 -0.001040675 -0.00017505142 0.0014453916 -3.0407364 0 254600 -3.0407364 -3.0407364 8.7508351e-05 -0.001114405 0.001473009 -9.6078937e-05 -3.0407364 0 254700 -3.0407364 -3.0407364 -2.7648254e-06 4.155821e-07 -5.1449202e-06 -3.565138e-06 -3.0407364 0 254800 -3.0407364 -3.0407364 1.3124314e-07 -1.9497267e-07 -9.5614214e-07 1.5448442e-06 -3.0407364 0 254814 -3.0407364 -3.0407364 2.56334e-08 1.4788972e-07 -5.711316e-08 -1.3876364e-08 -3.0407364 0 Loop time of 15.4937 on 1 procs for 705 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 = -3.04068139631 -3.04073636905 -3.04073636905 Force two-norm initial, final = 0.0156021 2.73472e-10 Force max component initial, final = 0.0150714 2.03164e-10 Final line search alpha, max atom move = 0.5 1.01582e-10 Iterations, force evaluations = 705 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.201 | 15.201 | 15.201 | 0.0 | 98.11 Neigh | 0.004144 | 0.004144 | 0.004144 | 0.0 | 0.03 Comm | 0.076383 | 0.076383 | 0.076383 | 0.0 | 0.49 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.01 Other | | 0.211 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146734 ave 146734 max 146734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146734 Ave neighs/atom = 1264.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254814 -3.0418172 -3.0418172 -4.260122 1.0126104 -0.33314731 -13.459829 -3.0418172 0 254900 -3.0419004 -3.0419004 -0.047326125 -0.22666037 0.083548207 0.0011337903 -3.0419004 0 255000 -3.0419011 -3.0419011 -0.090115967 -0.077594958 -0.081738499 -0.11101444 -3.0419011 0 255100 -3.0419013 -3.0419013 0.064217462 0.04701087 0.096070276 0.049571241 -3.0419013 0 255200 -3.0419013 -3.0419013 -0.0056185121 -0.0087816177 -0.0052482691 -0.0028256495 -3.0419013 0 255300 -3.0419013 -3.0419013 -0.00023808327 -0.001105853 -0.0014869292 0.0018785324 -3.0419013 0 255400 -3.0419013 -3.0419013 0.0002978234 0.0003124246 2.0549214e-05 0.00056049638 -3.0419013 0 255500 -3.0419013 -3.0419013 8.3442766e-06 8.0297104e-06 1.4050431e-05 2.9526888e-06 -3.0419013 0 255521 -3.0419013 -3.0419013 3.6113562e-08 -3.8494423e-08 1.2705294e-07 1.9782165e-08 -3.0419013 0 Loop time of 15.102 on 1 procs for 707 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 = -3.04181724503 -3.0419012922 -3.0419012922 Force two-norm initial, final = 0.0191351 1.40083e-09 Force max component initial, final = 0.018491 3.65957e-10 Final line search alpha, max atom move = 0.5 1.82978e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.796 | 14.796 | 14.796 | 0.0 | 97.97 Neigh | 0.004926 | 0.004926 | 0.004926 | 0.0 | 0.03 Comm | 0.081242 | 0.081242 | 0.081242 | 0.0 | 0.54 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.01 Other | | 0.2187 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146807 ave 146807 max 146807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146807 Ave neighs/atom = 1265.58 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255521 -3.0431962 -3.0431962 -5.0616499 1.0350399 -0.36992747 -15.850062 -3.0431962 0 255600 -3.0433145 -3.0433145 -0.11176615 -0.14890293 -0.071695315 -0.11470022 -3.0433145 0 255700 -3.0433148 -3.0433148 0.023890021 0.0093923377 0.077893838 -0.015616111 -3.0433148 0 255800 -3.0433148 -3.0433148 0.035733629 -0.037489574 0.061389825 0.083300636 -3.0433148 0 255900 -3.0433148 -3.0433148 0.0040874125 0.0024567347 0.0054455397 0.004359963 -3.0433148 0 256000 -3.0433148 -3.0433148 2.4337456e-05 0.00018367045 -3.0272928e-05 -8.038515e-05 -3.0433148 0 256100 -3.0433148 -3.0433148 -2.4069098e-06 2.1249808e-06 1.136356e-06 -1.0482066e-05 -3.0433148 0 256110 -3.0433148 -3.0433148 3.5739027e-07 -4.953989e-06 1.6135793e-05 -1.0109633e-05 -3.0433148 0 Loop time of 14.453 on 1 procs for 589 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 = -3.04319622991 -3.04331481221 -3.04331481221 Force two-norm initial, final = 0.0225177 2.73112e-08 Force max component initial, final = 0.0217669 2.21511e-08 Final line search alpha, max atom move = 1 2.21511e-08 Iterations, force evaluations = 589 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.144 | 14.144 | 14.144 | 0.0 | 97.86 Neigh | 0.0058789 | 0.0058789 | 0.0058789 | 0.0 | 0.04 Comm | 0.064571 | 0.064571 | 0.064571 | 0.0 | 0.45 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.01 Other | | 0.2373 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146859 ave 146859 max 146859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146859 Ave neighs/atom = 1266.03 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256110 -3.0448188 -3.0448188 -5.827301 0.9395745 -0.39068361 -18.030794 -3.0448188 0 256200 -3.0449704 -3.0449704 -0.82714491 -0.14287837 -1.3660496 -0.97250679 -3.0449704 0 256300 -3.0449748 -3.0449748 0.069548261 0.31317066 -0.29527236 0.19074648 -3.0449748 0 256400 -3.0449751 -3.0449751 0.061101411 0.015565379 0.076232636 0.091506217 -3.0449751 0 256500 -3.0449752 -3.0449752 0.0034673969 -0.0084678077 0.02130667 -0.0024366713 -3.0449752 0 256600 -3.0449752 -3.0449752 8.5481227e-05 -0.00075197477 0.00024664347 0.00076177499 -3.0449752 0 256700 -3.0449752 -3.0449752 -6.6587838e-06 0.00033371429 -0.00010684092 -0.00024684973 -3.0449752 0 256800 -3.0449752 -3.0449752 -7.4568331e-08 4.8048882e-06 -5.4343759e-05 4.9315166e-05 -3.0449752 0 256815 -3.0449752 -3.0449752 -4.13237e-07 -7.3860109e-06 -1.0981195e-06 7.2444194e-06 -3.0449752 0 Loop time of 16.0206 on 1 procs for 705 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04481883982 -3.04497520931 -3.04497520931 Force two-norm initial, final = 0.0255993 1.73849e-08 Force max component initial, final = 0.0247513 1.01334e-08 Final line search alpha, max atom move = 0.5 5.06671e-09 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.671 | 15.671 | 15.671 | 0.0 | 97.82 Neigh | 0.024595 | 0.024595 | 0.024595 | 0.0 | 0.15 Comm | 0.093139 | 0.093139 | 0.093139 | 0.0 | 0.58 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.01 Other | | 0.2307 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146817 ave 146817 max 146817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146817 Ave neighs/atom = 1265.66 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 : 256815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256815 -3.0466703 -3.0466703 -6.4972779 0.7127443 -0.35423091 -19.850347 -3.0466703 0 256900 -3.0468582 -3.0468582 0.35726254 0.76473706 0.36708129 -0.060030736 -3.0468582 0 257000 -3.0468614 -3.0468614 -0.2210076 -0.067530985 -0.27929027 -0.31620155 -3.0468614 0 257100 -3.0468626 -3.0468626 0.10375911 0.078609026 -0.14567147 0.37833977 -3.0468626 0 257200 -3.0468634 -3.0468634 0.22636616 0.17862187 0.2326715 0.2678051 -3.0468634 0 257300 -3.0468636 -3.0468636 0.0013552782 0.00069724545 0.00097860462 0.0023899847 -3.0468636 0 257400 -3.0468636 -3.0468636 0.00088165239 -0.0031798895 -0.0026206957 0.0084455423 -3.0468636 0 257500 -3.0468636 -3.0468636 -2.471179e-05 -3.8603426e-05 -3.9938436e-05 4.4064914e-06 -3.0468636 0 257600 -3.0468636 -3.0468636 1.8068361e-07 5.5134472e-07 -5.2028138e-08 4.2734233e-08 -3.0468636 0 257677 -3.0468636 -3.0468636 7.8523069e-09 1.423405e-08 3.8194587e-09 5.5034118e-09 -3.0468636 0 Loop time of 19.0547 on 1 procs for 862 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04667027134 -3.04686357515 -3.04686357515 Force two-norm initial, final = 0.028167 2.24068e-11 Force max component initial, final = 0.0272361 1.95182e-11 Final line search alpha, max atom move = 1 1.95182e-11 Iterations, force evaluations = 862 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.62 | 18.62 | 18.62 | 0.0 | 97.72 Neigh | 0.010146 | 0.010146 | 0.010146 | 0.0 | 0.05 Comm | 0.1313 | 0.1313 | 0.1313 | 0.0 | 0.69 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.01 Other | | 0.2923 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146903 ave 146903 max 146903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146903 Ave neighs/atom = 1266.41 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 : 257677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257677 -3.0487071 -3.0487071 -6.9657633 0.35130045 -0.23657743 -21.012013 -3.0487071 0 257700 -3.0489025 -3.0489025 -0.24764258 -0.16623526 0.55370195 -1.1303944 -3.0489025 0 257800 -3.048922 -3.048922 0.46949108 0.77594324 0.78826509 -0.15573508 -3.048922 0 257900 -3.0489269 -3.0489269 0.069752236 -0.054369389 -0.068928486 0.33255458 -3.0489269 0 258000 -3.0489281 -3.0489281 0.091252977 0.2447883 0.083159506 -0.054188876 -3.0489281 0 258100 -3.0489284 -3.0489284 0.00018781107 0.0046273529 -0.0041565298 9.2610084e-05 -3.0489284 0 258200 -3.0489284 -3.0489284 -0.0042369352 0.017304452 -0.021439815 -0.008575443 -3.0489284 0 258300 -3.0489284 -3.0489284 -0.00012600955 -5.4708557e-05 -0.00015441255 -0.00016890753 -3.0489284 0 258383 -3.0489284 -3.0489284 -1.7323521e-07 1.2544653e-05 -1.1159739e-05 -1.9046191e-06 -3.0489284 0 Loop time of 15.1656 on 1 procs for 706 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04870713404 -3.04892844181 -3.04892844181 Force two-norm initial, final = 0.0298094 1.15454e-07 Force max component initial, final = 0.028815 2.19076e-08 Final line search alpha, max atom move = 0.5 1.09538e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.83 | 14.83 | 14.83 | 0.0 | 97.79 Neigh | 0.0092967 | 0.0092967 | 0.0092967 | 0.0 | 0.06 Comm | 0.078072 | 0.078072 | 0.078072 | 0.0 | 0.51 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.01 Other | | 0.2469 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146992 ave 146992 max 146992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146992 Ave neighs/atom = 1267.17 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 : 258383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258383 -3.0508372 -3.0508372 -7.1215243 -0.19749322 -0.00044085947 -21.166639 -3.0508372 0 258400 -3.0510374 -3.0510374 -0.3749302 0.025021081 -0.64889577 -0.50091591 -3.0510374 0 258500 -3.0510626 -3.0510626 0.26952697 -0.35672296 0.19054036 0.97476352 -3.0510626 0 258600 -3.0510657 -3.0510657 0.16222221 0.18315547 0.19714997 0.1063612 -3.0510657 0 258700 -3.0510657 -3.0510657 0.031203229 0.043810258 -0.015149601 0.064949031 -3.0510657 0 258800 -3.0510658 -3.0510658 -0.022806431 -0.050850536 -0.054113615 0.036544858 -3.0510658 0 258900 -3.0510658 -3.0510658 -0.00065959177 -0.00049753251 2.9108066e-05 -0.0015103508 -3.0510658 0 259000 -3.0510658 -3.0510658 8.5422046e-06 1.9386458e-05 3.6454819e-06 2.5946744e-06 -3.0510658 0 259089 -3.0510658 -3.0510658 -3.1253938e-08 -7.8807886e-08 -3.1362853e-08 1.6408925e-08 -3.0510658 0 Loop time of 14.6442 on 1 procs for 706 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05083716576 -3.05106579899 -3.05106579899 Force two-norm initial, final = 0.0300365 7.94262e-09 Force max component initial, final = 0.0290113 1.7329e-09 Final line search alpha, max atom move = 0.5 8.66451e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.336 | 14.336 | 14.336 | 0.0 | 97.89 Neigh | 0.014021 | 0.014021 | 0.014021 | 0.0 | 0.10 Comm | 0.077776 | 0.077776 | 0.077776 | 0.0 | 0.53 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.01 Other | | 0.2154 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147189 ave 147189 max 147189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147189 Ave neighs/atom = 1268.87 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 : 259089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259089 -3.0528978 -3.0528978 -6.758736 -0.92630771 0.41327228 -19.763173 -3.0528978 0 259100 -3.0530607 -3.0530607 -0.52003854 -0.80187424 -0.78067287 0.022431496 -3.0530607 0 259200 -3.0531002 -3.0531002 0.0054888552 -0.010618825 0.030880349 -0.0037949582 -3.0531002 0 259300 -3.0531003 -3.0531003 -0.0037771559 -0.010426043 0.00034522593 -0.0012506506 -3.0531003 0 259400 -3.0531003 -3.0531003 2.6597409e-05 0.00014897488 -0.00012684367 5.7661017e-05 -3.0531003 0 259444 -3.0531003 -3.0531003 -1.9974791e-07 -1.307544e-06 2.369771e-06 -1.6614707e-06 -3.0531003 0 Loop time of 7.7346 on 1 procs for 355 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 = -3.05289781488 -3.05310028085 -3.05310028085 Force two-norm initial, final = 0.028095 1.28124e-07 Force max component initial, final = 0.0270732 3.12034e-08 Final line search alpha, max atom move = 0.5 1.56017e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5731 | 7.5731 | 7.5731 | 0.0 | 97.91 Neigh | 0.0134 | 0.0134 | 0.0134 | 0.0 | 0.17 Comm | 0.039529 | 0.039529 | 0.039529 | 0.0 | 0.51 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.01 Other | | 0.108 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147242 ave 147242 max 147242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147242 Ave neighs/atom = 1269.33 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 : 259444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259444 -3.0546484 -3.0546484 -5.6667252 -1.7893349 1.0483937 -16.259234 -3.0546484 0 259500 -3.0547824 -3.0547824 1.1125524 0.22884555 1.4256899 1.6831217 -3.0547824 0 259600 -3.0547882 -3.0547882 -0.1921024 -0.2578561 -0.19708158 -0.12136951 -3.0547882 0 259700 -3.0547885 -3.0547885 0.049968123 0.19054132 0.058481779 -0.099118729 -3.0547885 0 259800 -3.0547886 -3.0547886 0.044077527 0.043749571 0.038775549 0.049707463 -3.0547886 0 259900 -3.0547886 -3.0547886 -0.011622943 -0.01332365 -0.01465446 -0.006890719 -3.0547886 0 260000 -3.0547886 -3.0547886 0.0085348267 0.010627512 -0.0027531394 0.017730107 -3.0547886 0 260100 -3.0547886 -3.0547886 -0.0017199469 0.00152781 -0.0064111982 -0.00027645248 -3.0547886 0 260200 -3.0547886 -3.0547886 0.00013331049 0.00030896176 0.00016899483 -7.8025112e-05 -3.0547886 0 260300 -3.0547886 -3.0547886 3.1555307e-05 1.9227821e-05 3.4435475e-05 4.1002625e-05 -3.0547886 0 260393 -3.0547886 -3.0547886 2.6113847e-08 -2.7538507e-08 -1.6639207e-07 2.7227212e-07 -3.0547886 0 Loop time of 19.5491 on 1 procs for 949 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05464840637 -3.0547885994 -3.0547885994 Force two-norm initial, final = 0.0232882 4.39739e-10 Force max component initial, final = 0.0222623 3.72829e-10 Final line search alpha, max atom move = 1 3.72829e-10 Iterations, force evaluations = 949 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.162 | 19.162 | 19.162 | 0.0 | 98.02 Neigh | 0.0042241 | 0.0042241 | 0.0042241 | 0.0 | 0.02 Comm | 0.10236 | 0.10236 | 0.10236 | 0.0 | 0.52 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.01 Other | | 0.2793 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 260393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260393 -3.055813 -3.055813 -3.7468276 -2.6409256 1.8897984 -10.489356 -3.055813 0 260400 -3.0558564 -3.0558564 0.11833139 -0.54065822 0.0021097689 0.89354263 -3.0558564 0 260500 -3.0558741 -3.0558741 -0.69210894 -0.69340874 -0.84629008 -0.53662799 -3.0558741 0 260600 -3.0558766 -3.0558766 -0.1120632 -0.010479602 0.047700283 -0.37341029 -3.0558766 0 260700 -3.055877 -3.055877 0.015571795 0.13164526 0.014572625 -0.099502502 -3.055877 0 260800 -3.0558772 -3.0558772 -0.017997659 0.026118745 -0.10976952 0.029657797 -3.0558772 0 260900 -3.0558773 -3.0558773 -0.0020186599 -0.013662813 0.0049322234 0.0026746095 -3.0558773 0 261000 -3.0558773 -3.0558773 -7.8873214e-05 0.00057421082 -0.00044455925 -0.00036627121 -3.0558773 0 261097 -3.0558773 -3.0558773 -2.0188969e-05 -2.5300979e-05 -3.0517193e-05 -4.7487361e-06 -3.0558773 0 Loop time of 18.3951 on 1 procs for 704 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 = -3.05581304677 -3.05587726021 -3.05587726021 Force two-norm initial, final = 0.0156239 1.02339e-07 Force max component initial, final = 0.0143566 4.17548e-08 Final line search alpha, max atom move = 0.5 2.08774e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.067 | 18.067 | 18.067 | 0.0 | 98.22 Neigh | 0.0050237 | 0.0050237 | 0.0050237 | 0.0 | 0.03 Comm | 0.094 | 0.094 | 0.094 | 0.0 | 0.51 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.01 Other | | 0.2276 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147198 ave 147198 max 147198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147198 Ave neighs/atom = 1268.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261097 -3.0561953 -3.0561953 -1.2178655 -3.3081763 2.7990006 -3.1444209 -3.0561953 0 261100 -3.0561979 -3.0561979 0.49747032 6.0219289 -0.98225601 -3.5472619 -3.0561979 0 261200 -3.05621 -3.05621 -0.020836031 -0.39224815 -0.055058255 0.38479831 -3.05621 0 261300 -3.0562105 -3.0562105 0.045896657 0.044176683 0.1062529 -0.01273961 -3.0562105 0 261400 -3.0562107 -3.0562107 0.019232063 0.016316759 -0.0033616046 0.044741035 -3.0562107 0 261500 -3.0562108 -3.0562108 0.011229155 0.0001887822 0.0020585963 0.031440087 -3.0562108 0 261600 -3.0562108 -3.0562108 0.0013450694 -0.00081631069 0.00051604989 0.0043354691 -3.0562108 0 261700 -3.0562108 -3.0562108 7.4413602e-05 -1.6687523e-05 -5.8091731e-05 0.00029802006 -3.0562108 0 261800 -3.0562108 -3.0562108 -6.8863023e-07 -1.0562997e-06 -8.6930742e-07 -1.4028356e-07 -3.0562108 0 261816 -3.0562108 -3.0562108 -1.1201079e-06 -6.0188194e-06 3.0876068e-06 -4.2911111e-07 -3.0562108 0 Loop time of 21.0192 on 1 procs for 719 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 = -3.05619533852 -3.05621075356 -3.05621075356 Force two-norm initial, final = 0.00762226 1.08906e-08 Force max component initial, final = 0.00452674 8.23616e-09 Final line search alpha, max atom move = 0.5 4.11808e-09 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.636 | 20.636 | 20.636 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11025 | 0.11025 | 0.11025 | 0.0 | 0.52 Output | 0.012604 | 0.012604 | 0.012604 | 0.0 | 0.06 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.00 Other | | 0.2597 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147290 ave 147290 max 147290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147290 Ave neighs/atom = 1269.74 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 : 261816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261816 -3.0557989 -3.0557989 1.4092405 -3.6681613 3.5633702 4.3325124 -3.0557989 0 261900 -3.0558154 -3.0558154 0.023889284 -0.056032687 0.018104053 0.10959649 -3.0558154 0 262000 -3.0558155 -3.0558155 -0.042625201 -0.021248245 -0.002337676 -0.10428968 -3.0558155 0 262100 -3.0558155 -3.0558155 -0.0037797326 -0.0043209847 -0.0044662908 -0.0025519221 -3.0558155 0 262200 -3.0558155 -3.0558155 0.001199812 0.0041423044 0.0032773773 -0.0038202457 -3.0558155 0 262300 -3.0558155 -3.0558155 2.6191847e-06 -9.6427625e-06 -1.9211724e-05 3.6712041e-05 -3.0558155 0 262400 -3.0558155 -3.0558155 -8.9943129e-07 2.955237e-06 4.8520322e-06 -1.0505563e-05 -3.0558155 0 262483 -3.0558155 -3.0558155 2.8624207e-06 4.1782534e-06 3.0063599e-06 1.4026489e-06 -3.0558155 0 Loop time of 18.0958 on 1 procs for 667 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 = -3.05579892381 -3.05581553896 -3.05581553896 Force two-norm initial, final = 0.00944904 7.332e-09 Force max component initial, final = 0.00592793 5.71836e-09 Final line search alpha, max atom move = 1 5.71836e-09 Iterations, force evaluations = 667 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.697 | 17.697 | 17.697 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10415 | 0.10415 | 0.10415 | 0.0 | 0.58 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.00 Other | | 0.2933 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147338 ave 147338 max 147338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147338 Ave neighs/atom = 1270.16 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 : 262483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262483 -3.0548292 -3.0548292 3.4907113 -3.704519 3.9689267 10.207726 -3.0548292 0 262500 -3.0548737 -3.0548737 0.1058352 -0.045451632 0.0093856584 0.35357158 -3.0548737 0 262600 -3.0548788 -3.0548788 -0.0717839 -0.14404361 -0.23880121 0.16749312 -3.0548788 0 262700 -3.0548792 -3.0548792 0.031446283 0.014899938 0.00096431315 0.078474598 -3.0548792 0 262800 -3.0548793 -3.0548793 0.10585914 0.10779399 0.10776195 0.10202146 -3.0548793 0 262900 -3.0548793 -3.0548793 0.0018433748 0.0023803964 0.0053431574 -0.0021934293 -3.0548793 0 263000 -3.0548793 -3.0548793 -0.0011686099 -0.00024943949 0.0017474514 -0.0050038415 -3.0548793 0 263100 -3.0548793 -3.0548793 -0.00018080583 -0.00022085702 -0.00010516171 -0.00021639876 -3.0548793 0 263200 -3.0548793 -3.0548793 -4.6575449e-06 -7.9918854e-06 3.3468448e-06 -9.3275942e-06 -3.0548793 0 263300 -3.0548793 -3.0548793 -2.1446314e-07 -2.2548527e-07 -3.500453e-08 -3.8289963e-07 -3.0548793 0 263400 -3.0548793 -3.0548793 -1.6546771e-07 -1.2743384e-07 -1.2665068e-07 -2.4231861e-07 -3.0548793 0 263500 -3.0548793 -3.0548793 -3.5372989e-09 -3.9316615e-10 -5.1907679e-09 -5.0279627e-09 -3.0548793 0 263508 -3.0548793 -3.0548793 -4.3604617e-10 -3.1278144e-10 -1.1102439e-09 1.1488681e-10 -3.0548793 0 Loop time of 31.3971 on 1 procs for 1025 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0548292314 -3.05487928218 -3.05487928218 Force two-norm initial, final = 0.0163323 1.69398e-12 Force max component initial, final = 0.0139678 1.51931e-12 Final line search alpha, max atom move = 1 1.51931e-12 Iterations, force evaluations = 1025 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.735 | 30.735 | 30.735 | 0.0 | 97.89 Neigh | 0.011292 | 0.011292 | 0.011292 | 0.0 | 0.04 Comm | 0.18541 | 0.18541 | 0.18541 | 0.0 | 0.59 Output | 0.02498 | 0.02498 | 0.02498 | 0.0 | 0.08 Modify | 0.0015006 | 0.0015006 | 0.0015006 | 0.0 | 0.00 Other | | 0.439 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147322 ave 147322 max 147322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147322 Ave neighs/atom = 1270.02 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 : 263508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263508 -3.0536953 -3.0536953 4.3320354 0.87085642 -0.053507824 12.178758 -3.0536953 0 263600 -3.0537602 -3.0537602 0.11110464 0.31311738 0.056074212 -0.035877662 -3.0537602 0 263700 -3.0537603 -3.0537603 0.018641537 0.026351055 0.0093186422 0.020254914 -3.0537603 0 263800 -3.0537603 -3.0537603 0.00012125001 0.0007039412 0.00033180437 -0.00067199552 -3.0537603 0 263863 -3.0537603 -3.0537603 -5.7415571e-08 -9.3601805e-06 1.1238019e-05 -2.0500851e-06 -3.0537603 0 Loop time of 10.4625 on 1 procs for 355 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05369529863 -3.05376026303 -3.05376026303 Force two-norm initial, final = 0.0173506 8.70089e-08 Force max component initial, final = 0.0166683 2.27671e-08 Final line search alpha, max atom move = 0.5 1.13835e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.268 | 10.268 | 10.268 | 0.0 | 98.14 Neigh | 0.015208 | 0.015208 | 0.015208 | 0.0 | 0.15 Comm | 0.039821 | 0.039821 | 0.039821 | 0.0 | 0.38 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Other | | 0.1386 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147302 ave 147302 max 147302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147302 Ave neighs/atom = 1269.84 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 : 263863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263863 -3.0523205 -3.0523205 5.1840652 -3.0884579 3.4688752 15.171778 -3.0523205 0 263900 -3.0524143 -3.0524143 0.41541701 -0.46880594 -1.8174707 3.5325277 -3.0524143 0 264000 -3.0524184 -3.0524184 -0.022296087 0.077923208 -0.062629334 -0.082182136 -3.0524184 0 264100 -3.0524184 -3.0524184 -8.9096699e-05 0.0022447 0.0021167789 -0.004628769 -3.0524184 0 264200 -3.0524184 -3.0524184 -5.6454818e-05 -9.413113e-05 5.9263807e-05 -0.00013449713 -3.0524184 0 264300 -3.0524184 -3.0524184 1.6635727e-06 -1.0634934e-05 1.9813267e-05 -4.187615e-06 -3.0524184 0 264356 -3.0524184 -3.0524184 3.1227125e-07 -9.4088849e-07 8.3036364e-07 1.0473386e-06 -3.0524184 0 Loop time of 13.584 on 1 procs for 493 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05232050343 -3.0524183915 -3.0524183915 Force two-norm initial, final = 0.0224729 3.27473e-09 Force max component initial, final = 0.02077 1.43371e-09 Final line search alpha, max atom move = 1 1.43371e-09 Iterations, force evaluations = 493 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.34 | 13.34 | 13.34 | 0.0 | 98.20 Neigh | 0.019865 | 0.019865 | 0.019865 | 0.0 | 0.15 Comm | 0.053222 | 0.053222 | 0.053222 | 0.0 | 0.39 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.00 Other | | 0.1703 | | | 1.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147202 ave 147202 max 147202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147202 Ave neighs/atom = 1268.98 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 : 264356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264356 -3.050957 -3.050957 5.3361775 -2.7790837 3.1681213 15.619495 -3.050957 0 264400 -3.0510553 -3.0510553 0.091306271 0.01107314 0.1575292 0.10531648 -3.0510553 0 264500 -3.0510584 -3.0510584 -0.021167151 0.020291343 -0.038215452 -0.045577343 -3.0510584 0 264600 -3.0510584 -3.0510584 -0.0037521684 0.00080317294 -0.0064695644 -0.0055901139 -3.0510584 0 264700 -3.0510584 -3.0510584 -4.6641733e-05 -1.5309244e-05 -6.8084837e-05 -5.6531119e-05 -3.0510584 0 264709 -3.0510584 -3.0510584 -3.6572028e-06 -2.2149961e-06 -2.849484e-06 -5.9071284e-06 -3.0510584 0 Loop time of 9.30182 on 1 procs for 353 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05095699978 -3.05105838197 -3.05105838197 Force two-norm initial, final = 0.0229183 1.24621e-08 Force max component initial, final = 0.0213896 8.08891e-09 Final line search alpha, max atom move = 0.5 4.04446e-09 Iterations, force evaluations = 353 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0955 | 9.0955 | 9.0955 | 0.0 | 97.78 Neigh | 0.041587 | 0.041587 | 0.041587 | 0.0 | 0.45 Comm | 0.039423 | 0.039423 | 0.039423 | 0.0 | 0.42 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Other | | 0.1247 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147110 ave 147110 max 147110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147110 Ave neighs/atom = 1268.19 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264709 -3.0497233 -3.0497233 4.9057602 -2.4210899 2.7012586 14.437112 -3.0497233 0 264800 -3.0498097 -3.0498097 -0.31085296 -0.33296011 -0.29766726 -0.3019315 -3.0498097 0 264900 -3.0498098 -3.0498098 0.011027632 0.02729308 0.019362398 -0.013572583 -3.0498098 0 265000 -3.0498099 -3.0498099 0.00054247873 -0.00071104357 -8.7799095e-05 0.0024262789 -3.0498099 0 265100 -3.0498099 -3.0498099 0.00049578235 -0.00011699631 0.0014629027 0.00014144063 -3.0498099 0 265200 -3.0498099 -3.0498099 -0.00014553439 0.0003977969 -0.00073172893 -0.00010267114 -3.0498099 0 265300 -3.0498099 -3.0498099 -0.00031062675 -0.00067210299 -0.00038912097 0.00012934371 -3.0498099 0 265400 -3.0498099 -3.0498099 3.4167909e-05 0.00010501308 0.00015615456 -0.00015866392 -3.0498099 0 265413 -3.0498099 -3.0498099 -8.0211053e-05 -2.7520783e-05 -5.3008871e-05 -0.00016010351 -3.0498099 0 Loop time of 21.6143 on 1 procs for 704 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04972326135 -3.04980985694 -3.04980985694 Force two-norm initial, final = 0.0210947 2.62447e-07 Force max component initial, final = 0.0197769 2.19312e-07 Final line search alpha, max atom move = 0.5 1.09656e-07 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.178 | 21.178 | 21.178 | 0.0 | 97.98 Neigh | 0.010148 | 0.010148 | 0.010148 | 0.0 | 0.05 Comm | 0.090896 | 0.090896 | 0.090896 | 0.0 | 0.42 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.00 Other | | 0.3338 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147050 ave 147050 max 147050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147050 Ave neighs/atom = 1267.67 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 : 265413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265413 -3.0486838 -3.0486838 4.1944421 -1.9781197 2.194342 12.367104 -3.0486838 0 265500 -3.0487475 -3.0487475 -0.0033426411 0.0080381733 -0.0053384137 -0.012727683 -3.0487475 0 265600 -3.0487476 -3.0487476 -0.0049021052 -0.0058815618 -0.0067681393 -0.0020566146 -3.0487476 0 265700 -3.0487476 -3.0487476 5.2122963e-05 0.00014691591 -0.0005524103 0.00056186328 -3.0487476 0 265768 -3.0487476 -3.0487476 6.8980667e-08 -1.0444307e-06 1.5589551e-06 -3.0758238e-07 -3.0487476 0 Loop time of 11.0507 on 1 procs for 355 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04868376785 -3.04874756411 -3.04874756411 Force two-norm initial, final = 0.01802 1.94273e-08 Force max component initial, final = 0.0169466 4.4581e-09 Final line search alpha, max atom move = 0.5 2.22905e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.854 | 10.854 | 10.854 | 0.0 | 98.22 Neigh | 0.0092716 | 0.0092716 | 0.0092716 | 0.0 | 0.08 Comm | 0.040543 | 0.040543 | 0.040543 | 0.0 | 0.37 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.01627 | 0.01627 | 0.01627 | 0.0 | 0.15 Other | | 0.1301 | | | 1.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147206 ave 147206 max 147206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147206 Ave neighs/atom = 1269.02 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 : 265768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265768 -3.04787 -3.04787 3.3007969 -1.5218109 1.6617111 9.7624904 -3.04787 0 265800 -3.0479075 -3.0479075 0.30203222 0.062511237 0.31098306 0.53260236 -3.0479075 0 265900 -3.0479103 -3.0479103 -0.055969723 -0.31392474 -0.029682963 0.17569853 -3.0479103 0 266000 -3.0479104 -3.0479104 -0.039401718 -0.045205229 0.042458259 -0.11545818 -3.0479104 0 266100 -3.0479104 -3.0479104 0.02650193 0.023414913 0.037898513 0.018192366 -3.0479104 0 266200 -3.0479104 -3.0479104 0.011361323 0.019144245 0.0077865768 0.0071531467 -3.0479104 0 266300 -3.0479104 -3.0479104 0.0054862169 0.0028011818 0.0028198005 0.010837668 -3.0479104 0 266400 -3.0479104 -3.0479104 0.00015153224 -0.0049273552 -0.0016570609 0.0070390128 -3.0479104 0 266500 -3.0479104 -3.0479104 -0.00017012931 -0.00021407372 0.00032157133 -0.00061788554 -3.0479104 0 266600 -3.0479104 -3.0479104 1.6422829e-05 4.2371263e-05 3.8198861e-05 -3.1301636e-05 -3.0479104 0 266700 -3.0479104 -3.0479104 4.7362014e-05 6.5365292e-05 3.950835e-05 3.7212399e-05 -3.0479104 0 266800 -3.0479104 -3.0479104 8.8336382e-06 1.3412318e-06 1.1320611e-05 1.3839072e-05 -3.0479104 0 266826 -3.0479104 -3.0479104 -1.8165799e-08 -3.3330542e-08 -7.6836409e-09 -1.3483215e-08 -3.0479104 0 Loop time of 40.2921 on 1 procs for 1058 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04787000674 -3.04791043543 -3.04791043543 Force two-norm initial, final = 0.0142038 9.80723e-10 Force max component initial, final = 0.0133811 2.12332e-10 Final line search alpha, max atom move = 0.5 1.06166e-10 Iterations, force evaluations = 1058 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.382 | 39.382 | 39.382 | 0.0 | 97.74 Neigh | 0.0096698 | 0.0096698 | 0.0096698 | 0.0 | 0.02 Comm | 0.27568 | 0.27568 | 0.27568 | 0.0 | 0.68 Output | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.00 Modify | 0.0019798 | 0.0019798 | 0.0019798 | 0.0 | 0.00 Other | | 0.6224 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 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 : 266826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266826 -3.0472952 -3.0472952 2.3241757 -1.0697164 1.1425831 6.8996602 -3.0472952 0 266900 -3.0473155 -3.0473155 0.13704517 -0.32734392 0.11961808 0.61886133 -3.0473155 0 267000 -3.0473162 -3.0473162 0.12270383 0.0944364 0.13749548 0.13617961 -3.0473162 0 267100 -3.0473162 -3.0473162 0.01913197 0.060775682 0.014613853 -0.017993625 -3.0473162 0 267200 -3.0473162 -3.0473162 0.0030349539 -0.0037677742 0.0059941722 0.0068784636 -3.0473162 0 267300 -3.0473162 -3.0473162 0.00066291002 0.0032316845 0.0035075603 -0.0047505147 -3.0473162 0 267400 -3.0473162 -3.0473162 6.3576134e-05 2.1861186e-05 1.7762697e-05 0.00015110452 -3.0473162 0 267500 -3.0473162 -3.0473162 -3.3039343e-06 -3.0627919e-06 -3.2471711e-06 -3.6018399e-06 -3.0473162 0 267531 -3.0473162 -3.0473162 3.4706594e-08 4.8019172e-07 -2.4392423e-06 2.0631704e-06 -3.0473162 0 Loop time of 21.0728 on 1 procs for 705 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 = -3.04729518054 -3.04731622874 -3.04731622874 Force two-norm initial, final = 0.01004 4.74775e-09 Force max component initial, final = 0.00945921 3.3446e-09 Final line search alpha, max atom move = 0.5 1.6723e-09 Iterations, force evaluations = 705 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.534 | 20.534 | 20.534 | 0.0 | 97.44 Neigh | 0.004993 | 0.004993 | 0.004993 | 0.0 | 0.02 Comm | 0.16044 | 0.16044 | 0.16044 | 0.0 | 0.76 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.0016365 | 0.0016365 | 0.0016365 | 0.0 | 0.01 Other | | 0.371 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146999 ave 146999 max 146999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146999 Ave neighs/atom = 1267.23 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 : 267531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267531 -3.0469644 -3.0469644 1.3424183 -0.60327946 0.65466774 3.9758665 -3.0469644 0 267600 -3.0469722 -3.0469722 -0.039970929 -0.046992801 -0.036862287 -0.0360577 -3.0469722 0 267700 -3.0469723 -3.0469723 -0.021838753 -0.072041515 -0.020394749 0.026920005 -3.0469723 0 267800 -3.0469723 -3.0469723 0.0054552688 0.0053502182 0.0021404316 0.0088751567 -3.0469723 0 267900 -3.0469723 -3.0469723 0.00084549097 0.00044015611 0.00054240002 0.0015539168 -3.0469723 0 268000 -3.0469723 -3.0469723 -0.00037357527 -0.00042455544 -0.00041718798 -0.0002789824 -3.0469723 0 268060 -3.0469723 -3.0469723 -2.259297e-05 -4.6190212e-05 -4.0546963e-05 1.8958266e-05 -3.0469723 0 Loop time of 18.4442 on 1 procs for 529 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04696444571 -3.04697228915 -3.04697228915 Force two-norm initial, final = 0.00580249 9.90674e-08 Force max component initial, final = 0.00545165 6.33421e-08 Final line search alpha, max atom move = 1 6.33421e-08 Iterations, force evaluations = 529 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.951 | 17.951 | 17.951 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13766 | 0.13766 | 0.13766 | 0.0 | 0.75 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 0.01 Other | | 0.354 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146987 ave 146987 max 146987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146987 Ave neighs/atom = 1267.13 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 : 268060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268060 -3.0468795 -3.0468795 0.36525608 -0.14789933 0.17528128 1.0683863 -3.0468795 0 268100 -3.0468809 -3.0468809 -0.1183042 -0.17800132 -0.064011508 -0.11289978 -3.0468809 0 268200 -3.0468811 -3.0468811 0.0092688196 -0.021794328 -0.006400838 0.056001625 -3.0468811 0 268300 -3.0468811 -3.0468811 0.020938178 0.042137284 -0.000234942 0.020912193 -3.0468811 0 268400 -3.0468811 -3.0468811 -0.010563389 0.00016861779 -0.025883272 -0.0059755131 -3.0468811 0 268500 -3.0468811 -3.0468811 -0.0035133755 -0.0079506594 0.001768718 -0.0043581852 -3.0468811 0 268600 -3.0468811 -3.0468811 0.00069865953 5.8917557e-05 0.0016770191 0.00036004189 -3.0468811 0 268700 -3.0468811 -3.0468811 5.0137856e-06 -7.9732845e-05 -2.1424863e-05 0.00011619907 -3.0468811 0 268800 -3.0468811 -3.0468811 5.0439837e-06 5.1567374e-06 5.504845e-06 4.4703687e-06 -3.0468811 0 268824 -3.0468811 -3.0468811 -3.5768038e-06 -4.0363975e-06 -3.83228e-06 -2.861734e-06 -3.0468811 0 Loop time of 23.2086 on 1 procs for 764 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04687950024 -3.04688111966 -3.04688111966 Force two-norm initial, final = 0.00165688 8.9303e-09 Force max component initial, final = 0.00146509 5.53532e-09 Final line search alpha, max atom move = 1 5.53532e-09 Iterations, force evaluations = 764 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.486 | 22.486 | 22.486 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23456 | 0.23456 | 0.23456 | 0.0 | 1.01 Output | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.00 Modify | 0.0021677 | 0.0021677 | 0.0021677 | 0.0 | 0.01 Other | | 0.4854 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146974 ave 146974 max 146974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146974 Ave neighs/atom = 1267.02 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 : 268824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268824 -3.0470405 -3.0470405 -0.59309448 0.29458734 -0.2808951 -1.7929757 -3.0470405 0 268900 -3.047043 -3.047043 0.013370959 0.14848101 0.087497852 -0.19586598 -3.047043 0 269000 -3.0470431 -3.0470431 -0.019015786 0.028905288 0.028500302 -0.11445295 -3.0470431 0 269100 -3.0470431 -3.0470431 -0.041694656 -0.02334499 -0.019839231 -0.081899746 -3.0470431 0 269176 -3.0470431 -3.0470431 -2.3908203e-05 6.7841693e-05 5.2943007e-05 -0.00019250931 -3.0470431 0 Loop time of 11.587 on 1 procs for 352 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04704054533 -3.04704311202 -3.04704311202 Force two-norm initial, final = 0.00266785 5.92514e-07 Force max component initial, final = 0.00245879 2.63998e-07 Final line search alpha, max atom move = 0.5 1.31999e-07 Iterations, force evaluations = 352 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.215 | 11.215 | 11.215 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11746 | 0.11746 | 0.11746 | 0.0 | 1.01 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.016788 | 0.016788 | 0.016788 | 0.0 | 0.14 Other | | 0.2376 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146935 ave 146935 max 146935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146935 Ave neighs/atom = 1266.68 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 : 269176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269176 -3.047447 -3.047447 -1.5320832 0.71109168 -0.73310323 -4.5742381 -3.047447 0 269200 -3.0474569 -3.0474569 -0.0028735375 0.14591792 -0.050186231 -0.10435231 -3.0474569 0 269300 -3.0474574 -3.0474574 0.11525712 0.12834024 0.14435071 0.073080407 -3.0474574 0 269400 -3.0474574 -3.0474574 -0.014426145 -0.037697809 -0.026437123 0.020856498 -3.0474574 0 269500 -3.0474574 -3.0474574 -0.0079039356 0.0036488131 0.0094611308 -0.036821751 -3.0474574 0 269600 -3.0474574 -3.0474574 0.013980012 0.0084217537 0.018623832 0.014894452 -3.0474574 0 269700 -3.0474574 -3.0474574 -0.0035254475 -0.0051422428 -0.0020782309 -0.0033558688 -3.0474574 0 269800 -3.0474574 -3.0474574 0.0013445482 -0.00013006821 0.0028612107 0.0013025022 -3.0474574 0 269880 -3.0474574 -3.0474574 -5.5469894e-06 -5.4536671e-05 3.0607695e-05 7.2880077e-06 -3.0474574 0 Loop time of 21.6769 on 1 procs for 704 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0474469972 -3.04745743868 -3.04745743868 Force two-norm initial, final = 0.00666046 2.49131e-07 Force max component initial, final = 0.0062726 7.47759e-08 Final line search alpha, max atom move = 0.5 3.7388e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.048 | 21.048 | 21.048 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2264 | 0.2264 | 0.2264 | 0.0 | 1.04 Output | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.00 Modify | 0.0020425 | 0.0020425 | 0.0020425 | 0.0 | 0.01 Other | | 0.4 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146962 ave 146962 max 146962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146962 Ave neighs/atom = 1266.91 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 : 269880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269880 -3.0480964 -3.0480964 -2.4183617 1.1197469 -1.1856234 -7.1892087 -3.0480964 0 269900 -3.0481179 -3.0481179 -0.22043143 -0.090869443 -0.51526564 -0.05515921 -3.0481179 0 270000 -3.048121 -3.048121 -0.0041316387 -0.0054105904 0.0099874959 -0.016971822 -3.048121 0 270100 -3.048121 -3.048121 -0.0014816876 0.0087605467 -0.0047098356 -0.0084957737 -3.048121 0 270200 -3.048121 -3.048121 0.00060859528 0.0028131456 0.0003642067 -0.0013515664 -3.048121 0 270235 -3.048121 -3.048121 -1.6077993e-07 -5.5422756e-07 7.641629e-07 -6.9227513e-07 -3.048121 0 Loop time of 10.9712 on 1 procs for 355 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 = -3.04809639446 -3.04812099015 -3.04812099015 Force two-norm initial, final = 0.0104537 1.96377e-07 Force max component initial, final = 0.00985738 4.29454e-08 Final line search alpha, max atom move = 0.5 2.14727e-08 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.561 | 10.561 | 10.561 | 0.0 | 96.26 Neigh | 0.022248 | 0.022248 | 0.022248 | 0.0 | 0.20 Comm | 0.15363 | 0.15363 | 0.15363 | 0.0 | 1.40 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.01 Other | | 0.2329 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147178 ave 147178 max 147178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147178 Ave neighs/atom = 1268.78 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 : 270235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270235 -3.0489801 -3.0489801 -3.2375079 1.4995979 -1.6169614 -9.5951601 -3.0489801 0 270300 -3.0490215 -3.0490215 -0.59881286 -0.37192362 -0.3436093 -1.0809057 -3.0490215 0 270400 -3.0490237 -3.0490237 -0.075300294 -0.21971378 -0.0097920496 0.0036049513 -3.0490237 0 270500 -3.0490238 -3.0490238 -0.0010456375 0.058044966 -0.037001368 -0.024180511 -3.0490238 0 270600 -3.0490238 -3.0490238 0.011942106 0.0021875289 0.019015089 0.014623701 -3.0490238 0 270700 -3.0490239 -3.0490239 0.0021022371 0.00071476495 -0.00067435883 0.0062663053 -3.0490239 0 270800 -3.0490239 -3.0490239 5.4502557e-05 0.00023441156 -0.00035277103 0.00028186715 -3.0490239 0 270900 -3.0490239 -3.0490239 6.2185426e-05 0.00047628812 -0.00019956058 -9.0171254e-05 -3.0490239 0 270942 -3.0490239 -3.0490239 -2.5031634e-07 -3.9677441e-07 -1.8040746e-06 1.4498999e-06 -3.0490239 0 Loop time of 24.922 on 1 procs for 707 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04898013826 -3.04902385279 -3.04902385279 Force two-norm initial, final = 0.0139524 7.10985e-08 Force max component initial, final = 0.013154 2.11403e-08 Final line search alpha, max atom move = 0.5 1.05701e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.123 | 24.123 | 24.123 | 0.0 | 96.79 Neigh | 0.0059822 | 0.0059822 | 0.0059822 | 0.0 | 0.02 Comm | 0.26006 | 0.26006 | 0.26006 | 0.0 | 1.04 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.00 Modify | 0.0020874 | 0.0020874 | 0.0020874 | 0.0 | 0.01 Other | | 0.5305 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147230 ave 147230 max 147230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147230 Ave neighs/atom = 1269.22 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270942 -3.0500784 -3.0500784 -3.9414729 1.8668474 -2.047463 -11.643803 -3.0500784 0 271000 -3.0501404 -3.0501404 0.041305181 -0.053624416 0.36906325 -0.19152329 -3.0501404 0 271100 -3.050143 -3.050143 0.039594802 -0.068625453 0.051400173 0.13600969 -3.050143 0 271200 -3.0501434 -3.0501434 0.069440726 0.13751081 0.073013105 -0.0022017349 -3.0501434 0 271300 -3.0501435 -3.0501435 -0.025241746 -0.085960838 0.029455149 -0.01921955 -3.0501435 0 271400 -3.0501435 -3.0501435 -0.0051211922 -0.0075725348 -0.0020526936 -0.0057383481 -3.0501435 0 271500 -3.0501435 -3.0501435 -0.0011877119 -0.0027000407 -8.9600629e-05 -0.0007734945 -3.0501435 0 271600 -3.0501435 -3.0501435 -7.0216841e-05 -0.00018914819 3.8634445e-05 -6.0136778e-05 -3.0501435 0 271648 -3.0501435 -3.0501435 -8.4509017e-09 1.0423423e-06 2.7449231e-09 -1.0704399e-06 -3.0501435 0 Loop time of 22.2033 on 1 procs for 706 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05007842945 -3.05014354448 -3.05014354448 Force two-norm initial, final = 0.0169583 9.01985e-08 Force max component initial, final = 0.0159587 1.82536e-08 Final line search alpha, max atom move = 0.5 9.12679e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.492 | 21.492 | 21.492 | 0.0 | 96.80 Neigh | 0.01205 | 0.01205 | 0.01205 | 0.0 | 0.05 Comm | 0.18001 | 0.18001 | 0.18001 | 0.0 | 0.81 Output | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.00 Modify | 0.002182 | 0.002182 | 0.002182 | 0.0 | 0.01 Other | | 0.5161 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 271648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271648 -3.0513488 -3.0513488 -4.4825473 2.1820693 -2.4658721 -13.163839 -3.0513488 0 271700 -3.0514306 -3.0514306 -0.45105187 -0.49977142 -0.6236987 -0.2296855 -3.0514306 0 271800 -3.0514328 -3.0514328 -0.066722445 -0.053957578 -0.045553819 -0.10065594 -3.0514328 0 271900 -3.051433 -3.051433 -0.050994246 -0.1169249 -0.052928905 0.016871071 -3.051433 0 272000 -3.0514331 -3.0514331 -0.0033471065 0.0026163057 -0.014585842 0.0019282164 -3.0514331 0 272100 -3.0514331 -3.0514331 -0.0025345162 -0.0099384958 -0.0015789079 0.0039138552 -3.0514331 0 272200 -3.0514331 -3.0514331 -0.0014057407 -0.00093263155 -0.0018254764 -0.001459114 -3.0514331 0 272300 -3.0514331 -3.0514331 -7.8731123e-05 -0.00053300142 0.00053562325 -0.0002388152 -3.0514331 0 272354 -3.0514331 -3.0514331 -1.2429256e-07 -6.4389722e-07 -5.0417956e-08 3.2143749e-07 -3.0514331 0 Loop time of 26.7111 on 1 procs for 706 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0513488443 -3.05143309634 -3.05143309634 Force two-norm initial, final = 0.0192213 8.22321e-08 Force max component initial, final = 0.0180369 1.82581e-08 Final line search alpha, max atom move = 0.5 9.12907e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.85 | 25.85 | 25.85 | 0.0 | 96.78 Neigh | 0.011405 | 0.011405 | 0.011405 | 0.0 | 0.04 Comm | 0.26849 | 0.26849 | 0.26849 | 0.0 | 1.01 Output | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.00 Modify | 0.0022907 | 0.0022907 | 0.0022907 | 0.0 | 0.01 Other | | 0.578 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 272354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272354 -3.052711 -3.052711 -4.6830963 2.4930302 -2.8006025 -13.741716 -3.052711 0 272400 -3.0528001 -3.0528001 -0.1121059 -0.69597242 -0.24938788 0.6090426 -3.0528001 0 272500 -3.0528046 -3.0528046 -0.048491035 0.12516816 -0.23302454 -0.037616733 -3.0528046 0 272600 -3.0528046 -3.0528046 -0.0015216428 -0.0019600742 0.0038082305 -0.0064130846 -3.0528046 0 272700 -3.0528046 -3.0528046 0.0006504347 0.00016307167 0.0013659724 0.00042225998 -3.0528046 0 272800 -3.0528046 -3.0528046 -0.00020504724 -0.00061340185 4.7357002e-05 -4.9096865e-05 -3.0528046 0 272900 -3.0528046 -3.0528046 -3.6869138e-05 -0.00031902324 0.00012455308 8.3862744e-05 -3.0528046 0 273000 -3.0528046 -3.0528046 2.1706206e-06 -1.1557902e-05 9.6942261e-06 8.3755373e-06 -3.0528046 0 273100 -3.0528046 -3.0528046 -5.7933477e-07 -1.3458619e-05 2.2327223e-05 -1.0606608e-05 -3.0528046 0 273163 -3.0528046 -3.0528046 1.6313898e-08 9.8841773e-07 -1.0675558e-06 1.280798e-07 -3.0528046 0 Loop time of 35.172 on 1 procs for 809 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05271099605 -3.05280462002 -3.05280462002 Force two-norm initial, final = 0.0201757 2.01342e-09 Force max component initial, final = 0.0188227 1.46192e-09 Final line search alpha, max atom move = 1 1.46192e-09 Iterations, force evaluations = 809 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.092 | 34.092 | 34.092 | 0.0 | 96.93 Neigh | 0.025382 | 0.025382 | 0.025382 | 0.0 | 0.07 Comm | 0.39161 | 0.39161 | 0.39161 | 0.0 | 1.11 Output | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.00 Modify | 0.0029709 | 0.0029709 | 0.0029709 | 0.0 | 0.01 Other | | 0.6598 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147242 ave 147242 max 147242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147242 Ave neighs/atom = 1269.33 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 : 273163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273163 -3.0540256 -3.0540256 -4.4179437 2.7545108 -3.0524069 -12.955935 -3.0540256 0 273200 -3.0541 -3.0541 0.040269168 1.1908856 -0.79466455 -0.2754135 -3.0541 0 273300 -3.0541086 -3.0541086 0.25650323 -0.10184814 0.68302126 0.18833659 -3.0541086 0 273400 -3.0541102 -3.0541102 0.13406224 0.095297934 0.09417898 0.21270981 -3.0541102 0 273500 -3.0541104 -3.0541104 0.010153257 0.072801342 -0.054827451 0.01248588 -3.0541104 0 273600 -3.0541104 -3.0541104 0.0048410488 0.001201993 0.0059857733 0.00733538 -3.0541104 0 273700 -3.0541104 -3.0541104 -0.00017739504 9.3098727e-05 -0.0020340649 0.001408781 -3.0541104 0 273730 -3.0541104 -3.0541104 -0.00040659235 -0.0013351921 -0.00043689469 0.00055230977 -3.0541104 0 Loop time of 17.7753 on 1 procs for 567 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05402555982 -3.0541104035 -3.0541104035 Force two-norm initial, final = 0.0192468 2.11146e-06 Force max component initial, final = 0.0177406 1.82743e-06 Final line search alpha, max atom move = 1 1.82743e-06 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.121 | 17.121 | 17.121 | 0.0 | 96.32 Neigh | 0.016979 | 0.016979 | 0.016979 | 0.0 | 0.10 Comm | 0.23958 | 0.23958 | 0.23958 | 0.0 | 1.35 Output | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.00 Modify | 0.0018792 | 0.0018792 | 0.0018792 | 0.0 | 0.01 Other | | 0.395 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 273730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273730 -3.0550809 -3.0550809 -3.4750609 2.9167552 -3.1213527 -10.220585 -3.0550809 0 273800 -3.0551341 -3.0551341 -0.052054698 0.65200597 -0.36272734 -0.44544273 -3.0551341 0 273900 -3.0551361 -3.0551361 0.04276073 0.14726685 -0.017360374 -0.0016242841 -3.0551361 0 274000 -3.0551362 -3.0551362 -0.052061096 -0.026224642 -0.13943319 0.009474545 -3.0551362 0 274100 -3.0551362 -3.0551362 -5.8223088e-05 0.0036962791 -0.0039898622 0.00011891391 -3.0551362 0 274200 -3.0551362 -3.0551362 -0.0051141373 -0.0090751879 -0.0018361845 -0.0044310393 -3.0551362 0 274300 -3.0551362 -3.0551362 2.8995304e-05 0.00015182465 -0.00039789407 0.00033305534 -3.0551362 0 274311 -3.0551362 -3.0551362 3.7616667e-05 2.0165798e-05 5.4543776e-05 3.8140427e-05 -3.0551362 0 Loop time of 18.4923 on 1 procs for 581 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 = -3.05508088788 -3.05513623553 -3.05513623553 Force two-norm initial, final = 0.0156755 1.03106e-07 Force max component initial, final = 0.0139908 7.46563e-08 Final line search alpha, max atom move = 1 7.46563e-08 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.733 | 17.733 | 17.733 | 0.0 | 95.90 Neigh | 0.0094342 | 0.0094342 | 0.0094342 | 0.0 | 0.05 Comm | 0.28463 | 0.28463 | 0.28463 | 0.0 | 1.54 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.0017927 | 0.0017927 | 0.0017927 | 0.0 | 0.01 Other | | 0.4625 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147122 ave 147122 max 147122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147122 Ave neighs/atom = 1268.29 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 : 274311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274311 -3.0556145 -3.0556145 -1.6637225 2.9603109 -2.8843927 -5.0670856 -3.0556145 0 274400 -3.0556337 -3.0556337 0.089978345 0.021666589 0.14489518 0.10337327 -3.0556337 0 274500 -3.0556343 -3.0556343 0.084123669 0.18724307 0.0033891336 0.061738804 -3.0556343 0 274600 -3.0556345 -3.0556345 0.035538662 0.062800085 -0.012691406 0.056507306 -3.0556345 0 274700 -3.0556346 -3.0556346 -0.011742499 0.0029729114 -0.014426104 -0.023774305 -3.0556346 0 274800 -3.0556346 -3.0556346 0.0037307943 -0.0098093964 0.0055467222 0.015455057 -3.0556346 0 274900 -3.0556346 -3.0556346 2.8766941e-05 6.966081e-05 2.3176981e-05 -6.5369675e-06 -3.0556346 0 275000 -3.0556346 -3.0556346 -8.160024e-05 -0.00011986819 -5.8938555e-05 -6.5993974e-05 -3.0556346 0 275018 -3.0556346 -3.0556346 1.7114326e-07 2.2154263e-07 9.1138625e-08 2.0074854e-07 -3.0556346 0 Loop time of 19.1023 on 1 procs for 707 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 = -3.05561454488 -3.05563456992 -3.05563456992 Force two-norm initial, final = 0.0092619 1.08084e-08 Force max component initial, final = 0.00693468 2.49685e-09 Final line search alpha, max atom move = 0.5 1.24842e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.428 | 18.428 | 18.428 | 0.0 | 96.47 Neigh | 0.004348 | 0.004348 | 0.004348 | 0.0 | 0.02 Comm | 0.21502 | 0.21502 | 0.21502 | 0.0 | 1.13 Output | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.00 Modify | 0.0021265 | 0.0021265 | 0.0021265 | 0.0 | 0.01 Other | | 0.4523 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147230 ave 147230 max 147230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147230 Ave neighs/atom = 1269.22 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 : 275018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275018 -3.0554007 -3.0554007 0.88793155 2.7512989 -2.354141 2.2666368 -3.0554007 0 275100 -3.055413 -3.055413 -0.12691958 -0.058683984 -0.061283869 -0.26079089 -3.055413 0 275200 -3.0554135 -3.0554135 -0.019463859 -0.069037175 0.035640245 -0.024994647 -3.0554135 0 275300 -3.0554136 -3.0554136 0.01041219 -0.0054759901 0.026080525 0.010632033 -3.0554136 0 275400 -3.0554136 -3.0554136 -0.00098423032 -0.00085978393 -0.003793092 0.0017001849 -3.0554136 0 275500 -3.0554136 -3.0554136 0.00033240927 -0.00085766176 -4.7403344e-05 0.0019022929 -3.0554136 0 275600 -3.0554136 -3.0554136 -0.00061355282 -0.001098244 -0.00069342264 -4.8991871e-05 -3.0554136 0 275700 -3.0554136 -3.0554136 -1.7500461e-05 -2.0858029e-06 -2.3516188e-05 -2.6899392e-05 -3.0554136 0 275800 -3.0554136 -3.0554136 5.7113375e-07 2.6860281e-06 4.5806652e-06 -5.5532921e-06 -3.0554136 0 275900 -3.0554136 -3.0554136 2.7771275e-06 1.245359e-06 3.3800105e-06 3.706013e-06 -3.0554136 0 276000 -3.0554136 -3.0554136 -3.063943e-08 -4.7297918e-08 -1.6682145e-07 1.2220107e-07 -3.0554136 0 276100 -3.0554136 -3.0554136 3.614527e-08 6.6641177e-09 4.1865805e-09 9.7585111e-08 -3.0554136 0 276200 -3.0554136 -3.0554136 -6.9811885e-09 -8.5435267e-09 -1.8441954e-08 6.0419154e-09 -3.0554136 0 276207 -3.0554136 -3.0554136 2.4831004e-09 -2.6515862e-09 1.3366673e-09 8.7642202e-09 -3.0554136 0 Loop time of 45.0587 on 1 procs for 1189 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 = -3.05540074442 -3.05541358486 -3.05541358486 Force two-norm initial, final = 0.00618014 1.36785e-11 Force max component initial, final = 0.00376495 1.19931e-11 Final line search alpha, max atom move = 1 1.19931e-11 Iterations, force evaluations = 1189 2369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.303 | 43.303 | 43.303 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6133 | 0.6133 | 0.6133 | 0.0 | 1.36 Output | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.00 Modify | 0.016356 | 0.016356 | 0.016356 | 0.0 | 0.04 Other | | 1.125 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 276207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276207 -3.0543812 -3.0543812 3.7361538 2.261928 -1.5819872 10.528521 -3.0543812 0 276300 -3.0544381 -3.0544381 0.29545661 0.24483232 0.16572318 0.47581434 -3.0544381 0 276400 -3.0544392 -3.0544392 0.1945392 0.23654046 0.14115745 0.2059197 -3.0544392 0 276500 -3.0544394 -3.0544394 0.19043208 0.29546443 0.1034919 0.17233991 -3.0544394 0 276600 -3.0544394 -3.0544394 -0.0027224072 -0.0045176244 -0.00099251401 -0.0026570831 -3.0544394 0 276700 -3.0544394 -3.0544394 -0.0017623257 -0.0031780558 -0.00033043398 -0.0017784873 -3.0544394 0 276800 -3.0544394 -3.0544394 2.3823766e-05 0.00029521902 -0.00020541038 -1.8337336e-05 -3.0544394 0 276900 -3.0544394 -3.0544394 0.00019283184 0.00018647929 0.00014110578 0.00025091044 -3.0544394 0 276913 -3.0544394 -3.0544394 6.533377e-08 4.5849292e-06 1.5549934e-06 -5.9439213e-06 -3.0544394 0 Loop time of 24.7687 on 1 procs for 706 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05438124692 -3.05443942527 -3.05443942527 Force two-norm initial, final = 0.0155388 7.70453e-08 Force max component initial, final = 0.0144083 1.7549e-08 Final line search alpha, max atom move = 0.5 8.77448e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.917 | 23.917 | 23.917 | 0.0 | 96.56 Neigh | 0.01015 | 0.01015 | 0.01015 | 0.0 | 0.04 Comm | 0.27614 | 0.27614 | 0.27614 | 0.0 | 1.11 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.00 Modify | 0.0023878 | 0.0023878 | 0.0023878 | 0.0 | 0.01 Other | | 0.5626 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147122 ave 147122 max 147122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147122 Ave neighs/atom = 1268.29 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 : 276913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276913 -3.0527217 -3.0527217 6.1862054 1.5070242 -0.80053964 17.852132 -3.0527217 0 277000 -3.0528588 -3.0528588 -0.031136629 0.016113652 -0.42669007 0.31716653 -3.0528588 0 277100 -3.0528605 -3.0528605 0.11486313 0.061765089 0.15312406 0.12970024 -3.0528605 0 277200 -3.0528606 -3.0528606 -0.044020957 -0.00359276 -0.038086143 -0.090383967 -3.0528606 0 277300 -3.0528607 -3.0528607 0.0001411588 0.00052968475 0.0017755944 -0.0018818027 -3.0528607 0 277400 -3.0528607 -3.0528607 0.0012074777 0.00059918384 0.00012323422 0.0029000151 -3.0528607 0 277500 -3.0528607 -3.0528607 -6.1566869e-06 -6.8653524e-06 -7.1520853e-06 -4.4526231e-06 -3.0528607 0 277600 -3.0528607 -3.0528607 2.8594691e-07 3.6270105e-07 5.322321e-07 -3.7092431e-08 -3.0528607 0 277700 -3.0528607 -3.0528607 -2.7962077e-08 1.3430167e-07 -9.4763152e-08 -1.2342475e-07 -3.0528607 0 277800 -3.0528607 -3.0528607 -1.1827305e-08 -5.3010074e-09 -1.8899025e-08 -1.1281882e-08 -3.0528607 0 277900 -3.0528607 -3.0528607 8.0189502e-10 -9.9718491e-10 -1.0875749e-09 4.4904449e-09 -3.0528607 0 278000 -3.0528607 -3.0528607 1.4545442e-10 2.4665826e-10 1.630859e-10 2.6619104e-11 -3.0528607 0 278061 -3.0528607 -3.0528607 1.3591328e-10 -1.2970943e-10 7.8864681e-11 4.5858458e-10 -3.0528607 0 Loop time of 40.2863 on 1 procs for 1148 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 = -3.05272170637 -3.05286066854 -3.05286066854 Force two-norm initial, final = 0.0255102 7.12212e-13 Force max component initial, final = 0.024436 6.27661e-13 Final line search alpha, max atom move = 1 6.27661e-13 Iterations, force evaluations = 1148 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.061 | 39.061 | 39.061 | 0.0 | 96.96 Neigh | 0.016925 | 0.016925 | 0.016925 | 0.0 | 0.04 Comm | 0.42558 | 0.42558 | 0.42558 | 0.0 | 1.06 Output | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.00 Modify | 0.0031915 | 0.0031915 | 0.0031915 | 0.0 | 0.01 Other | | 0.7785 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147018 ave 147018 max 147018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147018 Ave neighs/atom = 1267.4 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 : 278061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278061 -3.0507157 -3.0507157 7.772699 0.64822968 -0.13465633 22.804524 -3.0507157 0 278100 -3.050917 -3.050917 -0.70118298 -1.0956639 0.022076159 -1.0299612 -3.050917 0 278200 -3.0509263 -3.0509263 0.0036896142 -0.012876041 0.0085643184 0.015380565 -3.0509263 0 278300 -3.0509263 -3.0509263 0.00057441682 0.0021827727 0.00024678757 -0.00070630978 -3.0509263 0 278400 -3.0509263 -3.0509263 3.109445e-05 -5.319855e-05 -4.568506e-05 0.00019216696 -3.0509263 0 278416 -3.0509263 -3.0509263 -8.2772945e-08 1.7505295e-06 -3.1047853e-06 1.105937e-06 -3.0509263 0 Loop time of 9.8885 on 1 procs for 355 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 = -3.05071566819 -3.05092631652 -3.05092631652 Force two-norm initial, final = 0.0324089 7.82649e-08 Force max component initial, final = 0.0312261 1.98512e-08 Final line search alpha, max atom move = 0.5 9.9256e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.617 | 9.617 | 9.617 | 0.0 | 97.25 Neigh | 0.020644 | 0.020644 | 0.020644 | 0.0 | 0.21 Comm | 0.09215 | 0.09215 | 0.09215 | 0.0 | 0.93 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.01 Other | | 0.1574 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146980 ave 146980 max 146980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146980 Ave neighs/atom = 1267.07 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 : 278416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278416 -3.0486354 -3.0486354 8.3876456 -0.12248865 0.31802438 24.967401 -3.0486354 0 278500 -3.0488777 -3.0488777 0.12050534 0.024283048 -0.1150463 0.45227927 -3.0488777 0 278600 -3.0488783 -3.0488783 0.057627264 0.2020246 0.10199678 -0.13113959 -3.0488783 0 278700 -3.0488785 -3.0488785 -0.078978789 -0.085445647 -0.096219941 -0.055270779 -3.0488785 0 278800 -3.0488786 -3.0488786 -0.024979456 0.041694379 -0.11810879 0.0014760455 -3.0488786 0 278900 -3.0488786 -3.0488786 -0.000779629 -0.00067334028 0.0007956811 -0.0024612278 -3.0488786 0 279000 -3.0488786 -3.0488786 -0.0028407291 -0.0061837669 -0.0027227116 0.00038429112 -3.0488786 0 279100 -3.0488786 -3.0488786 -1.1025783e-05 2.9008643e-06 -2.4398725e-05 -1.1579488e-05 -3.0488786 0 279122 -3.0488786 -3.0488786 1.3080993e-08 1.5859999e-07 -2.5582834e-07 1.3647133e-07 -3.0488786 0 Loop time of 23.4433 on 1 procs for 706 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 = -3.04863537849 -3.04887863332 -3.04887863332 Force two-norm initial, final = 0.0354473 1.31908e-08 Force max component initial, final = 0.0342036 2.42971e-09 Final line search alpha, max atom move = 0.5 1.21485e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.721 | 22.721 | 22.721 | 0.0 | 96.92 Neigh | 0.026721 | 0.026721 | 0.026721 | 0.0 | 0.11 Comm | 0.24498 | 0.24498 | 0.24498 | 0.0 | 1.04 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.00 Modify | 0.0053954 | 0.0053954 | 0.0053954 | 0.0 | 0.02 Other | | 0.4447 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146899 ave 146899 max 146899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146899 Ave neighs/atom = 1266.37 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 : 279122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279122 -3.0466576 -3.0466576 8.2188734 -0.73956984 0.54392297 24.852267 -3.0466576 0 279200 -3.0468933 -3.0468933 0.0032647799 0.049034087 0.06276531 -0.10200506 -3.0468933 0 279300 -3.0468939 -3.0468939 0.038224872 0.031144047 0.012157748 0.071372822 -3.0468939 0 279400 -3.0468939 -3.0468939 0.0037716382 0.011640096 0.0096867647 -0.010011946 -3.0468939 0 279500 -3.0468939 -3.0468939 0.00055597479 0.0014276264 -0.00059815818 0.00083845619 -3.0468939 0 279600 -3.0468939 -3.0468939 -0.0015444855 -0.0021629623 -0.00059982377 -0.0018706704 -3.0468939 0 279700 -3.0468939 -3.0468939 0.0002469653 0.00015690629 0.00030368258 0.00028030703 -3.0468939 0 279800 -3.0468939 -3.0468939 -0.00012230851 -0.00011254954 -0.00026076716 6.3911664e-06 -3.0468939 0 279828 -3.0468939 -3.0468939 -1.4881548e-07 -5.4425857e-09 -4.8628869e-07 4.5284837e-08 -3.0468939 0 Loop time of 20.6157 on 1 procs for 706 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04665758364 -3.04689390755 -3.04689390755 Force two-norm initial, final = 0.0352871 5.18657e-08 Force max component initial, final = 0.0340634 1.16578e-08 Final line search alpha, max atom move = 0.5 5.82889e-09 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.061 | 20.061 | 20.061 | 0.0 | 97.31 Neigh | 0.028946 | 0.028946 | 0.028946 | 0.0 | 0.14 Comm | 0.14093 | 0.14093 | 0.14093 | 0.0 | 0.68 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0016928 | 0.0016928 | 0.0016928 | 0.0 | 0.01 Other | | 0.3831 | | | 1.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146866 ave 146866 max 146866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146866 Ave neighs/atom = 1266.09 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279828 -3.0448731 -3.0448731 7.5618083 -1.1226464 0.62294387 23.185128 -3.0448731 0 279900 -3.045074 -3.045074 1.3226776 0.27130388 2.2205798 1.4761492 -3.045074 0 280000 -3.0450776 -3.0450776 0.091032461 -0.010297319 0.15477012 0.12862458 -3.0450776 0 280100 -3.0450776 -3.0450776 0.061485026 0.054258142 0.040204616 0.089992319 -3.0450776 0 280200 -3.0450777 -3.0450777 0.015222387 0.021759859 0.011286049 0.012621252 -3.0450777 0 280300 -3.0450777 -3.0450777 0.00068786382 0.002481434 0.0050805501 -0.0054983927 -3.0450777 0 280400 -3.0450777 -3.0450777 -0.00078829178 0.0004447767 0.00050614118 -0.0033157932 -3.0450777 0 280500 -3.0450777 -3.0450777 -0.00010602629 -4.6333759e-05 -8.5494277e-05 -0.00018625082 -3.0450777 0 280542 -3.0450777 -3.0450777 6.4323087e-08 8.7666157e-07 -4.2967306e-07 -2.5401925e-07 -3.0450777 0 Loop time of 21.4493 on 1 procs for 714 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 = -3.04487310917 -3.04507767327 -3.04507767327 Force two-norm initial, final = 0.032937 1.145e-08 Force max component initial, final = 0.0317949 2.36028e-09 Final line search alpha, max atom move = 0.5 1.18014e-09 Iterations, force evaluations = 714 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.883 | 20.883 | 20.883 | 0.0 | 97.36 Neigh | 0.012332 | 0.012332 | 0.012332 | 0.0 | 0.06 Comm | 0.2068 | 0.2068 | 0.2068 | 0.0 | 0.96 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.017472 | 0.017472 | 0.017472 | 0.0 | 0.08 Other | | 0.3295 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146742 ave 146742 max 146742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146742 Ave neighs/atom = 1265.02 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 : 280542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280542 -3.0433201 -3.0433201 6.6630544 -1.2989935 0.61914173 20.669015 -3.0433201 0 280600 -3.043475 -3.043475 0.93500748 0.59842333 2.0248527 0.18174644 -3.043475 0 280700 -3.0434821 -3.0434821 -0.11850926 -0.36242342 -0.22483512 0.23173077 -3.0434821 0 280800 -3.0434828 -3.0434828 -0.012755559 0.10752885 -0.046610338 -0.099185194 -3.0434828 0 280900 -3.0434828 -3.0434828 0.061519196 0.096676483 0.017647829 0.070233277 -3.0434828 0 281000 -3.0434828 -3.0434828 -0.000842857 0.018693375 -0.034522401 0.013300454 -3.0434828 0 281100 -3.0434829 -3.0434829 -0.00091504507 -0.00044196352 -0.0013455216 -0.00095765008 -3.0434829 0 281200 -3.0434829 -3.0434829 3.5964598e-06 8.1287649e-05 2.235942e-05 -9.285769e-05 -3.0434829 0 281253 -3.0434829 -3.0434829 -7.7486927e-08 -3.5003675e-08 -2.3080935e-07 3.3352239e-08 -3.0434829 0 Loop time of 18.8362 on 1 procs for 711 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04332010849 -3.04348285154 -3.04348285154 Force two-norm initial, final = 0.029379 1.44471e-08 Force max component initial, final = 0.0283586 3.29571e-09 Final line search alpha, max atom move = 0.5 1.64785e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.359 | 18.359 | 18.359 | 0.0 | 97.47 Neigh | 0.018388 | 0.018388 | 0.018388 | 0.0 | 0.10 Comm | 0.15801 | 0.15801 | 0.15801 | 0.0 | 0.84 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0016985 | 0.0016985 | 0.0016985 | 0.0 | 0.01 Other | | 0.2985 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146742 ave 146742 max 146742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146742 Ave neighs/atom = 1265.02 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 : 281253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281253 -3.0420098 -3.0420098 5.6437709 -1.3245203 0.5529175 17.702915 -3.0420098 0 281300 -3.0421261 -3.0421261 1.1953592 1.3000405 1.6653899 0.6206473 -3.0421261 0 281400 -3.0421301 -3.0421301 -0.03106303 -0.2160304 -0.013242592 0.1360839 -3.0421301 0 281500 -3.0421302 -3.0421302 -0.063789794 -0.087201954 -0.048923559 -0.05524387 -3.0421302 0 281600 -3.0421302 -3.0421302 -0.0044972668 0.0090621263 -0.01180992 -0.010744006 -3.0421302 0 281700 -3.0421302 -3.0421302 -0.0007938071 -0.0021405677 -0.0010647524 0.00082389881 -3.0421302 0 281800 -3.0421302 -3.0421302 0.00039695534 0.00051049334 0.00098319917 -0.00030282651 -3.0421302 0 281900 -3.0421302 -3.0421302 -1.5943469e-05 -4.0910294e-05 -2.2638706e-05 1.5718595e-05 -3.0421302 0 281959 -3.0421302 -3.0421302 -5.7818492e-09 2.6306307e-07 -2.5233945e-07 -2.8069168e-08 -3.0421302 0 Loop time of 18.9479 on 1 procs for 706 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04200978656 -3.04213024753 -3.04213024753 Force two-norm initial, final = 0.0251799 2.51294e-09 Force max component initial, final = 0.0243001 4.85e-10 Final line search alpha, max atom move = 0.5 2.425e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.373 | 18.373 | 18.373 | 0.0 | 96.97 Neigh | 0.013219 | 0.013219 | 0.013219 | 0.0 | 0.07 Comm | 0.13689 | 0.13689 | 0.13689 | 0.0 | 0.72 Output | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.00 Modify | 0.001724 | 0.001724 | 0.001724 | 0.0 | 0.01 Other | | 0.4224 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146514 ave 146514 max 146514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146514 Ave neighs/atom = 1263.05 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 : 281959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281959 -3.0409403 -3.0409403 4.6133564 -1.2107384 0.46603572 14.584772 -3.0409403 0 282000 -3.0410164 -3.0410164 0.21064662 0.56140083 -0.11120261 0.18174165 -3.0410164 0 282100 -3.041023 -3.041023 0.029209879 0.095241969 -0.0011905061 -0.0064218259 -3.041023 0 282200 -3.0410231 -3.0410231 0.16366545 0.17590863 0.20970156 0.10538616 -3.0410231 0 282300 -3.0410231 -3.0410231 0.0011741081 0.00046118032 0.0020844059 0.00097673812 -3.0410231 0 282321 -3.0410231 -3.0410231 -1.2960706e-05 1.3197184e-05 -5.069123e-05 -1.3880732e-06 -3.0410231 0 Loop time of 11.8302 on 1 procs for 362 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 = -3.04094026036 -3.04102312909 -3.04102312909 Force two-norm initial, final = 0.0207561 5.37717e-07 Force max component initial, final = 0.0200279 1.44704e-07 Final line search alpha, max atom move = 0.5 7.23519e-08 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.482 | 11.482 | 11.482 | 0.0 | 97.06 Neigh | 0.016142 | 0.016142 | 0.016142 | 0.0 | 0.14 Comm | 0.082222 | 0.082222 | 0.082222 | 0.0 | 0.70 Output | 0.016044 | 0.016044 | 0.016044 | 0.0 | 0.14 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.01 Other | | 0.2329 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146474 ave 146474 max 146474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146474 Ave neighs/atom = 1262.71 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 : 282321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282321 -3.0401048 -3.0401048 3.5950888 -1.0222894 0.3712133 11.436343 -3.0401048 0 282400 -3.0401566 -3.0401566 0.021032479 -0.047836747 0.032322253 0.078611931 -3.0401566 0 282500 -3.0401568 -3.0401568 -0.009174738 -0.015731881 -0.004157693 -0.0076346403 -3.0401568 0 282600 -3.0401568 -3.0401568 -6.366512e-05 -0.00036988248 -0.00025329457 0.00043218169 -3.0401568 0 282700 -3.0401568 -3.0401568 -2.54541e-05 -3.4872504e-05 -3.881659e-05 -2.6732071e-06 -3.0401568 0 282761 -3.0401568 -3.0401568 2.7132226e-05 2.8101009e-05 5.2634575e-05 6.6109252e-07 -3.0401568 0 Loop time of 12.0101 on 1 procs for 440 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04010482887 -3.0401568307 -3.0401568307 Force two-norm initial, final = 0.016286 8.55697e-08 Force max component initial, final = 0.0157098 7.23201e-08 Final line search alpha, max atom move = 1 7.23201e-08 Iterations, force evaluations = 440 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.687 | 11.687 | 11.687 | 0.0 | 97.31 Neigh | 0.010172 | 0.010172 | 0.010172 | 0.0 | 0.08 Comm | 0.10523 | 0.10523 | 0.10523 | 0.0 | 0.88 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.01 Other | | 0.2066 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146432 ave 146432 max 146432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146432 Ave neighs/atom = 1262.34 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 : 282761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282761 -3.0394954 -3.0394954 2.6173729 -0.78873262 0.27802285 8.3628283 -3.0394954 0 282800 -3.0395224 -3.0395224 -0.32956885 -0.85948821 -0.20165027 0.072431919 -3.0395224 0 282900 -3.0395238 -3.0395238 0.0084308867 -0.084211665 0.0096775222 0.099826803 -3.0395238 0 283000 -3.0395239 -3.0395239 0.03439349 0.033166342 0.040840499 0.029173629 -3.0395239 0 283100 -3.039524 -3.039524 0.00014689472 0.0092420801 0.014885823 -0.023687219 -3.039524 0 283200 -3.039524 -3.039524 -0.00058754226 0.0031684931 -0.00089711047 -0.0040340094 -3.039524 0 283300 -3.039524 -3.039524 -3.3922026e-05 -2.9494086e-05 -2.982281e-05 -4.2449183e-05 -3.039524 0 283400 -3.039524 -3.039524 -1.5383663e-06 -1.9055012e-06 -1.6328007e-06 -1.0767971e-06 -3.039524 0 283453 -3.039524 -3.039524 -2.1447554e-08 -1.0324545e-08 5.2891878e-08 -1.0690999e-07 -3.039524 0 Loop time of 17.6395 on 1 procs for 692 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03949537521 -3.03952396803 -3.03952396803 Force two-norm initial, final = 0.0119182 1.78881e-10 Force max component initial, final = 0.0114909 1.46899e-10 Final line search alpha, max atom move = 1 1.46899e-10 Iterations, force evaluations = 692 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.19 | 17.19 | 17.19 | 0.0 | 97.45 Neigh | 0.010909 | 0.010909 | 0.010909 | 0.0 | 0.06 Comm | 0.095192 | 0.095192 | 0.095192 | 0.0 | 0.54 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.01 Other | | 0.3421 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146417 ave 146417 max 146417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146417 Ave neighs/atom = 1262.22 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 : 283453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283453 -3.039105 -3.039105 1.6764264 -0.50759554 0.17677627 5.3600984 -3.039105 0 283500 -3.0391171 -3.0391171 -0.062202865 0.053930117 0.17501724 -0.41555595 -3.0391171 0 283600 -3.0391175 -3.0391175 -0.022534742 -0.089977829 -0.043786448 0.06616005 -3.0391175 0 283700 -3.0391175 -3.0391175 -0.014998486 -0.008707699 -0.002595982 -0.033691778 -3.0391175 0 283800 -3.0391175 -3.0391175 -0.00016625796 0.00046880234 -0.0011131087 0.00014553247 -3.0391175 0 283808 -3.0391175 -3.0391175 2.0654e-07 -6.2929105e-07 5.6170513e-06 -4.3681403e-06 -3.0391175 0 Loop time of 8.44951 on 1 procs for 355 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0391050081 -3.03911750525 -3.03911750525 Force two-norm initial, final = 0.00764972 1.90987e-07 Force max component initial, final = 0.00736647 5.69355e-08 Final line search alpha, max atom move = 0.5 2.84678e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2258 | 8.2258 | 8.2258 | 0.0 | 97.35 Neigh | 0.0050199 | 0.0050199 | 0.0050199 | 0.0 | 0.06 Comm | 0.064612 | 0.064612 | 0.064612 | 0.0 | 0.76 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.01 Other | | 0.1532 | | | 1.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146397 ave 146397 max 146397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146397 Ave neighs/atom = 1262.04 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283808 -3.0389288 -3.0389288 0.75327507 -0.2314663 0.073898474 2.417393 -3.0389288 0 283900 -3.0389322 -3.0389322 -0.010579962 -0.028512883 -0.01782619 0.014599186 -3.0389322 0 284000 -3.0389322 -3.0389322 -0.014420964 -0.0085922323 0.0018350723 -0.036505732 -3.0389322 0 284100 -3.0389322 -3.0389322 7.4214402e-05 0.00011454592 0.00011308628 -4.988996e-06 -3.0389322 0 284164 -3.0389322 -3.0389322 -1.6365425e-05 7.1350487e-06 3.0422717e-07 -5.6535551e-05 -3.0389322 0 Loop time of 9.27336 on 1 procs for 356 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03892877448 -3.0389322043 -3.0389322043 Force two-norm initial, final = 0.00348591 8.32238e-08 Force max component initial, final = 0.0033227 7.7708e-08 Final line search alpha, max atom move = 0.5 3.8854e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.035 | 9.035 | 9.035 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065766 | 0.065766 | 0.065766 | 0.0 | 0.71 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.01 Other | | 0.1718 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146430 ave 146430 max 146430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146430 Ave neighs/atom = 1262.33 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 : 284164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284164 -3.0389645 -3.0389645 -0.12728188 0.047431682 -0.019125596 -0.41015172 -3.0389645 0 284200 -3.0389655 -3.0389655 -0.015383208 0.012870663 -0.0057848059 -0.053235479 -3.0389655 0 284300 -3.0389656 -3.0389656 0.0038046894 0.0047477493 0.004611357 0.002054962 -3.0389656 0 284400 -3.0389656 -3.0389656 0.00057325666 -0.0016329166 -0.00084537402 0.0041980606 -3.0389656 0 284490 -3.0389656 -3.0389656 7.8647268e-05 -1.2945669e-05 1.177359e-05 0.00023711388 -3.0389656 0 Loop time of 8.48116 on 1 procs for 326 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03896447089 -3.03896557427 -3.03896557427 Force two-norm initial, final = 0.000796186 3.39873e-07 Force max component initial, final = 0.000563786 3.25932e-07 Final line search alpha, max atom move = 1 3.25932e-07 Iterations, force evaluations = 326 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3207 | 8.3207 | 8.3207 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047599 | 0.047599 | 0.047599 | 0.0 | 0.56 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.01 Other | | 0.112 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146497 ave 146497 max 146497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146497 Ave neighs/atom = 1262.91 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 : 284490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284490 -3.0392126 -3.0392126 -0.98921252 0.32203581 -0.1087266 -3.1809468 -3.0392126 0 284500 -3.0392168 -3.0392168 -0.066625808 -0.02317035 0.038563005 -0.21527008 -3.0392168 0 284600 -3.0392179 -3.0392179 -0.088000829 0.039475306 -0.028888712 -0.27458908 -3.0392179 0 284700 -3.0392179 -3.0392179 -0.07236402 -0.047334438 -0.081965227 -0.087792396 -3.0392179 0 284800 -3.0392179 -3.0392179 -0.025605787 -0.026540522 -0.032407229 -0.017869611 -3.0392179 0 284900 -3.0392179 -3.0392179 -0.0035654825 -0.0043173986 -0.0032310232 -0.0031480257 -3.0392179 0 285000 -3.0392179 -3.0392179 0.00043417768 0.00040880902 0.00035242255 0.00054130147 -3.0392179 0 285100 -3.0392179 -3.0392179 -9.3908677e-05 -6.1783153e-05 -7.3722125e-05 -0.00014622075 -3.0392179 0 285200 -3.0392179 -3.0392179 1.6652899e-05 4.0037611e-05 1.8005017e-05 -8.0839307e-06 -3.0392179 0 285296 -3.0392179 -3.0392179 -1.436983e-07 -1.2747276e-06 3.6426141e-08 8.0720651e-07 -3.0392179 0 Loop time of 18.3627 on 1 procs for 806 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03921264166 -3.03921794747 -3.03921794747 Force two-norm initial, final = 0.00456017 2.2465e-09 Force max component initial, final = 0.00437242 1.75204e-09 Final line search alpha, max atom move = 1 1.75204e-09 Iterations, force evaluations = 806 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.916 | 17.916 | 17.916 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12232 | 0.12232 | 0.12232 | 0.0 | 0.67 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.001513 | 0.001513 | 0.001513 | 0.0 | 0.01 Other | | 0.3229 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146545 ave 146545 max 146545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146545 Ave neighs/atom = 1263.32 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 : 285296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285296 -3.0396768 -3.0396768 -1.8387885 0.55889906 -0.2014026 -5.8738618 -3.0396768 0 285300 -3.0396867 -3.0396867 -3.4009206 -6.2339901 -1.9606791 -2.0080926 -3.0396867 0 285400 -3.0396923 -3.0396923 -0.080382474 0.2050837 -0.43538477 -0.010846356 -3.0396923 0 285500 -3.0396926 -3.0396926 0.060775036 -0.042793923 0.15397748 0.071141553 -3.0396926 0 285600 -3.0396927 -3.0396927 -0.040152873 -0.031751621 0.012184227 -0.10089123 -3.0396927 0 285700 -3.0396927 -3.0396927 0.013178139 0.023067777 -0.025560699 0.042027339 -3.0396927 0 285800 -3.0396927 -3.0396927 -0.0012012349 -0.00033581133 -0.0015984673 -0.001669426 -3.0396927 0 285900 -3.0396927 -3.0396927 4.8384312e-05 3.4926184e-05 0.00011663575 -6.4090011e-06 -3.0396927 0 286000 -3.0396927 -3.0396927 8.5224704e-08 -2.2748129e-06 1.9357289e-06 5.9475803e-07 -3.0396927 0 286007 -3.0396927 -3.0396927 5.7830376e-09 9.008313e-07 -1.5048443e-06 6.213621e-07 -3.0396927 0 Loop time of 18.2986 on 1 procs for 711 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0396768414 -3.03969274669 -3.03969274669 Force two-norm initial, final = 0.00837662 2.71636e-09 Force max component initial, final = 0.00807334 2.06805e-09 Final line search alpha, max atom move = 0.5 1.03403e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.852 | 17.852 | 17.852 | 0.0 | 97.56 Neigh | 0.004818 | 0.004818 | 0.004818 | 0.0 | 0.03 Comm | 0.14275 | 0.14275 | 0.14275 | 0.0 | 0.78 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.01 Other | | 0.297 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146552 ave 146552 max 146552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146552 Ave neighs/atom = 1263.38 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286007 -3.040363 -3.040363 -2.6704703 0.78593718 -0.29250099 -8.5048471 -3.040363 0 286100 -3.0403943 -3.0403943 0.0010138153 0.50917147 -0.099532005 -0.40659802 -3.0403943 0 286200 -3.0403956 -3.0403956 0.12230648 0.048450227 0.055535532 0.26293369 -3.0403956 0 286300 -3.0403958 -3.0403958 -0.044960911 -0.062992781 -0.046076952 -0.025812999 -3.0403958 0 286400 -3.0403958 -3.0403958 0.0079597782 0.0071040428 0.0093302487 0.0074450431 -3.0403958 0 286500 -3.0403958 -3.0403958 0.0039441394 -0.0032224078 0.0021250491 0.012929777 -3.0403958 0 286600 -3.0403958 -3.0403958 4.5788789e-05 -0.0016688617 -0.00022589091 0.002032119 -3.0403958 0 286700 -3.0403958 -3.0403958 -0.000188919 -0.00042300459 -0.00066533255 0.00052158014 -3.0403958 0 286713 -3.0403958 -3.0403958 -1.0580361e-06 -1.2734706e-06 -4.5514217e-07 -1.4454955e-06 -3.0403958 0 Loop time of 18.9683 on 1 procs for 706 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 = -3.04036296126 -3.04039581602 -3.04039581602 Force two-norm initial, final = 0.0121144 6.88808e-08 Force max component initial, final = 0.0116877 1.60705e-08 Final line search alpha, max atom move = 0.5 8.03527e-09 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.532 | 18.532 | 18.532 | 0.0 | 97.70 Neigh | 0.0058701 | 0.0058701 | 0.0058701 | 0.0 | 0.03 Comm | 0.14112 | 0.14112 | 0.14112 | 0.0 | 0.74 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.0013406 | 0.0013406 | 0.0013406 | 0.0 | 0.01 Other | | 0.288 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146712 ave 146712 max 146712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146712 Ave neighs/atom = 1264.76 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286713 -3.0412785 -3.0412785 -3.4848713 0.9520307 -0.35717899 -11.049465 -3.0412785 0 286800 -3.0413342 -3.0413342 0.60583897 0.40197355 0.54646953 0.86907384 -3.0413342 0 286900 -3.0413345 -3.0413345 -0.0050375548 -0.0005814511 0.0031596105 -0.017690824 -3.0413345 0 287000 -3.0413345 -3.0413345 -0.016694811 -0.031343003 -0.030647718 0.011906287 -3.0413345 0 287100 -3.0413345 -3.0413345 -0.00051161935 -0.0013269803 -0.00034566912 0.00013779134 -3.0413345 0 287200 -3.0413345 -3.0413345 -0.00014102991 -0.00041805267 0.00021312568 -0.00021816273 -3.0413345 0 287300 -3.0413345 -3.0413345 -0.00021031187 -0.00042990766 8.6023983e-05 -0.00028705193 -3.0413345 0 287400 -3.0413345 -3.0413345 -5.4617129e-05 -0.00016572704 5.1115963e-05 -4.924031e-05 -3.0413345 0 287420 -3.0413345 -3.0413345 6.8431299e-07 4.7497631e-07 1.23906e-06 3.3890262e-07 -3.0413345 0 Loop time of 17.8107 on 1 procs for 707 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 = -3.04127846846 -3.04133448815 -3.04133448815 Force two-norm initial, final = 0.0157271 3.12515e-08 Force max component initial, final = 0.0151813 9.1099e-09 Final line search alpha, max atom move = 0.5 4.55495e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.322 | 17.322 | 17.322 | 0.0 | 97.26 Neigh | 0.0051651 | 0.0051651 | 0.0051651 | 0.0 | 0.03 Comm | 0.17262 | 0.17262 | 0.17262 | 0.0 | 0.97 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0016484 | 0.0016484 | 0.0016484 | 0.0 | 0.01 Other | | 0.3085 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146762 ave 146762 max 146762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146762 Ave neighs/atom = 1265.19 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 : 287420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287420 -3.0424308 -3.0424308 -4.3029659 1.0652565 -0.43405702 -13.540097 -3.0424308 0 287500 -3.0425151 -3.0425151 -0.56799666 -0.98058327 -0.16906754 -0.55433918 -3.0425151 0 287600 -3.0425158 -3.0425158 0.021948357 0.11656187 0.056019845 -0.10673665 -3.0425158 0 287700 -3.0425159 -3.0425159 0.075701315 0.088051055 0.037989419 0.10106347 -3.0425159 0 287800 -3.0425159 -3.0425159 0.0016191427 0.022784991 0.0031516414 -0.021079204 -3.0425159 0 287900 -3.0425159 -3.0425159 0.00027248475 -1.9353281e-05 -0.00080861858 0.0016454261 -3.0425159 0 288000 -3.0425159 -3.0425159 -4.6485847e-06 3.0593582e-05 -1.8300718e-06 -4.2709265e-05 -3.0425159 0 288024 -3.0425159 -3.0425159 -2.1882959e-05 -8.3952965e-05 -3.3693807e-05 5.1997893e-05 -3.0425159 0 Loop time of 15.8749 on 1 procs for 604 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04243075093 -3.04251587188 -3.04251587188 Force two-norm initial, final = 0.0192579 1.43609e-07 Force max component initial, final = 0.0185979 1.15267e-07 Final line search alpha, max atom move = 1 1.15267e-07 Iterations, force evaluations = 604 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.5 | 15.5 | 15.5 | 0.0 | 97.64 Neigh | 0.006465 | 0.006465 | 0.006465 | 0.0 | 0.04 Comm | 0.12968 | 0.12968 | 0.12968 | 0.0 | 0.82 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 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: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146883 ave 146883 max 146883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146883 Ave neighs/atom = 1266.23 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 : 288024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288024 -3.0438238 -3.0438238 -5.1006118 1.0753199 -0.50610228 -15.871053 -3.0438238 0 288100 -3.0439424 -3.0439424 -0.047199182 -0.025940463 -0.021853171 -0.093803912 -3.0439424 0 288200 -3.0439428 -3.0439428 -0.013407587 -0.0044937759 -0.01265616 -0.023072824 -3.0439428 0 288300 -3.0439429 -3.0439429 0.00082912759 0.0042249188 -8.7799245e-05 -0.0016497368 -3.0439429 0 288400 -3.0439429 -3.0439429 -0.0001466399 -0.00011166938 -0.00019852005 -0.00012973028 -3.0439429 0 288500 -3.0439429 -3.0439429 1.6725375e-06 1.2777676e-05 1.3150659e-06 -9.0751296e-06 -3.0439429 0 288600 -3.0439429 -3.0439429 4.0102399e-08 1.792471e-07 2.0976006e-07 -2.6869995e-07 -3.0439429 0 288700 -3.0439429 -3.0439429 -1.7145622e-08 -5.8964539e-08 1.4397944e-07 -1.3645176e-07 -3.0439429 0 288706 -3.0439429 -3.0439429 -1.4956729e-07 -1.9562042e-07 -1.6584835e-07 -8.7233101e-08 -3.0439429 0 Loop time of 18.529 on 1 procs for 682 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 = -3.04382376972 -3.04394285096 -3.04394285096 Force two-norm initial, final = 0.0225571 3.78894e-10 Force max component initial, final = 0.0217918 2.68469e-10 Final line search alpha, max atom move = 1 2.68469e-10 Iterations, force evaluations = 682 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.064 | 18.064 | 18.064 | 0.0 | 97.49 Neigh | 0.012906 | 0.012906 | 0.012906 | 0.0 | 0.07 Comm | 0.1161 | 0.1161 | 0.1161 | 0.0 | 0.63 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.00 Modify | 0.0016432 | 0.0016432 | 0.0016432 | 0.0 | 0.01 Other | | 0.3336 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146907 ave 146907 max 146907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146907 Ave neighs/atom = 1266.44 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288706 -3.0454529 -3.0454529 -5.8219525 0.99927765 -0.5199411 -17.945194 -3.0454529 0 288800 -3.045607 -3.045607 0.16681884 -0.74847564 0.036718459 1.2122137 -3.045607 0 288900 -3.045608 -3.045608 -0.035226584 -0.0087978886 -0.044030422 -0.052851441 -3.045608 0 289000 -3.0456081 -3.0456081 0.038604379 0.027546704 0.058308008 0.029958426 -3.0456081 0 289100 -3.0456081 -3.0456081 -0.0039419949 0.0079899375 -0.0042899151 -0.015526007 -3.0456081 0 289200 -3.0456081 -3.0456081 -0.00011046667 -0.00026587972 -0.00013531027 6.9789974e-05 -3.0456081 0 289239 -3.0456081 -3.0456081 5.8543906e-06 5.6939038e-06 -3.3336457e-06 1.5202914e-05 -3.0456081 0 Loop time of 13.7891 on 1 procs for 533 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 = -3.04545286045 -3.04560808237 -3.04560808237 Force two-norm initial, final = 0.0254888 2.46011e-08 Force max component initial, final = 0.0246293 2.08661e-08 Final line search alpha, max atom move = 0.5 1.0433e-08 Iterations, force evaluations = 533 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.397 | 13.397 | 13.397 | 0.0 | 97.16 Neigh | 0.0098147 | 0.0098147 | 0.0098147 | 0.0 | 0.07 Comm | 0.075438 | 0.075438 | 0.075438 | 0.0 | 0.55 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.01 Other | | 0.3053 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146887 ave 146887 max 146887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146887 Ave neighs/atom = 1266.27 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 : 289239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289239 -3.0472945 -3.0472945 -6.4238161 0.79733777 -0.49818308 -19.570603 -3.0472945 0 289300 -3.0474725 -3.0474725 0.2981848 0.0042091965 0.69514644 0.19519878 -3.0474725 0 289400 -3.0474823 -3.0474823 -0.12261596 -0.54855572 0.067673037 0.1130348 -3.0474823 0 289500 -3.0474828 -3.0474828 -0.035669977 -0.14871137 0.014862328 0.026839108 -3.0474828 0 289600 -3.0474829 -3.0474829 -0.04921906 -0.030299932 -0.046517945 -0.070839302 -3.0474829 0 289700 -3.0474829 -3.0474829 -0.036885036 0.0013816866 -0.036466393 -0.075570402 -3.0474829 0 289800 -3.0474829 -3.0474829 0.010951266 -0.0044449323 0.013443565 0.023855164 -3.0474829 0 289900 -3.0474829 -3.0474829 0.00036338162 -3.5164252e-05 0.00077725072 0.0003480584 -3.0474829 0 289943 -3.0474829 -3.0474829 -5.216522e-06 2.6805307e-05 -3.6280657e-05 -6.174216e-06 -3.0474829 0 Loop time of 17.0769 on 1 procs for 704 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04729446607 -3.04748289019 -3.04748289019 Force two-norm initial, final = 0.0277829 8.22917e-08 Force max component initial, final = 0.0268475 4.97485e-08 Final line search alpha, max atom move = 0.5 2.48742e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.702 | 16.702 | 16.702 | 0.0 | 97.80 Neigh | 0.0095029 | 0.0095029 | 0.0095029 | 0.0 | 0.06 Comm | 0.10346 | 0.10346 | 0.10346 | 0.0 | 0.61 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.01 Other | | 0.2603 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146967 ave 146967 max 146967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146967 Ave neighs/atom = 1266.96 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 : 289943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289943 -3.0492908 -3.0492908 -6.7984239 0.44822851 -0.39812371 -20.445377 -3.0492908 0 290000 -3.0494958 -3.0494958 -0.4828256 0.014116258 -0.54521714 -0.91737593 -3.0494958 0 290100 -3.0495003 -3.0495003 -0.049429661 -0.093361799 -0.027073548 -0.027853637 -3.0495003 0 290200 -3.0495004 -3.0495004 0.0028041872 -0.020114139 0.0073063496 0.021220351 -3.0495004 0 290300 -3.0495004 -3.0495004 -0.0077612479 -0.014256043 -0.0042811936 -0.0047465074 -3.0495004 0 290400 -3.0495004 -3.0495004 -0.015419147 -0.015202217 -0.018099486 -0.012955737 -3.0495004 0 290500 -3.0495004 -3.0495004 -0.00013396449 -0.00076933461 0.00027316585 9.4275291e-05 -3.0495004 0 290600 -3.0495004 -3.0495004 0.00025877356 -0.00014063294 0.0015869922 -0.0006700386 -3.0495004 0 290649 -3.0495004 -3.0495004 -3.6688671e-07 1.5996285e-05 2.2133638e-06 -1.9310309e-05 -3.0495004 0 Loop time of 16.3325 on 1 procs for 706 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04929076881 -3.0495004325 -3.0495004325 Force two-norm initial, final = 0.029015 2.8925e-07 Force max component initial, final = 0.0280333 5.92802e-08 Final line search alpha, max atom move = 0.5 2.96401e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.928 | 15.928 | 15.928 | 0.0 | 97.52 Neigh | 0.010275 | 0.010275 | 0.010275 | 0.0 | 0.06 Comm | 0.11093 | 0.11093 | 0.11093 | 0.0 | 0.68 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0015485 | 0.0015485 | 0.0015485 | 0.0 | 0.01 Other | | 0.2814 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147096 ave 147096 max 147096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147096 Ave neighs/atom = 1268.07 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 : 290649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290649 -3.051328 -3.051328 -6.7851767 -0.066468442 -0.16138063 -20.127681 -3.051328 0 290700 -3.0515249 -3.0515249 0.072301219 -0.43835878 0.5667638 0.088498643 -3.0515249 0 290800 -3.0515323 -3.0515323 -0.15239468 -0.52643496 0.2217405 -0.15248957 -3.0515323 0 290900 -3.0515339 -3.0515339 -0.30406292 -0.45860656 -0.084424472 -0.36915774 -3.0515339 0 291000 -3.0515345 -3.0515345 0.083588267 0.11890589 0.065177566 0.066681344 -3.0515345 0 291100 -3.0515348 -3.0515348 -0.00098922485 0.00034072431 -0.0026491898 -0.00065920908 -3.0515348 0 291200 -3.0515348 -3.0515348 0.00028579281 -0.0008988556 0.0015640552 0.0001921788 -3.0515348 0 291300 -3.0515348 -3.0515348 7.1962571e-06 1.9802271e-05 1.8892027e-06 -1.0270256e-07 -3.0515348 0 291356 -3.0515348 -3.0515348 2.2490738e-08 -6.4525175e-08 5.1026128e-08 8.0971261e-08 -3.0515348 0 Loop time of 17.2385 on 1 procs for 707 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 = -3.05132802411 -3.05153475633 -3.05153475633 Force two-norm initial, final = 0.0285667 2.75817e-09 Force max component initial, final = 0.0275833 4.85845e-10 Final line search alpha, max atom move = 0.5 2.42922e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.787 | 16.787 | 16.787 | 0.0 | 97.38 Neigh | 0.037865 | 0.037865 | 0.037865 | 0.0 | 0.22 Comm | 0.12939 | 0.12939 | 0.12939 | 0.0 | 0.75 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0015011 | 0.0015011 | 0.0015011 | 0.0 | 0.01 Other | | 0.2819 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147149 ave 147149 max 147149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147149 Ave neighs/atom = 1268.53 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 : 291356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291356 -3.0532179 -3.0532179 -6.1816857 -0.75359105 0.26508259 -18.056549 -3.0532179 0 291400 -3.0533799 -3.0533799 -2.2895334 -3.1158084 -4.600491 0.84769919 -3.0533799 0 291500 -3.0533868 -3.0533868 -0.059657149 -0.043018493 0.058355043 -0.194308 -3.0533868 0 291600 -3.053387 -3.053387 0.17213125 0.22582956 0.1556821 0.13488208 -3.053387 0 291700 -3.0533871 -3.0533871 -0.0060850372 -0.029295929 -0.0084353346 0.019476152 -3.0533871 0 291800 -3.0533871 -3.0533871 -0.028043645 -0.039697608 -0.0043135344 -0.040119794 -3.0533871 0 291900 -3.0533871 -3.0533871 0.0024920214 0.0011945545 0.0021448979 0.0041366117 -3.0533871 0 292000 -3.0533871 -3.0533871 -0.00027905929 -0.00030657334 -0.00019109031 -0.00033951421 -3.0533871 0 292062 -3.0533871 -3.0533871 5.3944124e-08 1.0220351e-06 -3.2375231e-07 -5.3645047e-07 -3.0533871 0 Loop time of 14.8674 on 1 procs for 706 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 = -3.05321794891 -3.05338710976 -3.05338710976 Force two-norm initial, final = 0.025669 5.47294e-08 Force max component initial, final = 0.0247325 1.63234e-08 Final line search alpha, max atom move = 0.5 8.1617e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.512 | 14.512 | 14.512 | 0.0 | 97.61 Neigh | 0.014449 | 0.014449 | 0.014449 | 0.0 | 0.10 Comm | 0.096226 | 0.096226 | 0.096226 | 0.0 | 0.65 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0013592 | 0.0013592 | 0.0013592 | 0.0 | 0.01 Other | | 0.2432 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147242 ave 147242 max 147242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147242 Ave neighs/atom = 1269.33 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 : 292062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292062 -3.0547022 -3.0547022 -4.8103432 -1.5455738 0.89359136 -13.779047 -3.0547022 0 292100 -3.0547972 -3.0547972 0.0012332545 -0.58630603 1.3535354 -0.76352964 -3.0547972 0 292200 -3.0548037 -3.0548037 0.22084784 0.12607904 0.31780326 0.21866123 -3.0548037 0 292300 -3.054804 -3.054804 -0.041530565 -0.050392482 0.010297133 -0.084496346 -3.054804 0 292400 -3.0548042 -3.0548042 -0.00072806531 -0.010944401 -0.0040414613 0.012801666 -3.0548042 0 292500 -3.0548042 -3.0548042 0.0028617589 0.0047185803 0.0004206012 0.0034460951 -3.0548042 0 292600 -3.0548042 -3.0548042 0.00078280252 0.0014740693 -0.0010091392 0.0018834774 -3.0548042 0 292700 -3.0548042 -3.0548042 0.0035869228 0.0051626025 0.0041873897 0.0014107763 -3.0548042 0 292800 -3.0548042 -3.0548042 0.00082853294 0.0033622021 0.0005000328 -0.0013766361 -3.0548042 0 292900 -3.0548042 -3.0548042 2.4617431e-05 -3.9833673e-05 -0.00018189741 0.00029558337 -3.0548042 0 293000 -3.0548042 -3.0548042 -1.6256337e-05 -1.2348649e-05 -2.4836738e-05 -1.1583624e-05 -3.0548042 0 293100 -3.0548042 -3.0548042 -6.151598e-07 3.4134833e-07 -3.6728118e-07 -1.8195466e-06 -3.0548042 0 293119 -3.0548042 -3.0548042 -9.8091232e-10 2.3278421e-08 -3.2858057e-08 6.6368991e-09 -3.0548042 0 Loop time of 23.4713 on 1 procs for 1057 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 = -3.05470217483 -3.05480417586 -3.05480417586 Force two-norm initial, final = 0.019758 1.45236e-09 Force max component initial, final = 0.0188652 2.63777e-10 Final line search alpha, max atom move = 0.5 1.31889e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.9 | 22.9 | 22.9 | 0.0 | 97.56 Neigh | 0.0052221 | 0.0052221 | 0.0052221 | 0.0 | 0.02 Comm | 0.17182 | 0.17182 | 0.17182 | 0.0 | 0.73 Output | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.00 Modify | 0.0072496 | 0.0072496 | 0.0072496 | 0.0 | 0.03 Other | | 0.3868 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 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 : 293119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293119 -3.0555194 -3.0555194 -2.6249498 -2.2892654 1.7262714 -7.3118552 -3.0555194 0 293200 -3.0555552 -3.0555552 -0.034916545 0.33384951 -0.21653531 -0.22206383 -3.0555552 0 293300 -3.0555555 -3.0555555 -0.0061239527 -0.0030687195 -0.012663879 -0.0026392591 -3.0555555 0 293400 -3.0555555 -3.0555555 0.015413652 0.012579423 0.027240863 0.0064206689 -3.0555555 0 293500 -3.0555555 -3.0555555 -0.00018245769 -0.00048509978 0.00095147572 -0.001013749 -3.0555555 0 293600 -3.0555555 -3.0555555 0.00095533116 -0.0027674871 0.0030721575 0.0025613231 -3.0555555 0 293700 -3.0555555 -3.0555555 -9.6930416e-05 0.00041022863 -3.0315429e-05 -0.00067070445 -3.0555555 0 293800 -3.0555555 -3.0555555 3.1545793e-05 0.00011419862 -9.8975298e-05 7.9414061e-05 -3.0555555 0 293900 -3.0555555 -3.0555555 3.4770379e-05 -1.9837005e-05 4.6252486e-06 0.00011952289 -3.0555555 0 294000 -3.0555555 -3.0555555 1.1742021e-06 2.931999e-05 7.5664284e-06 -3.3363812e-05 -3.0555555 0 294100 -3.0555555 -3.0555555 -1.0187809e-05 -1.8368297e-05 -2.4897585e-05 1.2702456e-05 -3.0555555 0 294184 -3.0555555 -3.0555555 1.4107173e-10 8.152138e-08 -2.0878855e-08 -6.021931e-08 -3.0555555 0 Loop time of 23.7648 on 1 procs for 1065 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 = -3.0555193967 -3.05555549734 -3.05555549734 Force two-norm initial, final = 0.0112217 1.20272e-09 Force max component initial, final = 0.0100076 2.56809e-10 Final line search alpha, max atom move = 0.5 1.28404e-10 Iterations, force evaluations = 1065 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.177 | 23.177 | 23.177 | 0.0 | 97.53 Neigh | 0.0058937 | 0.0058937 | 0.0058937 | 0.0 | 0.02 Comm | 0.16809 | 0.16809 | 0.16809 | 0.0 | 0.71 Output | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.00 Modify | 0.0023344 | 0.0023344 | 0.0023344 | 0.0 | 0.01 Other | | 0.4108 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 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 : 294184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294184 -3.0555341 -3.0555341 0.0075068 -2.8754928 2.5682732 0.32974001 -3.0555341 0 294200 -3.0555416 -3.0555416 0.46304701 0.59264683 0.6357519 0.16074231 -3.0555416 0 294300 -3.0555436 -3.0555436 -0.30027691 -0.27786559 -0.4184191 -0.20454604 -3.0555436 0 294400 -3.055544 -3.055544 0.10473933 0.083399017 0.1278284 0.10299057 -3.055544 0 294500 -3.0555441 -3.0555441 -0.063206742 -0.051277683 -0.06859291 -0.069749632 -3.0555441 0 294600 -3.0555441 -3.0555441 -0.0012468499 -0.0019614625 -0.00065439126 -0.0011246959 -3.0555441 0 294700 -3.0555441 -3.0555441 -9.1972661e-05 -9.6344372e-05 0.0002639643 -0.0004435379 -3.0555441 0 294800 -3.0555441 -3.0555441 3.0481813e-07 4.8176693e-07 1.6736347e-07 2.6532401e-07 -3.0555441 0 294890 -3.0555441 -3.0555441 1.2317096e-09 1.0538775e-09 1.0058521e-09 1.6353992e-09 -3.0555441 0 Loop time of 18.7349 on 1 procs for 706 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05553405202 -3.05554406096 -3.05554406096 Force two-norm initial, final = 0.00557069 7.61242e-11 Force max component initial, final = 0.00393496 1.77709e-11 Final line search alpha, max atom move = 0.5 8.88547e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.225 | 18.225 | 18.225 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11686 | 0.11686 | 0.11686 | 0.0 | 0.62 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.01 Other | | 0.3912 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147282 ave 147282 max 147282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147282 Ave neighs/atom = 1269.67 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 : 294890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294890 -3.0548281 -3.0548281 2.5094865 -3.1949873 3.2288582 7.4945886 -3.0548281 0 294900 -3.0548534 -3.0548534 1.3635072 3.748759 2.5374202 -2.1956576 -3.0548534 0 295000 -3.0548587 -3.0548587 0.19140857 0.19073749 0.17108572 0.21240249 -3.0548587 0 295100 -3.0548595 -3.0548595 0.1194827 0.10153687 0.21234122 0.044570001 -3.0548595 0 295200 -3.0548596 -3.0548596 0.044759717 0.03102825 0.047323955 0.055926946 -3.0548596 0 295300 -3.0548596 -3.0548596 0.0043134319 0.011863257 0.01292981 -0.011852771 -3.0548596 0 295400 -3.0548596 -3.0548596 -0.00058518685 0.0046953494 -0.0022362381 -0.0042146719 -3.0548596 0 295500 -3.0548596 -3.0548596 -0.0021714203 0.0036581006 -0.0055471704 -0.004625191 -3.0548596 0 295600 -3.0548596 -3.0548596 2.0521152e-05 0.00015950444 9.0402401e-05 -0.00018834339 -3.0548596 0 295700 -3.0548596 -3.0548596 1.5356312e-05 3.5959578e-06 3.5794494e-05 6.6784847e-06 -3.0548596 0 295708 -3.0548596 -3.0548596 1.9819643e-05 1.3393447e-05 4.4105212e-06 4.1654961e-05 -3.0548596 0 Loop time of 18.5084 on 1 procs for 818 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 = -3.05482805782 -3.05485963462 -3.05485963462 Force two-norm initial, final = 0.0124121 8.38817e-08 Force max component initial, final = 0.0102559 5.69999e-08 Final line search alpha, max atom move = 1 5.69999e-08 Iterations, force evaluations = 818 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.058 | 18.058 | 18.058 | 0.0 | 97.57 Neigh | 0.0041549 | 0.0041549 | 0.0041549 | 0.0 | 0.02 Comm | 0.12517 | 0.12517 | 0.12517 | 0.0 | 0.68 Output | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.00 Modify | 0.0018668 | 0.0018668 | 0.0018668 | 0.0 | 0.01 Other | | 0.3184 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147286 ave 147286 max 147286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147286 Ave neighs/atom = 1269.71 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295708 -3.053651 -3.053651 4.3131535 -3.2292618 3.5296168 12.639105 -3.053651 0 295800 -3.0537218 -3.0537218 0.2983615 0.19437659 0.27640891 0.42429898 -3.0537218 0 295900 -3.0537227 -3.0537227 0.054213369 0.066686775 0.13179336 -0.035840029 -3.0537227 0 296000 -3.0537227 -3.0537227 -0.03408761 -0.016287403 0.027566484 -0.11354191 -3.0537227 0 296100 -3.0537228 -3.0537228 0.0013610553 0.0019352403 0.0029043963 -0.00075647061 -3.0537228 0 296200 -3.0537228 -3.0537228 -0.00021030113 -0.00059853839 -0.0002658327 0.00023346771 -3.0537228 0 296300 -3.0537228 -3.0537228 2.8574575e-06 7.5736176e-06 3.1451021e-06 -2.1463471e-06 -3.0537228 0 296400 -3.0537228 -3.0537228 -1.6481362e-07 -5.420255e-07 -5.8306994e-08 1.0589163e-07 -3.0537228 0 296500 -3.0537228 -3.0537228 1.02844e-08 2.2252581e-08 -1.2620859e-08 2.1221477e-08 -3.0537228 0 296513 -3.0537228 -3.0537228 4.084939e-10 1.0707506e-08 -1.2179236e-08 2.6972112e-09 -3.0537228 0 Loop time of 17.8534 on 1 procs for 805 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 = -3.05365101189 -3.05372275496 -3.05372275496 Force two-norm initial, final = 0.0191331 2.68866e-11 Force max component initial, final = 0.0172985 1.66715e-11 Final line search alpha, max atom move = 0.5 8.33573e-12 Iterations, force evaluations = 805 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.412 | 17.412 | 17.412 | 0.0 | 97.53 Neigh | 0.015584 | 0.015584 | 0.015584 | 0.0 | 0.09 Comm | 0.12603 | 0.12603 | 0.12603 | 0.0 | 0.71 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0018761 | 0.0018761 | 0.0018761 | 0.0 | 0.01 Other | | 0.2971 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147310 ave 147310 max 147310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147310 Ave neighs/atom = 1269.91 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 : 296513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296513 -3.0525405 -3.0525405 4.3289804 0.87068324 -0.21669137 12.332949 -3.0525405 0 296600 -3.0526052 -3.0526052 -0.023859168 -0.23673425 -0.13325953 0.29841627 -3.0526052 0 296700 -3.0526062 -3.0526062 0.095812257 0.087288089 0.08769741 0.11245127 -3.0526062 0 296800 -3.0526063 -3.0526063 0.0057956278 0.042890658 0.016283441 -0.041787215 -3.0526063 0 296900 -3.0526063 -3.0526063 -0.001428553 -0.01970706 0.008222438 0.0071989634 -3.0526063 0 297000 -3.0526063 -3.0526063 -0.0060930903 -0.0086944092 -0.0070207533 -0.0025641086 -3.0526063 0 297100 -3.0526063 -3.0526063 -0.00078238949 -3.4478115e-05 -0.00083960372 -0.0014730866 -3.0526063 0 297200 -3.0526063 -3.0526063 -9.4435026e-07 -2.9222845e-06 5.4748546e-06 -5.3856209e-06 -3.0526063 0 297300 -3.0526063 -3.0526063 -2.1188563e-07 -8.7529744e-09 5.6856112e-08 -6.8376002e-07 -3.0526063 0 297400 -3.0526063 -3.0526063 -3.6573788e-08 -2.815982e-08 -5.393938e-08 -2.7622163e-08 -3.0526063 0 297474 -3.0526063 -3.0526063 1.3179836e-09 1.5408713e-09 2.4743843e-09 -6.1304629e-11 -3.0526063 0 Loop time of 21.6254 on 1 procs for 961 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 = -3.05254054153 -3.05260626826 -3.05260626826 Force two-norm initial, final = 0.0175669 4.00752e-12 Force max component initial, final = 0.0168838 3.38848e-12 Final line search alpha, max atom move = 1 3.38848e-12 Iterations, force evaluations = 961 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.09 | 21.09 | 21.09 | 0.0 | 97.52 Neigh | 0.015582 | 0.015582 | 0.015582 | 0.0 | 0.07 Comm | 0.15526 | 0.15526 | 0.15526 | 0.0 | 0.72 Output | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.00 Modify | 0.0022557 | 0.0022557 | 0.0022557 | 0.0 | 0.01 Other | | 0.3617 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 297474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297474 -3.0510541 -3.0510541 5.6210602 -2.7202032 2.9973179 16.586066 -3.0510541 0 297500 -3.0511595 -3.0511595 0.073271842 2.6970895 -0.70889706 -1.7683769 -3.0511595 0 297600 -3.0511682 -3.0511682 0.24073337 0.21292524 0.17383037 0.3354445 -3.0511682 0 297700 -3.0511684 -3.0511684 -0.047076767 -0.16075094 -0.037698305 0.057218943 -3.0511684 0 297800 -3.0511684 -3.0511684 -0.010872387 -0.0061779384 0.0099170755 -0.036356299 -3.0511684 0 297900 -3.0511684 -3.0511684 -0.00059089324 0.00079789052 0.00030796685 -0.0028785371 -3.0511684 0 298000 -3.0511684 -3.0511684 0.00053382596 0.00064291669 0.00043960661 0.00051895458 -3.0511684 0 298100 -3.0511684 -3.0511684 -5.4108699e-05 -0.00015448722 -0.00037254124 0.00036470236 -3.0511684 0 298177 -3.0511684 -3.0511684 -3.0354239e-06 7.7121782e-07 -8.4721507e-06 -1.4053389e-06 -3.0511684 0 Loop time of 15.3208 on 1 procs for 703 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05105409527 -3.05116837353 -3.05116837353 Force two-norm initial, final = 0.0241988 6.94276e-08 Force max component initial, final = 0.0227123 1.41985e-08 Final line search alpha, max atom move = 0.5 7.09925e-09 Iterations, force evaluations = 703 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.851 | 14.851 | 14.851 | 0.0 | 96.93 Neigh | 0.015299 | 0.015299 | 0.015299 | 0.0 | 0.10 Comm | 0.1208 | 0.1208 | 0.1208 | 0.0 | 0.79 Output | 0.0028968 | 0.0028968 | 0.0028968 | 0.0 | 0.02 Modify | 0.014221 | 0.014221 | 0.014221 | 0.0 | 0.09 Other | | 0.3168 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 298177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298177 -3.0496577 -3.0496577 5.5282297 -2.4916679 2.6952322 16.381125 -3.0496577 0 298200 -3.0497577 -3.0497577 0.19644732 -0.50318048 0.42221843 0.67030402 -3.0497577 0 298300 -3.0497659 -3.0497659 0.34648176 0.53976849 0.36185292 0.13782386 -3.0497659 0 298400 -3.0497671 -3.0497671 -0.20037244 -0.10842342 -0.20302452 -0.28966938 -3.0497671 0 298500 -3.0497675 -3.0497675 0.1047984 0.1693319 0.058417508 0.086645785 -3.0497675 0 298600 -3.0497677 -3.0497677 -0.021107447 -0.019864352 -0.017492784 -0.025965207 -3.0497677 0 298700 -3.0497677 -3.0497677 -0.00013409816 0.0058377635 5.4882053e-05 -0.00629494 -3.0497677 0 298800 -3.0497677 -3.0497677 0.0020744531 0.0017379793 0.0027635603 0.0017218196 -3.0497677 0 298883 -3.0497677 -3.0497677 -2.5150444e-06 -2.7823165e-06 -1.1825258e-06 -3.5802911e-06 -3.0497677 0 Loop time of 15.347 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 = -3.04965772326 -3.04976767861 -3.04976767861 Force two-norm initial, final = 0.0237952 1.27912e-07 Force max component initial, final = 0.0224394 2.43252e-08 Final line search alpha, max atom move = 0.5 1.21626e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.983 | 14.983 | 14.983 | 0.0 | 97.63 Neigh | 0.014498 | 0.014498 | 0.014498 | 0.0 | 0.09 Comm | 0.09231 | 0.09231 | 0.09231 | 0.0 | 0.60 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.01 Other | | 0.2557 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147058 ave 147058 max 147058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147058 Ave neighs/atom = 1267.74 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 : 298883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298883 -3.0484211 -3.0484211 4.9909943 -2.1735098 2.3017391 14.844754 -3.0484211 0 298900 -3.048498 -3.048498 0.023923982 -1.9654638 -0.056418351 2.0936541 -3.048498 0 299000 -3.0485104 -3.0485104 0.0074336664 -0.020010972 0.093341197 -0.051029226 -3.0485104 0 299100 -3.048511 -3.048511 -0.034388342 -0.065622974 0.027017206 -0.064559257 -3.048511 0 299200 -3.0485111 -3.0485111 0.01220821 -0.0028116068 -0.0032390665 0.042675303 -3.0485111 0 299300 -3.0485111 -3.0485111 0.00096738946 0.0017584581 0.0012855884 -0.00014187806 -3.0485111 0 299381 -3.0485111 -3.0485111 -0.00010824747 2.7946249e-05 2.2632938e-05 -0.00037532158 -3.0485111 0 Loop time of 11.686 on 1 procs for 498 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 = -3.04842108731 -3.04851112103 -3.04851112103 Force two-norm initial, final = 0.0215141 6.06938e-07 Force max component initial, final = 0.0203419 5.1429e-07 Final line search alpha, max atom move = 1 5.1429e-07 Iterations, force evaluations = 498 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.43 | 11.43 | 11.43 | 0.0 | 97.81 Neigh | 0.014288 | 0.014288 | 0.014288 | 0.0 | 0.12 Comm | 0.065966 | 0.065966 | 0.065966 | 0.0 | 0.56 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.01 Other | | 0.1749 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147002 ave 147002 max 147002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147002 Ave neighs/atom = 1267.26 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 : 299381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299381 -3.0473928 -3.0473928 4.1816809 -1.802345 1.8503346 12.497053 -3.0473928 0 299400 -3.0474486 -3.0474486 -0.22021517 -0.56945492 -0.21837782 0.12718724 -3.0474486 0 299500 -3.0474572 -3.0474572 -0.14475996 0.13166149 -0.40766959 -0.15827179 -3.0474572 0 299600 -3.0474572 -3.0474572 -0.083641505 -0.18135216 -0.081523126 0.01195077 -3.0474572 0 299700 -3.0474573 -3.0474573 0.0020131299 0.00059894414 0.0024537543 0.0029866913 -3.0474573 0 299800 -3.0474573 -3.0474573 0.00037211557 0.00014793293 0.00086498844 0.00010342534 -3.0474573 0 299881 -3.0474573 -3.0474573 -4.1249396e-05 3.6369389e-05 -0.00010628296 -5.3834615e-05 -3.0474573 0 Loop time of 12.3004 on 1 procs for 500 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04739275483 -3.04745725175 -3.04745725175 Force two-norm initial, final = 0.0180905 1.82983e-07 Force max component initial, final = 0.0171303 1.45723e-07 Final line search alpha, max atom move = 1 1.45723e-07 Iterations, force evaluations = 500 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.048 | 12.048 | 12.048 | 0.0 | 97.95 Neigh | 0.010283 | 0.010283 | 0.010283 | 0.0 | 0.08 Comm | 0.060893 | 0.060893 | 0.060893 | 0.0 | 0.50 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.01 Other | | 0.1801 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147102 ave 147102 max 147102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147102 Ave neighs/atom = 1268.12 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 : 299881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299881 -3.0465949 -3.0465949 3.2465862 -1.4125834 1.3939475 9.7583945 -3.0465949 0 299900 -3.0466302 -3.0466302 -0.011384107 -0.19382853 -0.13891592 0.29859213 -3.0466302 0 300000 -3.0466349 -3.0466349 0.20116755 0.1935527 0.14791213 0.2620378 -3.0466349 0 300100 -3.0466349 -3.0466349 -0.018814163 -0.0037484871 0.0090619457 -0.061755947 -3.0466349 0 300200 -3.0466349 -3.0466349 -0.0024799412 -0.010326665 -0.0085585494 0.01144539 -3.0466349 0 300266 -3.0466349 -3.0466349 -0.00022952033 3.6532598e-05 -0.00016194437 -0.00056314923 -3.0466349 0 Loop time of 11.3581 on 1 procs for 385 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0465948501 -3.04663494796 -3.04663494796 Force two-norm initial, final = 0.0141211 9.65698e-07 Force max component initial, final = 0.01338 7.72141e-07 Final line search alpha, max atom move = 1 7.72141e-07 Iterations, force evaluations = 385 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.071 | 11.071 | 11.071 | 0.0 | 97.47 Neigh | 0.025397 | 0.025397 | 0.025397 | 0.0 | 0.22 Comm | 0.062517 | 0.062517 | 0.062517 | 0.0 | 0.55 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.01 Other | | 0.1984 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147042 ave 147042 max 147042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147042 Ave neighs/atom = 1267.6 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 : 300266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300266 -3.0460355 -3.0460355 2.282291 -0.97075851 0.96226067 6.8553709 -3.0460355 0 300300 -3.0460544 -3.0460544 0.054597679 0.19863753 0.12613086 -0.16097535 -3.0460544 0 300400 -3.046056 -3.046056 -0.039435994 -0.078153233 -0.069925375 0.029770626 -3.046056 0 300500 -3.0460561 -3.0460561 0.039301796 0.065990507 0.075262042 -0.023347163 -3.0460561 0 300600 -3.0460561 -3.0460561 -0.0077986358 -0.011724478 -0.010142776 -0.0015286537 -3.0460561 0 300700 -3.0460561 -3.0460561 -0.00087357261 -0.0011758995 -0.00044682017 -0.00099799814 -3.0460561 0 300800 -3.0460561 -3.0460561 -0.00018421373 -0.00012177927 -0.00016245183 -0.0002684101 -3.0460561 0 300900 -3.0460561 -3.0460561 -1.4106929e-05 -1.6358538e-05 -1.4419764e-05 -1.1542486e-05 -3.0460561 0 300970 -3.0460561 -3.0460561 -6.6176305e-08 -2.5915387e-07 -3.6992094e-07 4.3054589e-07 -3.0460561 0 Loop time of 22.5294 on 1 procs for 704 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 = -3.04603553558 -3.04605612313 -3.04605612313 Force two-norm initial, final = 0.00992118 9.10233e-10 Force max component initial, final = 0.0094017 5.90461e-10 Final line search alpha, max atom move = 0.5 2.95231e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.168 | 22.168 | 22.168 | 0.0 | 98.39 Neigh | 0.005826 | 0.005826 | 0.005826 | 0.0 | 0.03 Comm | 0.082842 | 0.082842 | 0.082842 | 0.0 | 0.37 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.01 Other | | 0.2717 | | | 1.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146999 ave 146999 max 146999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146999 Ave neighs/atom = 1267.23 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 : 300970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300970 -3.0457174 -3.0457174 1.3018872 -0.54409163 0.54284504 3.9069081 -3.0457174 0 301000 -3.0457245 -3.0457245 -0.15530064 -0.013005799 -0.38988266 -0.063013462 -3.0457245 0 301100 -3.0457249 -3.0457249 0.07681929 0.042960448 0.1083121 0.079185319 -3.0457249 0 301200 -3.0457249 -3.0457249 -0.00027630726 -0.0004712145 -0.00049934613 0.00014163887 -3.0457249 0 301300 -3.0457249 -3.0457249 0.00016837734 0.00060786174 0.00023956593 -0.00034229565 -3.0457249 0 301345 -3.0457249 -3.0457249 -4.4657276e-08 3.0600037e-06 -2.6849781e-06 -5.089974e-07 -3.0457249 0 Loop time of 12.8343 on 1 procs for 375 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.045717405 -3.04572493462 -3.04572493462 Force two-norm initial, final = 0.00567196 1.5391e-08 Force max component initial, final = 0.00535892 4.1977e-09 Final line search alpha, max atom move = 0.5 2.09885e-09 Iterations, force evaluations = 375 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.526 | 12.526 | 12.526 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089214 | 0.089214 | 0.089214 | 0.0 | 0.70 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.01 Other | | 0.2186 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146974 ave 146974 max 146974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146974 Ave neighs/atom = 1267.02 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 : 301345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301345 -3.045641 -3.045641 0.32842051 -0.13058427 0.13627984 0.97956596 -3.045641 0 301400 -3.0456425 -3.0456425 0.038804256 0.06817861 0.072274351 -0.024040192 -3.0456425 0 301500 -3.0456425 -3.0456425 0.001936292 0.00028317191 0.0020218599 0.0035038442 -3.0456425 0 301600 -3.0456425 -3.0456425 -8.5046465e-07 -5.2923534e-05 -0.00015188634 0.00020225849 -3.0456425 0 301637 -3.0456425 -3.0456425 5.005435e-05 7.6314045e-05 6.9471399e-05 4.377605e-06 -3.0456425 0 Loop time of 8.13632 on 1 procs for 292 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0456409787 -3.04564251661 -3.04564251661 Force two-norm initial, final = 0.00153058 2.07619e-07 Force max component initial, final = 0.00134375 1.04689e-07 Final line search alpha, max atom move = 1 1.04689e-07 Iterations, force evaluations = 292 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9885 | 7.9885 | 7.9885 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03372 | 0.03372 | 0.03372 | 0.0 | 0.41 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.01 Other | | 0.1135 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146910 ave 146910 max 146910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146910 Ave neighs/atom = 1266.47 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 : 301637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301637 -3.0458062 -3.0458062 -0.61739356 0.28603008 -0.25257804 -1.8856327 -3.0458062 0 301700 -3.0458088 -3.0458088 0.035036272 0.19219123 0.12323209 -0.21031451 -3.0458088 0 301800 -3.0458089 -3.0458089 0.016671194 0.027044636 0.026815653 -0.0038467085 -3.0458089 0 301900 -3.0458089 -3.0458089 -6.0467113e-05 0.0001196379 -0.00010487311 -0.00019616613 -3.0458089 0 302000 -3.0458089 -3.0458089 4.1978021e-05 7.8869406e-05 7.6437663e-05 -2.9373005e-05 -3.0458089 0 302100 -3.0458089 -3.0458089 -1.6767577e-06 1.6904762e-06 -4.5525944e-06 -2.1681548e-06 -3.0458089 0 302128 -3.0458089 -3.0458089 -4.8761877e-08 -3.1317111e-07 -4.0102162e-08 2.0698764e-07 -3.0458089 0 Loop time of 16.7899 on 1 procs for 491 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04580622645 -3.04580890575 -3.04580890575 Force two-norm initial, final = 0.00278435 8.44456e-10 Force max component initial, final = 0.00258673 4.29589e-10 Final line search alpha, max atom move = 1 4.29589e-10 Iterations, force evaluations = 491 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.43 | 16.43 | 16.43 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.72 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.00 Other | | 0.2378 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146883 ave 146883 max 146883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146883 Ave neighs/atom = 1266.23 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 : 302128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302128 -3.046213 -3.046213 -1.5423092 0.67107804 -0.64133849 -4.6566671 -3.046213 0 302200 -3.0462236 -3.0462236 -0.1059338 0.11072425 -0.32596713 -0.10255853 -3.0462236 0 302300 -3.0462238 -3.0462238 -0.0046073643 0.0075843688 -0.008912678 -0.012493784 -3.0462238 0 302400 -3.0462238 -3.0462238 -0.0063621691 -0.012720638 -0.0077699611 0.0014040922 -3.0462238 0 302481 -3.0462238 -3.0462238 8.538816e-06 3.334632e-05 3.2424547e-05 -4.015442e-05 -3.0462238 0 Loop time of 9.27413 on 1 procs for 353 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04621303871 -3.04622376649 -3.04622376649 Force two-norm initial, final = 0.00674817 1.01373e-07 Force max component initial, final = 0.00638778 5.50821e-08 Final line search alpha, max atom move = 0.5 2.7541e-08 Iterations, force evaluations = 353 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1089 | 9.1089 | 9.1089 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04207 | 0.04207 | 0.04207 | 0.0 | 0.45 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.01 Other | | 0.1225 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146886 ave 146886 max 146886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146886 Ave neighs/atom = 1266.26 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 : 302481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302481 -3.0468606 -3.0468606 -2.4261774 1.0429903 -1.0106073 -7.3109151 -3.0468606 0 302500 -3.0468825 -3.0468825 -0.14942023 -0.13153927 0.036355098 -0.35307653 -3.0468825 0 302600 -3.0468857 -3.0468857 0.01478583 0.029986289 0.019289681 -0.0049184793 -3.0468857 0 302700 -3.0468857 -3.0468857 0.00031287708 0.0048759433 -0.0011617673 -0.0027755448 -3.0468857 0 302800 -3.0468857 -3.0468857 -0.0001483769 -0.000425183 0.0006353811 -0.0006553288 -3.0468857 0 302836 -3.0468857 -3.0468857 -1.3355071e-07 7.434197e-06 -9.0258586e-06 1.1910095e-06 -3.0468857 0 Loop time of 11.979 on 1 procs for 355 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04686057171 -3.04688572069 -3.04688572069 Force two-norm initial, final = 0.0105701 8.2871e-08 Force max component initial, final = 0.0100276 1.95099e-08 Final line search alpha, max atom move = 0.5 9.75493e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.715 | 11.715 | 11.715 | 0.0 | 97.79 Neigh | 0.0041831 | 0.0041831 | 0.0041831 | 0.0 | 0.03 Comm | 0.062403 | 0.062403 | 0.062403 | 0.0 | 0.52 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.00 Other | | 0.1971 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147018 ave 147018 max 147018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147018 Ave neighs/atom = 1267.4 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 : 302836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302836 -3.0477435 -3.0477435 -3.2501013 1.3866876 -1.3814 -9.7555916 -3.0477435 0 302900 -3.0477866 -3.0477866 -0.13881584 -0.33310211 -0.12492133 0.041575917 -3.0477866 0 303000 -3.0477883 -3.0477883 -0.014194304 -0.0051960488 -0.023254027 -0.014132837 -3.0477883 0 303100 -3.0477883 -3.0477883 0.00070878821 -2.396139e-06 0.010012259 -0.0078834986 -3.0477883 0 303200 -3.0477883 -3.0477883 -0.00095490642 -0.0014339969 -0.0011165345 -0.00031418791 -3.0477883 0 303228 -3.0477883 -3.0477883 2.8521421e-05 2.6023137e-05 -4.6221715e-06 6.4163297e-05 -3.0477883 0 Loop time of 12.5352 on 1 procs for 392 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 = -3.04774351799 -3.0477883305 -3.0477883305 Force two-norm initial, final = 0.014103 1.44334e-07 Force max component initial, final = 0.0133783 8.79915e-08 Final line search alpha, max atom move = 0.5 4.39957e-08 Iterations, force evaluations = 392 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.233 | 12.233 | 12.233 | 0.0 | 97.59 Neigh | 0.020163 | 0.020163 | 0.020163 | 0.0 | 0.16 Comm | 0.074934 | 0.074934 | 0.074934 | 0.0 | 0.60 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.01 Other | | 0.2063 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147130 ave 147130 max 147130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147130 Ave neighs/atom = 1268.36 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303228 -3.0488475 -3.0488475 -3.980634 1.7067851 -1.7501983 -11.898489 -3.0488475 0 303300 -3.0489114 -3.0489114 -0.75565392 -0.40124668 -0.97075793 -0.89495717 -3.0489114 0 303400 -3.0489146 -3.0489146 -0.34789643 -0.41416388 -0.40908689 -0.22043852 -3.0489146 0 303500 -3.0489149 -3.0489149 -0.059545377 -0.057824464 -0.01487537 -0.1059363 -3.0489149 0 303600 -3.048915 -3.048915 -0.034006308 -0.039900341 -0.033827517 -0.028291066 -3.048915 0 303700 -3.048915 -3.048915 -0.0028609999 -0.007166162 -0.0097318168 0.0083149792 -3.048915 0 303800 -3.048915 -3.048915 0.0026074169 0.0010416365 0.0013284534 0.0054521608 -3.048915 0 303900 -3.048915 -3.048915 7.8494892e-05 0.0001167981 0.00010965353 9.0330387e-06 -3.048915 0 303932 -3.048915 -3.048915 -2.600744e-05 -1.0935276e-05 -1.1474493e-05 -5.561255e-05 -3.048915 0 Loop time of 22.0426 on 1 procs for 704 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04884747413 -3.04891500423 -3.04891500423 Force two-norm initial, final = 0.0172149 1.38945e-07 Force max component initial, final = 0.016313 7.62476e-08 Final line search alpha, max atom move = 0.5 3.81238e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.563 | 21.563 | 21.563 | 0.0 | 97.82 Neigh | 0.010273 | 0.010273 | 0.010273 | 0.0 | 0.05 Comm | 0.14563 | 0.14563 | 0.14563 | 0.0 | 0.66 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.01 Other | | 0.3227 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 303932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303932 -3.0501396 -3.0501396 -4.5613896 1.98308 -2.0907105 -13.576538 -3.0501396 0 304000 -3.050226 -3.050226 0.22256167 0.12149088 0.4359171 0.11027703 -3.050226 0 304100 -3.0502286 -3.0502286 -0.10420909 -0.079938576 -0.1448146 -0.087874091 -3.0502286 0 304200 -3.0502288 -3.0502288 0.022156946 0.017887736 0.0057399538 0.042843147 -3.0502288 0 304300 -3.0502288 -3.0502288 0.024546281 0.030618804 0.013699967 0.029320073 -3.0502288 0 304400 -3.0502288 -3.0502288 -0.0060387899 -0.0063289836 -0.0076633179 -0.0041240681 -3.0502288 0 304500 -3.0502288 -3.0502288 0.0027528044 -0.0059395824 0.012207062 0.0019909335 -3.0502288 0 304600 -3.0502288 -3.0502288 0.00044729494 0.00090169332 -0.00029580419 0.00073599567 -3.0502288 0 304700 -3.0502288 -3.0502288 -0.00012911482 -9.0200451e-05 -0.00023390747 -6.3236542e-05 -3.0502288 0 304800 -3.0502288 -3.0502288 1.4119915e-05 1.3769381e-05 2.207685e-05 6.5135157e-06 -3.0502288 0 304826 -3.0502288 -3.0502288 -9.6304096e-07 -2.7985148e-06 -1.0276642e-06 9.3705615e-07 -3.0502288 0 Loop time of 28.8643 on 1 procs for 894 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05013955726 -3.05022880186 -3.05022880186 Force two-norm initial, final = 0.0196682 4.52674e-09 Force max component initial, final = 0.0186082 3.83406e-09 Final line search alpha, max atom move = 0.5 1.91703e-09 Iterations, force evaluations = 894 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.191 | 28.191 | 28.191 | 0.0 | 97.67 Neigh | 0.010103 | 0.010103 | 0.010103 | 0.0 | 0.04 Comm | 0.18285 | 0.18285 | 0.18285 | 0.0 | 0.63 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.01 Other | | 0.4787 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147146 ave 147146 max 147146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147146 Ave neighs/atom = 1268.5 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 : 304826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304826 -3.0515542 -3.0515542 -4.8843903 2.2168366 -2.3993225 -14.470685 -3.0515542 0 304900 -3.0516556 -3.0516556 0.1231904 0.25124986 0.14104715 -0.022725813 -3.0516556 0 305000 -3.0516571 -3.0516571 -0.074010352 0.017479833 0.015771156 -0.25528205 -3.0516571 0 305100 -3.0516573 -3.0516573 0.10948308 0.16997841 0.12067679 0.037794041 -3.0516573 0 305200 -3.0516573 -3.0516573 -0.011739433 -0.018912682 -0.0098898368 -0.0064157792 -3.0516573 0 305300 -3.0516573 -3.0516573 0.0015498433 0.0016251334 0.0068127161 -0.0037883195 -3.0516573 0 305400 -3.0516573 -3.0516573 -9.8206113e-07 -3.8808405e-06 -1.5751938e-06 2.5098509e-06 -3.0516573 0 305500 -3.0516573 -3.0516573 -1.1877593e-07 1.4764024e-07 7.3666972e-07 -1.2406377e-06 -3.0516573 0 305511 -3.0516573 -3.0516573 2.5426405e-07 4.3400873e-07 5.1526058e-07 -1.8647716e-07 -3.0516573 0 Loop time of 21.8585 on 1 procs for 685 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0515541735 -3.05165731155 -3.05165731155 Force two-norm initial, final = 0.0210229 9.67438e-10 Force max component initial, final = 0.0198271 7.0579e-10 Final line search alpha, max atom move = 1 7.0579e-10 Iterations, force evaluations = 685 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.386 | 21.386 | 21.386 | 0.0 | 97.84 Neigh | 0.025713 | 0.025713 | 0.025713 | 0.0 | 0.12 Comm | 0.099843 | 0.099843 | 0.099843 | 0.0 | 0.46 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.01 Other | | 0.3453 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147166 ave 147166 max 147166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147166 Ave neighs/atom = 1268.67 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 : 305511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305511 -3.052973 -3.052973 -4.8103989 2.3738924 -2.6202622 -14.184827 -3.052973 0 305600 -3.0530721 -3.0530721 -0.25543878 -0.15866554 -0.29597513 -0.31167568 -3.0530721 0 305700 -3.0530733 -3.0530733 -0.022598656 -0.027927165 -0.0040413404 -0.035827463 -3.0530733 0 305800 -3.0530733 -3.0530733 0.0024967612 0.011899157 0.0013817207 -0.0057905945 -3.0530733 0 305900 -3.0530733 -3.0530733 -0.0021936372 -0.0054386889 0.00063219123 -0.0017744138 -3.0530733 0 306000 -3.0530733 -3.0530733 0.0037269248 0.0051082817 0.0027283278 0.0033441649 -3.0530733 0 306100 -3.0530733 -3.0530733 -0.0014311874 0.0016920477 -0.0017403174 -0.0042452926 -3.0530733 0 306200 -3.0530733 -3.0530733 2.7991974e-05 -0.00069754321 0.00038034708 0.00040117205 -3.0530733 0 306217 -3.0530733 -3.0530733 -9.6021736e-07 -6.5990099e-07 2.1965271e-06 -4.4172782e-06 -3.0530733 0 Loop time of 22.5102 on 1 procs for 706 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05297296247 -3.05307333395 -3.05307333395 Force two-norm initial, final = 0.0207138 2.55876e-07 Force max component initial, final = 0.0194286 4.78561e-08 Final line search alpha, max atom move = 0.5 2.39281e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.947 | 21.947 | 21.947 | 0.0 | 97.50 Neigh | 0.0097499 | 0.0097499 | 0.0097499 | 0.0 | 0.04 Comm | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.67 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.01 Other | | 0.4013 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147142 ave 147142 max 147142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147142 Ave neighs/atom = 1268.47 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 : 306217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306217 -3.0542074 -3.0542074 -4.080672 2.4843552 -2.6748036 -12.051568 -3.0542074 0 306300 -3.0542779 -3.0542779 0.035935631 0.81515773 -0.60029694 -0.1070539 -3.0542779 0 306400 -3.0542816 -3.0542816 -0.050292067 -0.19940746 0.25443742 -0.20590616 -3.0542816 0 306500 -3.0542821 -3.0542821 -0.048586867 -0.0099311635 -0.1212145 -0.014614935 -3.0542821 0 306600 -3.0542822 -3.0542822 -0.0092926422 -0.040507949 0.042178131 -0.029548109 -3.0542822 0 306700 -3.0542822 -3.0542822 -0.0030370729 0.0069074423 -0.003613541 -0.01240512 -3.0542822 0 306800 -3.0542822 -3.0542822 0.0033669855 0.0028578949 0.0033255881 0.0039174733 -3.0542822 0 306900 -3.0542822 -3.0542822 -1.6325121e-05 -7.2929819e-05 4.5713188e-05 -2.1758734e-05 -3.0542822 0 307000 -3.0542822 -3.0542822 1.8723665e-05 2.9918377e-06 3.1016178e-05 2.2162978e-05 -3.0542822 0 307100 -3.0542822 -3.0542822 -7.1340256e-06 -6.8384067e-06 -9.3441742e-06 -5.219496e-06 -3.0542822 0 307200 -3.0542822 -3.0542822 -1.1674319e-07 -6.9338766e-07 8.4013499e-07 -4.9697691e-07 -3.0542822 0 307274 -3.0542822 -3.0542822 8.1559761e-10 1.5051094e-09 -6.027786e-09 6.9694695e-09 -3.0542822 0 Loop time of 33.6963 on 1 procs for 1057 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05420737832 -3.05428220479 -3.05428220479 Force two-norm initial, final = 0.0178452 5.675e-10 Force max component initial, final = 0.0165012 9.80384e-11 Final line search alpha, max atom move = 0.5 4.90192e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.008 | 33.008 | 33.008 | 0.0 | 97.96 Neigh | 0.0093081 | 0.0093081 | 0.0093081 | 0.0 | 0.03 Comm | 0.18803 | 0.18803 | 0.18803 | 0.0 | 0.56 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.0018954 | 0.0018954 | 0.0018954 | 0.0 | 0.01 Other | | 0.4889 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147126 ave 147126 max 147126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147126 Ave neighs/atom = 1268.33 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 : 307274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307274 -3.0550052 -3.0550052 -2.557704 2.4405894 -2.4747582 -7.6389433 -3.0550052 0 307300 -3.0550368 -3.0550368 0.064274582 0.3196809 -0.010640772 -0.11621638 -3.0550368 0 307400 -3.0550398 -3.0550398 0.056608973 0.082796771 0.098465103 -0.011434956 -3.0550398 0 307500 -3.05504 -3.05504 -0.029594759 -0.043739426 -0.052371609 0.0073267577 -3.05504 0 307600 -3.05504 -3.05504 0.0011444656 0.0034040671 0.0033402961 -0.0033109664 -3.05504 0 307700 -3.05504 -3.05504 0.00011597859 6.5058456e-05 0.00016661385 0.00011626345 -3.05504 0 307800 -3.05504 -3.05504 2.6041181e-06 4.283527e-06 4.5834423e-06 -1.0546149e-06 -3.05504 0 307900 -3.05504 -3.05504 -1.1593104e-08 4.3814236e-07 3.4572412e-07 -8.186458e-07 -3.05504 0 307986 -3.05504 -3.05504 -7.1986643e-11 -1.3612807e-10 -2.2522347e-11 -5.7309508e-11 -3.05504 0 Loop time of 23.5779 on 1 procs for 712 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05500521414 -3.05504000886 -3.05504000886 Force two-norm initial, final = 0.0119134 1.99685e-12 Force max component initial, final = 0.0104565 5.42368e-13 Final line search alpha, max atom move = 0.5 2.71184e-13 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.064 | 23.064 | 23.064 | 0.0 | 97.82 Neigh | 0.035479 | 0.035479 | 0.035479 | 0.0 | 0.15 Comm | 0.13677 | 0.13677 | 0.13677 | 0.0 | 0.58 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.01 Other | | 0.3404 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147162 ave 147162 max 147162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147162 Ave neighs/atom = 1268.64 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 : 307986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307986 -3.055117 -3.055117 -0.24229697 2.2142925 -2.0067188 -0.93446465 -3.055117 0 308000 -3.0551253 -3.0551253 -0.56423496 -0.73068125 -0.49102484 -0.47099878 -3.0551253 0 308100 -3.0551267 -3.0551267 -0.003933097 -0.012059317 0.1161196 -0.11585958 -3.0551267 0 308200 -3.055127 -3.055127 0.027899141 -0.11925776 0.087064544 0.11589064 -3.055127 0 308300 -3.0551272 -3.0551272 -0.032417661 -0.068758938 0.039198043 -0.067692089 -3.0551272 0 308400 -3.0551272 -3.0551272 0.004980346 0.0088566272 0.0011573585 0.0049270524 -3.0551272 0 308500 -3.0551272 -3.0551272 0.0015792044 0.00055599743 0.0025734811 0.0016081346 -3.0551272 0 308600 -3.0551272 -3.0551272 0.0003610467 0.00052572037 -0.00020288074 0.00076030047 -3.0551272 0 308700 -3.0551272 -3.0551272 -3.8206466e-05 -8.7928303e-05 -6.5860228e-05 3.9169133e-05 -3.0551272 0 308800 -3.0551272 -3.0551272 -1.382052e-06 -1.8632743e-06 -2.43675e-06 1.5386827e-07 -3.0551272 0 308900 -3.0551272 -3.0551272 -1.4993015e-06 -1.4886268e-06 -3.0328073e-06 2.3529652e-08 -3.0551272 0 309000 -3.0551272 -3.0551272 -8.6546978e-08 -7.4768323e-08 -1.2485834e-07 -6.0014274e-08 -3.0551272 0 309041 -3.0551272 -3.0551272 -9.7838977e-10 2.9292099e-09 -7.0636716e-09 1.1992924e-09 -3.0551272 0 Loop time of 32.9626 on 1 procs for 1055 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05511697753 -3.05512717861 -3.05512717861 Force two-norm initial, final = 0.00462313 1.18336e-11 Force max component initial, final = 0.0030305 9.66811e-12 Final line search alpha, max atom move = 1 9.66811e-12 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.278 | 32.278 | 32.278 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15717 | 0.15717 | 0.15717 | 0.0 | 0.48 Output | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.00 Modify | 0.0020649 | 0.0020649 | 0.0020649 | 0.0 | 0.01 Other | | 0.525 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 309041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309041 -3.0544227 -3.0544227 2.559993 1.770821 -1.2922261 7.201384 -3.0544227 0 309100 -3.0544545 -3.0544545 -0.6408997 -0.61567013 -0.62189599 -0.68513297 -3.0544545 0 309200 -3.0544554 -3.0544554 -0.13209028 -0.17458764 -0.14319932 -0.078483875 -3.0544554 0 309300 -3.0544556 -3.0544556 -0.113757 -0.13134488 -0.12447256 -0.085453568 -3.0544556 0 309400 -3.0544557 -3.0544557 0.011769314 0.012348956 0.0082500293 0.014708956 -3.0544557 0 309500 -3.0544557 -3.0544557 0.00050646733 -0.0019705654 -0.0018092902 0.0052992576 -3.0544557 0 309600 -3.0544557 -3.0544557 0.0014981998 0.0025441349 0.00075449496 0.0011959696 -3.0544557 0 309700 -3.0544557 -3.0544557 0.00022436508 -0.0010013963 0.00020501571 0.0014694759 -3.0544557 0 309800 -3.0544557 -3.0544557 -0.00015042228 -0.00011741046 -0.00021137226 -0.00012248412 -3.0544557 0 309900 -3.0544557 -3.0544557 -5.6997306e-07 -1.3133379e-07 -6.0321613e-07 -9.7536927e-07 -3.0544557 0 309999 -3.0544557 -3.0544557 5.7810959e-07 7.328855e-07 7.3549302e-07 2.6595025e-07 -3.0544557 0 Loop time of 29.8569 on 1 procs for 958 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 = -3.05442267353 -3.05445574954 -3.05445574954 Force two-norm initial, final = 0.0108211 1.47002e-09 Force max component initial, final = 0.00985571 1.00679e-09 Final line search alpha, max atom move = 1 1.00679e-09 Iterations, force evaluations = 958 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.147 | 29.147 | 29.147 | 0.0 | 97.62 Neigh | 0.0052092 | 0.0052092 | 0.0052092 | 0.0 | 0.02 Comm | 0.18816 | 0.18816 | 0.18816 | 0.0 | 0.63 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 0.01 Other | | 0.5139 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309999 -3.0530226 -3.0530226 5.1614191 1.1101739 -0.51953354 14.893617 -3.0530226 0 310000 -3.0530273 -3.0530273 -3.2409645 -3.5825421 -3.9944829 -2.1458685 -3.0530273 0 310100 -3.053123 -3.053123 0.019943092 0.030879252 -0.0022826566 0.031232681 -3.053123 0 310200 -3.0531236 -3.0531236 0.022397888 0.0077818596 0.030284385 0.02912742 -3.0531236 0 310300 -3.0531236 -3.0531236 0.024706873 0.003249263 -0.002441439 0.073312794 -3.0531236 0 310400 -3.0531236 -3.0531236 0.0025038456 0.010294708 -0.0019924337 -0.00079073752 -3.0531236 0 310500 -3.0531236 -3.0531236 0.0010277289 0.0026366803 6.5961486e-05 0.00038054491 -3.0531236 0 310600 -3.0531236 -3.0531236 0.00016609659 0.0011911206 0.00030655397 -0.00099938477 -3.0531236 0 310700 -3.0531236 -3.0531236 -6.9242601e-05 0.00026723449 -1.9205934e-05 -0.00045575636 -3.0531236 0 310716 -3.0531236 -3.0531236 3.2454441e-06 -2.1703666e-05 1.9297486e-05 1.2142512e-05 -3.0531236 0 Loop time of 30.7124 on 1 procs for 717 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05302263965 -3.05312364789 -3.05312364789 Force two-norm initial, final = 0.0212828 9.72642e-08 Force max component initial, final = 0.0203863 2.97188e-08 Final line search alpha, max atom move = 0.5 1.48594e-08 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.054 | 30.054 | 30.054 | 0.0 | 97.86 Neigh | 0.01652 | 0.01652 | 0.01652 | 0.0 | 0.05 Comm | 0.19483 | 0.19483 | 0.19483 | 0.0 | 0.63 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 0.01 Other | | 0.445 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147066 ave 147066 max 147066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147066 Ave neighs/atom = 1267.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310716 -3.0511848 -3.0511848 7.0107749 0.34415053 0.13147279 20.556701 -3.0511848 0 310800 -3.0513582 -3.0513582 -0.42863642 -0.92644079 -1.3161816 0.95671313 -3.0513582 0 310900 -3.0513596 -3.0513596 -0.012913832 -0.040295683 -0.027692426 0.029246613 -3.0513596 0 311000 -3.0513596 -3.0513596 -0.0031466409 -0.028705241 -0.057845554 0.077110873 -3.0513596 0 311100 -3.0513597 -3.0513597 -0.0091194794 0.0037764938 -0.026116676 -0.0050182562 -3.0513597 0 311200 -3.0513597 -3.0513597 -0.00056252719 -0.0012318493 -7.7893132e-05 -0.00037783909 -3.0513597 0 311260 -3.0513597 -3.0513597 -3.3403027e-05 -9.7481376e-05 1.1387155e-05 -1.4114861e-05 -3.0513597 0 Loop time of 17.1646 on 1 procs for 544 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 = -3.05118479876 -3.05135965639 -3.05135965639 Force two-norm initial, final = 0.0292161 1.3939e-07 Force max component initial, final = 0.0281465 1.33543e-07 Final line search alpha, max atom move = 1 1.33543e-07 Iterations, force evaluations = 544 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.689 | 16.689 | 16.689 | 0.0 | 97.23 Neigh | 0.020982 | 0.020982 | 0.020982 | 0.0 | 0.12 Comm | 0.12583 | 0.12583 | 0.12583 | 0.0 | 0.73 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.01 Other | | 0.327 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147028 ave 147028 max 147028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147028 Ave neighs/atom = 1267.48 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 : 311260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311260 -3.0491964 -3.0491964 7.8999569 -0.35127699 0.56404853 23.487099 -3.0491964 0 311300 -3.0494071 -3.0494071 -0.62006362 -1.959495 2.2862803 -2.1869762 -3.0494071 0 311400 -3.0494127 -3.0494127 0.087366234 0.29672773 -0.068283288 0.033654258 -3.0494127 0 311500 -3.0494135 -3.0494135 0.092363704 0.24407093 0.015947765 0.01707242 -3.0494135 0 311600 -3.0494139 -3.0494139 0.030960842 0.098476592 -0.033076306 0.027482241 -3.0494139 0 311700 -3.0494141 -3.0494141 -0.0058479437 0.060884415 0.0081552438 -0.086583489 -3.0494141 0 311800 -3.0494141 -3.0494141 -0.0040965894 0.030771582 0.0035597481 -0.046621098 -3.0494141 0 311900 -3.0494141 -3.0494141 0.0053240094 0.020457771 0.010567175 -0.015052918 -3.0494141 0 312000 -3.0494141 -3.0494141 0.01564544 0.024712464 0.014333231 0.007890625 -3.0494141 0 312068 -3.0494141 -3.0494141 6.0520565e-05 9.761785e-05 0.00043295875 -0.00034901491 -3.0494141 0 Loop time of 27.7342 on 1 procs for 808 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 = -3.04919637211 -3.04941414467 -3.04941414467 Force two-norm initial, final = 0.033357 7.75978e-07 Force max component initial, final = 0.0321723 5.93315e-07 Final line search alpha, max atom move = 1 5.93315e-07 Iterations, force evaluations = 808 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.873 | 26.873 | 26.873 | 0.0 | 96.90 Neigh | 0.017648 | 0.017648 | 0.017648 | 0.0 | 0.06 Comm | 0.29692 | 0.29692 | 0.29692 | 0.0 | 1.07 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.0024261 | 0.0024261 | 0.0024261 | 0.0 | 0.01 Other | | 0.5436 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146991 ave 146991 max 146991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146991 Ave neighs/atom = 1267.16 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 : 312068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312068 -3.0472621 -3.0472621 7.9335057 -0.89943478 0.78184719 23.918105 -3.0472621 0 312100 -3.0474646 -3.0474646 0.57928747 3.1315233 -0.81174727 -0.58191363 -3.0474646 0 312200 -3.047483 -3.047483 0.032677461 0.65144829 -0.44635851 -0.10705739 -3.047483 0 312300 -3.0474832 -3.0474832 0.0036867467 0.081220903 -0.085650858 0.015490196 -3.0474832 0 312400 -3.0474833 -3.0474833 0.0026479497 0.0053441591 -0.003214139 0.005813829 -3.0474833 0 312500 -3.0474833 -3.0474833 -0.00020637117 0.00012096596 -0.00021217606 -0.0005279034 -3.0474833 0 312600 -3.0474833 -3.0474833 3.3939859e-05 3.4305579e-05 2.2266413e-05 4.5247586e-05 -3.0474833 0 312700 -3.0474833 -3.0474833 -7.0849304e-05 -9.2673045e-05 -0.00014701766 2.7142788e-05 -3.0474833 0 312800 -3.0474833 -3.0474833 1.4115144e-06 1.9273562e-06 -7.5147546e-07 3.0586623e-06 -3.0474833 0 312900 -3.0474833 -3.0474833 9.307896e-07 1.4174946e-06 2.8370576e-07 1.0911685e-06 -3.0474833 0 313000 -3.0474833 -3.0474833 4.3343119e-07 4.9320884e-07 3.7037138e-07 4.3671334e-07 -3.0474833 0 313100 -3.0474833 -3.0474833 2.4754479e-07 1.9602269e-07 3.2946699e-07 2.1714469e-07 -3.0474833 0 313109 -3.0474833 -3.0474833 -1.7594662e-07 -1.2316062e-07 -6.1977672e-08 -3.4270156e-07 -3.0474833 0 Loop time of 37.5671 on 1 procs for 1041 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04726213378 -3.04748328047 -3.04748328047 Force two-norm initial, final = 0.0339824 5.14245e-10 Force max component initial, final = 0.0327785 4.6963e-10 Final line search alpha, max atom move = 1 4.6963e-10 Iterations, force evaluations = 1041 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.483 | 36.483 | 36.483 | 0.0 | 97.12 Neigh | 0.020359 | 0.020359 | 0.020359 | 0.0 | 0.05 Comm | 0.39413 | 0.39413 | 0.39413 | 0.0 | 1.05 Output | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.00 Modify | 0.0030777 | 0.0030777 | 0.0030777 | 0.0 | 0.01 Other | | 0.6653 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146894 ave 146894 max 146894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146894 Ave neighs/atom = 1266.33 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 : 313109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313109 -3.0454946 -3.0454946 7.416085 -1.2464728 0.84023829 22.654489 -3.0454946 0 313200 -3.0456871 -3.0456871 0.47745215 0.67522995 0.22774992 0.52937657 -3.0456871 0 313300 -3.0456911 -3.0456911 0.029063464 -0.048397067 0.06654292 0.06904454 -3.0456911 0 313400 -3.0456911 -3.0456911 -0.0029339988 -0.013506956 -0.021614593 0.026319552 -3.0456911 0 313500 -3.0456912 -3.0456912 0.030392882 0.023715164 0.037599568 0.029863913 -3.0456912 0 313600 -3.0456912 -3.0456912 -0.0055669049 0.0061139574 -0.0078887853 -0.014925887 -3.0456912 0 313700 -3.0456912 -3.0456912 -0.0012905349 -0.0013329396 -0.0030709241 0.00053225907 -3.0456912 0 313800 -3.0456912 -3.0456912 0.00011756739 0.00012431039 0.00011849062 0.00010990117 -3.0456912 0 313805 -3.0456912 -3.0456912 -3.6231665e-05 -5.3503976e-05 1.0093659e-05 -6.5284678e-05 -3.0456912 0 Loop time of 25.5602 on 1 procs for 696 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 = -3.04549457744 -3.045691194 -3.045691194 Force two-norm initial, final = 0.0322052 1.44674e-07 Force max component initial, final = 0.0310623 8.95109e-08 Final line search alpha, max atom move = 1 8.95109e-08 Iterations, force evaluations = 696 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.826 | 24.826 | 24.826 | 0.0 | 97.13 Neigh | 0.030452 | 0.030452 | 0.030452 | 0.0 | 0.12 Comm | 0.22121 | 0.22121 | 0.22121 | 0.0 | 0.87 Output | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.00 Modify | 0.0060244 | 0.0060244 | 0.0060244 | 0.0 | 0.02 Other | | 0.4756 | | | 1.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146822 ave 146822 max 146822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146822 Ave neighs/atom = 1265.71 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 : 313805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313805 -3.0439454 -3.0439454 6.5739163 -1.4060273 0.78765498 20.340121 -3.0439454 0 313900 -3.0441006 -3.0441006 -0.23358895 -0.21217108 -0.45899756 -0.029598218 -3.0441006 0 314000 -3.0441032 -3.0441032 -0.26432903 -0.41962083 -0.20097375 -0.17239253 -3.0441032 0 314100 -3.044104 -3.044104 -0.088358145 -0.12897117 -0.03914667 -0.096956596 -3.044104 0 314200 -3.0441042 -3.0441042 0.0018919426 0.0099738483 0.0052003734 -0.009498394 -3.0441042 0 314300 -3.0441042 -3.0441042 -3.481696e-05 0.00024053505 -9.0307541e-05 -0.00025467839 -3.0441042 0 314400 -3.0441042 -3.0441042 -8.5414846e-06 1.7639831e-05 -1.231093e-06 -4.2033191e-05 -3.0441042 0 314500 -3.0441042 -3.0441042 -3.7103494e-07 -3.4340171e-07 1.4766415e-07 -9.1736727e-07 -3.0441042 0 314511 -3.0441042 -3.0441042 7.9906824e-11 5.3630183e-08 4.7273278e-09 -5.8117791e-08 -3.0441042 0 Loop time of 22.3615 on 1 procs for 706 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04394538429 -3.04410416371 -3.04410416371 Force two-norm initial, final = 0.0289352 4.84892e-10 Force max component initial, final = 0.0279026 1.29599e-10 Final line search alpha, max atom move = 0.5 6.47997e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.689 | 21.689 | 21.689 | 0.0 | 96.99 Neigh | 0.020494 | 0.020494 | 0.020494 | 0.0 | 0.09 Comm | 0.18679 | 0.18679 | 0.18679 | 0.0 | 0.84 Output | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.00 Modify | 0.0018587 | 0.0018587 | 0.0018587 | 0.0 | 0.01 Other | | 0.4626 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146722 ave 146722 max 146722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146722 Ave neighs/atom = 1264.84 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 : 314511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314511 -3.0426327 -3.0426327 5.6255239 -1.3807052 0.71675598 17.540521 -3.0426327 0 314600 -3.0427512 -3.0427512 0.046687732 -0.084601038 0.28095687 -0.05629264 -3.0427512 0 314700 -3.0427514 -3.0427514 0.08517791 0.061263644 0.15113582 0.043134266 -3.0427514 0 314800 -3.0427514 -3.0427514 0.001313156 0.00066447609 0.0022948661 0.00098012596 -3.0427514 0 314900 -3.0427514 -3.0427514 0.00061530445 0.00030485157 0.00092490615 0.00061615564 -3.0427514 0 315000 -3.0427514 -3.0427514 0.00082967112 0.00019235942 0.0014977128 0.00079894113 -3.0427514 0 315100 -3.0427514 -3.0427514 7.9139141e-06 8.141956e-06 1.0861021e-05 4.7387654e-06 -3.0427514 0 315169 -3.0427514 -3.0427514 -3.6311225e-06 6.6464909e-06 -1.4103074e-05 -3.4367845e-06 -3.0427514 0 Loop time of 19.076 on 1 procs for 658 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04263270462 -3.04275138743 -3.04275138743 Force two-norm initial, final = 0.0249651 2.20843e-08 Force max component initial, final = 0.0240728 1.9362e-08 Final line search alpha, max atom move = 1 1.9362e-08 Iterations, force evaluations = 658 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.468 | 18.468 | 18.468 | 0.0 | 96.81 Neigh | 0.014291 | 0.014291 | 0.014291 | 0.0 | 0.07 Comm | 0.1941 | 0.1941 | 0.1941 | 0.0 | 1.02 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.0017557 | 0.0017557 | 0.0017557 | 0.0 | 0.01 Other | | 0.3973 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146582 ave 146582 max 146582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146582 Ave neighs/atom = 1263.64 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 : 315169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315169 -3.0415592 -3.0415592 4.6039951 -1.2603299 0.59237023 14.479945 -3.0415592 0 315200 -3.0416341 -3.0416341 0.12588665 -0.092642712 0.3503972 0.11990547 -3.0416341 0 315300 -3.0416407 -3.0416407 0.07697244 -0.067390744 0.19801989 0.10028817 -3.0416407 0 315400 -3.0416412 -3.0416412 0.017954179 -0.037832623 0.077758025 0.013937135 -3.0416412 0 315500 -3.0416412 -3.0416412 0.0074196031 0.01199514 0.041788998 -0.031525329 -3.0416412 0 315600 -3.0416413 -3.0416413 -0.0085924924 -0.010130842 -0.0093505146 -0.0062961207 -3.0416413 0 315700 -3.0416413 -3.0416413 -0.00030607938 -0.0037643565 -0.0026680339 0.0055141523 -3.0416413 0 315800 -3.0416413 -3.0416413 0.00031752239 0.00035420744 0.00036103121 0.00023732851 -3.0416413 0 315873 -3.0416413 -3.0416413 -1.1701946e-05 -3.4249406e-05 -3.1070081e-05 3.0213649e-05 -3.0416413 0 Loop time of 21.0688 on 1 procs for 704 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 = -3.04155924399 -3.04164125282 -3.04164125282 Force two-norm initial, final = 0.0206214 1.38249e-07 Force max component initial, final = 0.0198803 4.70403e-08 Final line search alpha, max atom move = 0.5 2.35201e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.482 | 20.482 | 20.482 | 0.0 | 97.21 Neigh | 0.012869 | 0.012869 | 0.012869 | 0.0 | 0.06 Comm | 0.18144 | 0.18144 | 0.18144 | 0.0 | 0.86 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.017782 | 0.017782 | 0.017782 | 0.0 | 0.08 Other | | 0.3747 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146506 ave 146506 max 146506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146506 Ave neighs/atom = 1262.98 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 : 315873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315873 -3.0407203 -3.0407203 3.5838816 -1.0665488 0.4658619 11.352332 -3.0407203 0 315900 -3.0407668 -3.0407668 -0.090718621 -0.58506978 -0.67021984 0.98313376 -3.0407668 0 316000 -3.0407711 -3.0407711 0.17148009 0.55315155 0.11402331 -0.1527346 -3.0407711 0 316100 -3.0407718 -3.0407718 -0.037727581 -0.050231874 -0.046258697 -0.016692172 -3.0407718 0 316200 -3.0407718 -3.0407718 0.034518339 0.011996353 0.026638795 0.064919869 -3.0407718 0 316300 -3.0407718 -3.0407718 -0.0070706314 -0.012607393 -0.011984899 0.003380398 -3.0407718 0 316400 -3.0407718 -3.0407718 -0.0030515943 -0.0035295022 -0.0036321324 -0.0019931482 -3.0407718 0 316500 -3.0407718 -3.0407718 -0.00032967793 -0.0002285682 -0.00024531829 -0.00051514731 -3.0407718 0 316582 -3.0407718 -3.0407718 1.1935543e-07 2.1216597e-06 -1.031116e-06 -7.3247735e-07 -3.0407718 0 Loop time of 20.8917 on 1 procs for 709 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 = -3.04072033719 -3.04077184026 -3.04077184026 Force two-norm initial, final = 0.0161796 1.47977e-07 Force max component initial, final = 0.0155914 4.64834e-08 Final line search alpha, max atom move = 0.5 2.32417e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.189 | 20.189 | 20.189 | 0.0 | 96.64 Neigh | 0.010146 | 0.010146 | 0.010146 | 0.0 | 0.05 Comm | 0.20995 | 0.20995 | 0.20995 | 0.0 | 1.00 Output | 0.019216 | 0.019216 | 0.019216 | 0.0 | 0.09 Modify | 0.0024438 | 0.0024438 | 0.0024438 | 0.0 | 0.01 Other | | 0.4605 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146476 ave 146476 max 146476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146476 Ave neighs/atom = 1262.72 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 : 316582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316582 -3.0401091 -3.0401091 2.6062337 -0.81473907 0.34263687 8.2908034 -3.0401091 0 316600 -3.0401337 -3.0401337 -0.51046588 -1.0498158 -0.60797128 0.12638944 -3.0401337 0 316700 -3.0401369 -3.0401369 0.041082295 0.35920884 0.17357259 -0.40953455 -3.0401369 0 316800 -3.0401373 -3.0401373 0.039644253 -0.02581298 0.011568543 0.13317719 -3.0401373 0 316900 -3.0401374 -3.0401374 -0.038906815 -0.028793009 -0.030242896 -0.057684538 -3.0401374 0 317000 -3.0401374 -3.0401374 -0.0075285767 -0.0072202407 -0.0080938456 -0.0072716438 -3.0401374 0 317100 -3.0401374 -3.0401374 0.0016115563 -0.0030177049 0.00016375292 0.0076886209 -3.0401374 0 317200 -3.0401374 -3.0401374 0.0019729303 0.005120998 0.0029564561 -0.0021586631 -3.0401374 0 317300 -3.0401374 -3.0401374 -0.00080770994 -0.00043657468 -0.00077905792 -0.0012074972 -3.0401374 0 317400 -3.0401374 -3.0401374 -9.9549302e-06 -1.8868159e-05 -1.8586706e-05 7.5900743e-06 -3.0401374 0 317500 -3.0401374 -3.0401374 4.4372784e-06 -1.08509e-05 -2.0487686e-06 2.6211504e-05 -3.0401374 0 317545 -3.0401374 -3.0401374 1.1856721e-07 7.6967456e-07 2.8499128e-07 -6.989642e-07 -3.0401374 0 Loop time of 32.0906 on 1 procs for 963 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 = -3.04010912148 -3.04013737668 -3.04013737668 Force two-norm initial, final = 0.0118249 1.94157e-09 Force max component initial, final = 0.0113897 1.05759e-09 Final line search alpha, max atom move = 1 1.05759e-09 Iterations, force evaluations = 963 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.027 | 31.027 | 31.027 | 0.0 | 96.69 Neigh | 0.010259 | 0.010259 | 0.010259 | 0.0 | 0.03 Comm | 0.32562 | 0.32562 | 0.32562 | 0.0 | 1.01 Output | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.00 Modify | 0.0033112 | 0.0033112 | 0.0033112 | 0.0 | 0.01 Other | | 0.7231 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146437 ave 146437 max 146437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146437 Ave neighs/atom = 1262.39 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 : 317545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317545 -3.0397194 -3.0397194 1.6669487 -0.51626739 0.22200049 5.2951129 -3.0397194 0 317600 -3.0397311 -3.0397311 -0.2509797 -0.33633482 -0.29868743 -0.11791684 -3.0397311 0 317700 -3.0397317 -3.0397317 -0.029357901 -0.01934444 -0.061968821 -0.0067604404 -3.0397317 0 317800 -3.0397317 -3.0397317 -0.010646162 -0.018209313 -0.023902883 0.01017371 -3.0397317 0 317900 -3.0397317 -3.0397317 0.00079404801 0.00077582017 0.00077995224 0.00082637163 -3.0397317 0 317905 -3.0397317 -3.0397317 5.088229e-05 -2.8027656e-05 -5.4504595e-05 0.00023517912 -3.0397317 0 Loop time of 12.6661 on 1 procs for 360 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 = -3.03971944887 -3.03973171793 -3.03973171793 Force two-norm initial, final = 0.00756248 1.15426e-06 Force max component initial, final = 0.00727574 3.23148e-07 Final line search alpha, max atom move = 0.5 1.61574e-07 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.225 | 12.225 | 12.225 | 0.0 | 96.51 Neigh | 0.017976 | 0.017976 | 0.017976 | 0.0 | 0.14 Comm | 0.11328 | 0.11328 | 0.11328 | 0.0 | 0.89 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.01 Other | | 0.3086 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146425 ave 146425 max 146425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146425 Ave neighs/atom = 1262.28 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317905 -3.0395469 -3.0395469 0.73864342 -0.23086038 0.09498665 2.351804 -3.0395469 0 318000 -3.0395502 -3.0395502 0.03612073 0.069711584 0.067945322 -0.029294716 -3.0395502 0 318100 -3.0395502 -3.0395502 -0.016507241 -0.008219908 -0.042098378 0.00079656275 -3.0395502 0 318200 -3.0395502 -3.0395502 0.043275679 0.06654847 0.061246057 0.0020325096 -3.0395502 0 318300 -3.0395503 -3.0395503 -0.0018747854 -0.0021614293 -0.00087047144 -0.0025924555 -3.0395503 0 318400 -3.0395503 -3.0395503 0.00078663599 -0.00076299393 0.002556021 0.00056688091 -3.0395503 0 318500 -3.0395503 -3.0395503 -2.4027098e-07 -1.6742024e-06 -3.8081876e-06 4.7615771e-06 -3.0395503 0 318600 -3.0395503 -3.0395503 -4.9196499e-07 3.1704649e-06 -2.4112489e-06 -2.235111e-06 -3.0395503 0 318700 -3.0395503 -3.0395503 -1.9170793e-07 -3.7316824e-07 -2.8095722e-07 7.9001683e-08 -3.0395503 0 318800 -3.0395503 -3.0395503 5.3387677e-08 -1.5910066e-09 5.6679965e-08 1.0507407e-07 -3.0395503 0 318900 -3.0395503 -3.0395503 9.716233e-09 1.2808394e-08 2.9867024e-08 -1.3526719e-08 -3.0395503 0 318905 -3.0395503 -3.0395503 -2.6834532e-08 -3.4316646e-08 -2.3250988e-08 -2.2935963e-08 -3.0395503 0 Loop time of 36.6186 on 1 procs for 1000 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03954694904 -3.03955025275 -3.03955025275 Force two-norm initial, final = 0.00339586 6.57896e-11 Force max component initial, final = 0.00323191 4.71618e-11 Final line search alpha, max atom move = 1 4.71618e-11 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.536 | 35.536 | 35.536 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35535 | 0.35535 | 0.35535 | 0.0 | 0.97 Output | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.00 Modify | 0.0034513 | 0.0034513 | 0.0034513 | 0.0 | 0.01 Other | | 0.7233 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146478 ave 146478 max 146478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146478 Ave neighs/atom = 1262.74 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 : 318905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318905 -3.0395894 -3.0395894 -0.15485215 0.059348888 -0.025191555 -0.49871378 -3.0395894 0 319000 -3.0395905 -3.0395905 -0.0058757081 -0.045825914 0.0012446346 0.026954155 -3.0395905 0 319100 -3.0395905 -3.0395905 -0.047481975 -0.042701324 -0.10781551 0.0080709142 -3.0395905 0 319200 -3.0395905 -3.0395905 -0.015439366 -0.015435056 -0.030466403 -0.00041663802 -3.0395905 0 319300 -3.0395905 -3.0395905 0.00090533742 0.0019055518 0.0011348743 -0.00032441382 -3.0395905 0 319400 -3.0395905 -3.0395905 -0.0001914255 -8.0395807e-05 -6.5393201e-05 -0.0004284875 -3.0395905 0 319500 -3.0395905 -3.0395905 0.00022063833 0.00023666649 0.00017149947 0.00025374902 -3.0395905 0 319600 -3.0395905 -3.0395905 -5.2349548e-05 -7.1147316e-05 -6.2539584e-05 -2.3361746e-05 -3.0395905 0 319611 -3.0395905 -3.0395905 -1.6005193e-08 -1.0944736e-07 1.1157275e-07 -5.0140969e-08 -3.0395905 0 Loop time of 23.4288 on 1 procs for 706 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03958937723 -3.03959053009 -3.03959053009 Force two-norm initial, final = 0.000896106 9.14005e-09 Force max component initial, final = 0.000685385 2.28067e-09 Final line search alpha, max atom move = 0.5 1.14034e-09 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.55 | 22.55 | 22.55 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32141 | 0.32141 | 0.32141 | 0.0 | 1.37 Output | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.00 Modify | 0.0025489 | 0.0025489 | 0.0025489 | 0.0 | 0.01 Other | | 0.554 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146513 ave 146513 max 146513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146513 Ave neighs/atom = 1263.04 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 : 319611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319611 -3.0398476 -3.0398476 -1.0299945 0.33656643 -0.14311564 -3.2834341 -3.0398476 0 319700 -3.0398531 -3.0398531 -0.047932213 -0.057124314 -0.03790403 -0.048768295 -3.0398531 0 319800 -3.0398532 -3.0398532 -0.0052412994 0.042953024 0.033374264 -0.092051186 -3.0398532 0 319900 -3.0398532 -3.0398532 0.0018191819 0.0010399168 -2.009208e-05 0.0044377211 -3.0398532 0 319964 -3.0398532 -3.0398532 6.2135768e-05 2.3029674e-05 4.1638189e-05 0.00012173944 -3.0398532 0 Loop time of 10.0335 on 1 procs for 353 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 = -3.03984757775 -3.03985317205 -3.03985317205 Force two-norm initial, final = 0.00470742 2.42503e-07 Force max component initial, final = 0.00451239 1.67305e-07 Final line search alpha, max atom move = 0.5 8.36525e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.639 | 9.639 | 9.639 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14572 | 0.14572 | 0.14572 | 0.0 | 1.45 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.01 Other | | 0.2472 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146581 ave 146581 max 146581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146581 Ave neighs/atom = 1263.63 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 : 319964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319964 -3.0403248 -3.0403248 -1.8767651 0.58989513 -0.25163524 -5.9685551 -3.0403248 0 320000 -3.0403396 -3.0403396 0.89334356 1.2021416 0.93618138 0.54170766 -3.0403396 0 320100 -3.0403411 -3.0403411 0.048136883 -0.020955166 0.0036320135 0.1617338 -3.0403411 0 320200 -3.0403413 -3.0403413 -0.046581963 -0.083706497 -0.056862869 0.00082347751 -3.0403413 0 320300 -3.0403413 -3.0403413 -0.013814025 -0.0051694848 -0.0031223563 -0.033150234 -3.0403413 0 320400 -3.0403413 -3.0403413 0.0036626348 0.00085355199 0.014329062 -0.0041947099 -3.0403413 0 320500 -3.0403413 -3.0403413 -0.00038472648 -0.00049556251 -0.00025369143 -0.00040492551 -3.0403413 0 320600 -3.0403413 -3.0403413 9.6804705e-05 0.00011194942 -6.4586951e-06 0.00018492339 -3.0403413 0 320670 -3.0403413 -3.0403413 -4.1998553e-08 -6.133563e-07 3.4697065e-07 1.4038999e-07 -3.0403413 0 Loop time of 20.3733 on 1 procs for 706 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04032483387 -3.04034128864 -3.04034128864 Force two-norm initial, final = 0.00851755 1.66496e-08 Force max component initial, final = 0.00820183 3.10061e-09 Final line search alpha, max atom move = 0.5 1.55031e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.649 | 19.649 | 19.649 | 0.0 | 96.45 Neigh | 0.005409 | 0.005409 | 0.005409 | 0.0 | 0.03 Comm | 0.23387 | 0.23387 | 0.23387 | 0.0 | 1.15 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.033144 | 0.033144 | 0.033144 | 0.0 | 0.16 Other | | 0.4512 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146580 ave 146580 max 146580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146580 Ave neighs/atom = 1263.62 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320670 -3.0410264 -3.0410264 -2.7032663 0.82957288 -0.35183158 -8.5875401 -3.0410264 0 320700 -3.0410558 -3.0410558 0.3117518 0.034520511 0.56810527 0.33262962 -3.0410558 0 320800 -3.0410595 -3.0410595 -0.18981761 -0.23589198 -0.018116739 -0.31544411 -3.0410595 0 320900 -3.0410601 -3.0410601 0.081889707 0.14765976 0.088184755 0.0098246075 -3.0410601 0 321000 -3.0410601 -3.0410601 -0.041670507 -0.076752547 -0.061173189 0.012914215 -3.0410601 0 321100 -3.0410601 -3.0410601 -0.0056265779 -0.0051001073 -0.0080786278 -0.0037009985 -3.0410601 0 321200 -3.0410601 -3.0410601 -0.00049750015 -0.00030958624 -0.00074394333 -0.00043897087 -3.0410601 0 321205 -3.0410601 -3.0410601 0.00051378896 0.00075251589 0.00027973116 0.00050911982 -3.0410601 0 Loop time of 14.4009 on 1 procs for 535 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 = -3.04102644131 -3.04106013396 -3.04106013396 Force two-norm initial, final = 0.0122417 1.34526e-06 Force max component initial, final = 0.0117989 1.03367e-06 Final line search alpha, max atom move = 1 1.03367e-06 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.924 | 13.924 | 13.924 | 0.0 | 96.69 Neigh | 0.0043411 | 0.0043411 | 0.0043411 | 0.0 | 0.03 Comm | 0.14337 | 0.14337 | 0.14337 | 0.0 | 1.00 Output | 0.0080502 | 0.0080502 | 0.0080502 | 0.0 | 0.06 Modify | 0.0016317 | 0.0016317 | 0.0016317 | 0.0 | 0.01 Other | | 0.3198 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146740 ave 146740 max 146740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146740 Ave neighs/atom = 1265 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321205 -3.0419591 -3.0419591 -3.5307861 1.003393 -0.45698577 -11.138765 -3.0419591 0 321300 -3.0420148 -3.0420148 0.037757937 0.34681269 -0.11898898 -0.1145499 -3.0420148 0 321400 -3.0420159 -3.0420159 0.15483292 0.29100568 0.093745118 0.079747957 -3.0420159 0 321500 -3.0420161 -3.0420161 -0.065278346 -0.075178031 -0.12492254 0.0042655356 -3.0420161 0 321600 -3.0420162 -3.0420162 0.00078300367 -0.00096611066 0.00076750382 0.0025476178 -3.0420162 0 321700 -3.0420162 -3.0420162 -2.4735422e-05 -5.681586e-05 -3.8315222e-05 2.0924816e-05 -3.0420162 0 321711 -3.0420162 -3.0420162 -7.2575629e-05 -8.7500124e-05 -0.00012091674 -9.3100288e-06 -3.0420162 0 Loop time of 13.905 on 1 procs for 506 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04195910223 -3.04201617491 -3.04201617491 Force two-norm initial, final = 0.015865 2.48761e-07 Force max component initial, final = 0.0153008 1.66054e-07 Final line search alpha, max atom move = 0.5 8.30272e-08 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.424 | 13.424 | 13.424 | 0.0 | 96.54 Neigh | 0.0052917 | 0.0052917 | 0.0052917 | 0.0 | 0.04 Comm | 0.1726 | 0.1726 | 0.1726 | 0.0 | 1.24 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0019691 | 0.0019691 | 0.0019691 | 0.0 | 0.01 Other | | 0.3007 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146762 ave 146762 max 146762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146762 Ave neighs/atom = 1265.19 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 : 321711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321711 -3.0431282 -3.0431282 -4.3501993 1.113552 -0.56320177 -13.600948 -3.0431282 0 321800 -3.0432132 -3.0432132 -0.018871889 -0.18690138 -0.092968321 0.22325403 -3.0432132 0 321900 -3.0432142 -3.0432142 0.03162873 -0.0014190069 0.09330589 0.0029993066 -3.0432142 0 322000 -3.0432143 -3.0432143 0.010058103 0.010173404 0.046926453 -0.026925549 -3.0432143 0 322100 -3.0432143 -3.0432143 -0.00092381613 -0.00076585883 -1.2005507e-05 -0.0019935841 -3.0432143 0 322200 -3.0432143 -3.0432143 -0.00053897841 0.00020918569 -0.0008445119 -0.00098160902 -3.0432143 0 322300 -3.0432143 -3.0432143 -2.3509195e-07 -3.1273529e-07 -4.5079008e-07 5.8249523e-08 -3.0432143 0 322400 -3.0432143 -3.0432143 -4.4314049e-09 -9.129373e-09 -1.8620936e-09 -2.3027479e-09 -3.0432143 0 322487 -3.0432143 -3.0432143 3.6185122e-09 4.3355504e-09 2.6321318e-09 3.8878544e-09 -3.0432143 0 Loop time of 20.3778 on 1 procs for 776 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 = -3.04312822048 -3.04321430693 -3.04321430693 Force two-norm initial, final = 0.0193564 8.86386e-12 Force max component initial, final = 0.0186776 5.95143e-12 Final line search alpha, max atom move = 1 5.95143e-12 Iterations, force evaluations = 776 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.672 | 19.672 | 19.672 | 0.0 | 96.54 Neigh | 0.0044229 | 0.0044229 | 0.0044229 | 0.0 | 0.02 Comm | 0.24216 | 0.24216 | 0.24216 | 0.0 | 1.19 Output | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.00 Modify | 0.01499 | 0.01499 | 0.01499 | 0.0 | 0.07 Other | | 0.4437 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146895 ave 146895 max 146895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146895 Ave neighs/atom = 1266.34 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 : 322487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322487 -3.0445345 -3.0445345 -5.1147688 1.1538039 -0.63866841 -15.859442 -3.0445345 0 322500 -3.0446318 -3.0446318 -4.8348855 -4.2441792 -4.7493018 -5.5111754 -3.0446318 0 322600 -3.0446533 -3.0446533 -0.56147836 -0.84585214 -0.87979849 0.041215549 -3.0446533 0 322700 -3.0446536 -3.0446536 -0.096046724 -0.039913261 -0.15362775 -0.094599161 -3.0446536 0 322800 -3.0446537 -3.0446537 0.0022550573 -0.0073316606 0.0058655584 0.008231274 -3.0446537 0 322900 -3.0446537 -3.0446537 -0.0001638558 -0.0012206486 2.560632e-05 0.00070347494 -3.0446537 0 322930 -3.0446537 -3.0446537 -5.5131728e-05 0.00019000542 -0.00012005159 -0.00023534902 -3.0446537 0 Loop time of 12.8188 on 1 procs for 443 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 = -3.04453448718 -3.04465366102 -3.04465366102 Force two-norm initial, final = 0.0225562 4.57084e-07 Force max component initial, final = 0.0217713 3.23084e-07 Final line search alpha, max atom move = 0.5 1.61542e-07 Iterations, force evaluations = 443 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.388 | 12.388 | 12.388 | 0.0 | 96.64 Neigh | 0.0060627 | 0.0060627 | 0.0060627 | 0.0 | 0.05 Comm | 0.13605 | 0.13605 | 0.13605 | 0.0 | 1.06 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0015175 | 0.0015175 | 0.0015175 | 0.0 | 0.01 Other | | 0.2871 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146971 ave 146971 max 146971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146971 Ave neighs/atom = 1266.99 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322930 -3.0461666 -3.0461666 -5.8046651 1.0849675 -0.68371719 -17.815246 -3.0461666 0 323000 -3.0463174 -3.0463174 0.41608072 1.4233069 0.60490355 -0.77996827 -3.0463174 0 323100 -3.0463197 -3.0463197 -0.05027062 -0.012492032 -0.058696915 -0.079622913 -3.0463197 0 323200 -3.0463197 -3.0463197 -0.0070416125 0.022029241 -0.015354879 -0.0277992 -3.0463197 0 323300 -3.0463197 -3.0463197 -0.0081157633 -0.004108446 -0.0077917319 -0.012447112 -3.0463197 0 323400 -3.0463197 -3.0463197 0.00027303449 1.8165039e-05 0.00032771077 0.00047322767 -3.0463197 0 323500 -3.0463197 -3.0463197 -3.0385341e-06 -0.00010500064 0.00035372976 -0.00025784472 -3.0463197 0 323600 -3.0463197 -3.0463197 -8.243882e-06 -1.0651609e-05 -1.0499144e-05 -3.5808927e-06 -3.0463197 0 323700 -3.0463197 -3.0463197 -9.3638171e-07 6.9651946e-06 -1.405743e-05 4.2830898e-06 -3.0463197 0 323800 -3.0463197 -3.0463197 -2.1612747e-06 -3.2770252e-06 -9.1716341e-08 -3.1150825e-06 -3.0463197 0 323900 -3.0463197 -3.0463197 -2.2199927e-08 8.4879246e-08 -3.3523034e-07 1.8375131e-07 -3.0463197 0 323987 -3.0463197 -3.0463197 3.9521345e-10 9.4302929e-10 7.9599201e-10 -5.5338096e-10 -3.0463197 0 Loop time of 31.581 on 1 procs for 1057 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04616657457 -3.046319722 -3.046319722 Force two-norm initial, final = 0.0253203 6.91371e-11 Force max component initial, final = 0.024446 1.78231e-11 Final line search alpha, max atom move = 0.5 8.91157e-12 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.492 | 30.492 | 30.492 | 0.0 | 96.55 Neigh | 0.012998 | 0.012998 | 0.012998 | 0.0 | 0.04 Comm | 0.35273 | 0.35273 | 0.35273 | 0.0 | 1.12 Output | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.00 Modify | 0.0044618 | 0.0044618 | 0.0044618 | 0.0 | 0.01 Other | | 0.718 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146943 ave 146943 max 146943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146943 Ave neighs/atom = 1266.75 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323987 -3.0479903 -3.0479903 -6.3279762 0.89542237 -0.6728458 -19.206505 -3.0479903 0 324000 -3.0481399 -3.0481399 0.45008419 -0.7199688 2.0637697 0.0064516432 -3.0481399 0 324100 -3.0481702 -3.0481702 -0.57149613 -0.25011133 -0.4838473 -0.98052976 -3.0481702 0 324200 -3.0481714 -3.0481714 0.13912015 0.21038442 0.16978323 0.037192797 -3.0481714 0 324300 -3.0481719 -3.0481719 -0.021558975 -0.088622845 -0.054198226 0.078144145 -3.0481719 0 324400 -3.0481721 -3.0481721 -0.0014411737 -0.0019808132 0.00061000237 -0.0029527103 -3.0481721 0 324500 -3.0481721 -3.0481721 -0.0013710088 0.00073035756 -0.0034331854 -0.0014101986 -3.0481721 0 324600 -3.0481721 -3.0481721 -3.6272539e-05 -6.9028374e-05 -6.7906135e-05 2.8116893e-05 -3.0481721 0 324694 -3.0481721 -3.0481721 2.251288e-08 -6.1398341e-08 1.5493454e-07 -2.5997561e-08 -3.0481721 0 Loop time of 17.7656 on 1 procs for 707 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04799026354 -3.04817209673 -3.04817209673 Force two-norm initial, final = 0.0272831 2.35203e-09 Force max component initial, final = 0.0263429 4.43704e-10 Final line search alpha, max atom move = 0.5 2.21852e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.174 | 17.174 | 17.174 | 0.0 | 96.67 Neigh | 0.017097 | 0.017097 | 0.017097 | 0.0 | 0.10 Comm | 0.17961 | 0.17961 | 0.17961 | 0.0 | 1.01 Output | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.00 Modify | 0.0021782 | 0.0021782 | 0.0021782 | 0.0 | 0.01 Other | | 0.3917 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147167 ave 147167 max 147167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147167 Ave neighs/atom = 1268.68 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 : 324694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324694 -3.0499306 -3.0499306 -6.5710495 0.5837689 -0.58218536 -19.714732 -3.0499306 0 324700 -3.050062 -3.050062 -0.3808974 -0.71154288 -1.0498798 0.6187305 -3.050062 0 324800 -3.050118 -3.050118 -0.17730502 0.48704174 -1.0751517 0.056194934 -3.050118 0 324900 -3.0501244 -3.0501244 -0.18822039 -0.11725321 0.18122145 -0.62862942 -3.0501244 0 325000 -3.0501256 -3.0501256 -0.19138213 -0.20227479 -0.18132078 -0.19055082 -3.0501256 0 325100 -3.0501258 -3.0501258 0.012576866 0.017360285 0.020597367 -0.00022705206 -3.0501258 0 325200 -3.0501258 -3.0501258 3.8146659e-05 -0.00084610678 0.0039724817 -0.0030119349 -3.0501258 0 325300 -3.0501258 -3.0501258 -5.5193149e-05 0.00051814965 -0.00034574616 -0.00033798294 -3.0501258 0 325388 -3.0501258 -3.0501258 -6.1588048e-06 -1.2916535e-05 -1.5378494e-05 9.818614e-06 -3.0501258 0 Loop time of 15.9133 on 1 procs for 694 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04993059157 -3.05012580019 -3.05012580019 Force two-norm initial, final = 0.027994 3.52795e-08 Force max component initial, final = 0.0270266 2.10729e-08 Final line search alpha, max atom move = 1 2.10729e-08 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.392 | 15.392 | 15.392 | 0.0 | 96.72 Neigh | 0.025174 | 0.025174 | 0.025174 | 0.0 | 0.16 Comm | 0.17764 | 0.17764 | 0.17764 | 0.0 | 1.12 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.00 Modify | 0.0019972 | 0.0019972 | 0.0019972 | 0.0 | 0.01 Other | | 0.3161 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147112 ave 147112 max 147112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147112 Ave neighs/atom = 1268.21 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 : 325388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325388 -3.0518497 -3.0518497 -6.3644881 0.096395 -0.34589894 -18.84396 -3.0518497 0 325400 -3.0520001 -3.0520001 4.7532097 1.6733676 2.5181726 10.068089 -3.0520001 0 325500 -3.0520292 -3.0520292 0.077277528 0.030240295 0.25287202 -0.051279727 -3.0520292 0 325600 -3.0520302 -3.0520302 -0.17773817 -0.23250759 -0.10438926 -0.19631764 -3.0520302 0 325700 -3.0520306 -3.0520306 0.059660694 0.07696059 0.029062013 0.07295948 -3.0520306 0 325800 -3.0520309 -3.0520309 -0.015926461 -0.010249873 -0.017294105 -0.020235406 -3.0520309 0 325900 -3.0520309 -3.0520309 -0.0015477918 -0.0016881537 -0.0042813353 0.0013261137 -3.0520309 0 326000 -3.0520309 -3.0520309 -0.00015993064 -5.4599298e-05 -0.00013142668 -0.00029376593 -3.0520309 0 326094 -3.0520309 -3.0520309 -2.4311849e-06 -2.8365506e-06 -2.3475166e-06 -2.1094875e-06 -3.0520309 0 Loop time of 20.9157 on 1 procs for 706 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05184967151 -3.05203092238 -3.05203092238 Force two-norm initial, final = 0.0267543 5.7076e-08 Force max component initial, final = 0.02582 1.38261e-08 Final line search alpha, max atom move = 0.5 6.91307e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.383 | 20.383 | 20.383 | 0.0 | 97.45 Neigh | 0.038875 | 0.038875 | 0.038875 | 0.0 | 0.19 Comm | 0.15938 | 0.15938 | 0.15938 | 0.0 | 0.76 Output | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.00 Modify | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.01 Other | | 0.3319 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147177 ave 147177 max 147177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147177 Ave neighs/atom = 1268.77 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 : 326094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326094 -3.0535331 -3.0535331 -5.5017397 -0.53880471 0.087096527 -16.053511 -3.0535331 0 326100 -3.0536235 -3.0536235 0.54311058 -0.0057042566 0.2939739 1.3410621 -3.0536235 0 326200 -3.0536658 -3.0536658 -0.74547439 -0.89804105 -0.70152171 -0.63686042 -3.0536658 0 326300 -3.0536669 -3.0536669 -0.16670882 -0.16277273 -0.1828446 -0.15450913 -3.0536669 0 326400 -3.0536669 -3.0536669 -0.087038453 -0.087972829 -0.090159905 -0.082982623 -3.0536669 0 326500 -3.053667 -3.053667 0.033855468 -0.067003378 0.0813677 0.087202081 -3.053667 0 326600 -3.053667 -3.053667 -0.0020856329 -0.022136949 0.0080818294 0.0077982205 -3.053667 0 326700 -3.053667 -3.053667 0.00046315414 -0.0019735004 0.00231553 0.0010474328 -3.053667 0 326800 -3.053667 -3.053667 3.4226779e-05 3.5351996e-05 3.4954263e-05 3.2374079e-05 -3.053667 0 326831 -3.053667 -3.053667 1.6721684e-06 3.0892155e-06 8.6125769e-06 -6.6852872e-06 -3.053667 0 Loop time of 20.7047 on 1 procs for 737 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05353309215 -3.0536669993 -3.0536669993 Force two-norm initial, final = 0.0228216 3.11887e-08 Force max component initial, final = 0.0219863 1.17912e-08 Final line search alpha, max atom move = 0.5 5.89559e-09 Iterations, force evaluations = 737 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.158 | 20.158 | 20.158 | 0.0 | 97.36 Neigh | 0.0051639 | 0.0051639 | 0.0051639 | 0.0 | 0.02 Comm | 0.19069 | 0.19069 | 0.19069 | 0.0 | 0.92 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0019639 | 0.0019639 | 0.0019639 | 0.0 | 0.01 Other | | 0.3486 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147318 ave 147318 max 147318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147318 Ave neighs/atom = 1269.98 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 : 326831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326831 -3.054713 -3.054713 -3.8069368 -1.2404224 0.73832606 -10.918714 -3.054713 0 326900 -3.0547774 -3.0547774 -0.073228289 -0.0097910772 0.086184253 -0.29607804 -3.0547774 0 327000 -3.0547795 -3.0547795 0.046703876 0.028105694 -0.0075634529 0.11956939 -3.0547795 0 327100 -3.0547798 -3.0547798 -0.059455798 -0.044037035 -0.046658577 -0.087671782 -3.0547798 0 327200 -3.0547799 -3.0547799 0.010076233 0.021698611 -0.014794966 0.023325055 -3.0547799 0 327300 -3.0547799 -3.0547799 -0.0045826258 -0.0075803905 -0.00067045491 -0.005497032 -3.0547799 0 327400 -3.0547799 -3.0547799 0.0030385386 -0.0034330995 0.0086032043 0.003945511 -3.0547799 0 327500 -3.0547799 -3.0547799 -0.0010870228 0.00032978407 -0.00093301002 -0.0026578425 -3.0547799 0 327535 -3.0547799 -3.0547799 2.2898068e-05 7.0164616e-05 -1.2401747e-05 1.0931335e-05 -3.0547799 0 Loop time of 17.8605 on 1 procs for 704 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0547129768 -3.05477988428 -3.05477988428 Force two-norm initial, final = 0.0156943 2.86226e-07 Force max component initial, final = 0.0149481 9.60301e-08 Final line search alpha, max atom move = 0.5 4.80151e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.641 | 16.641 | 16.641 | 0.0 | 93.17 Neigh | 0.021405 | 0.021405 | 0.021405 | 0.0 | 0.12 Comm | 0.29373 | 0.29373 | 0.29373 | 0.0 | 1.64 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.067223 | 0.067223 | 0.067223 | 0.0 | 0.38 Other | | 0.8366 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147182 ave 147182 max 147182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147182 Ave neighs/atom = 1268.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327535 -3.055159 -3.055159 -1.4233924 -1.9282316 1.5288713 -3.870817 -3.055159 0 327600 -3.0551752 -3.0551752 -0.019246824 0.14341383 0.32316937 -0.52432367 -3.0551752 0 327700 -3.055176 -3.055176 0.24956339 0.23002294 0.23523064 0.28343659 -3.055176 0 327800 -3.0551763 -3.0551763 -0.024668963 -0.13352514 -0.13606382 0.19558206 -3.0551763 0 327900 -3.0551764 -3.0551764 -0.0078665435 -0.017498859 0.0051164627 -0.011217234 -3.0551764 0 328000 -3.0551764 -3.0551764 -0.00025671626 -0.00012315276 1.7025383e-05 -0.00066402141 -3.0551764 0 328100 -3.0551764 -3.0551764 -2.0565211e-07 4.1986376e-08 -8.423005e-08 -5.7471266e-07 -3.0551764 0 328200 -3.0551764 -3.0551764 -2.4958213e-09 6.1749614e-09 -7.9875135e-09 -5.6749116e-09 -3.0551764 0 328243 -3.0551764 -3.0551764 1.0494328e-11 2.8351324e-10 -3.7393709e-10 1.2190684e-10 -3.0551764 0 Loop time of 14.1212 on 1 procs for 708 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0551590056 -3.05517638145 -3.05517638145 Force two-norm initial, final = 0.00666919 7.20579e-13 Force max component initial, final = 0.00529795 5.11723e-13 Final line search alpha, max atom move = 0.5 2.55862e-13 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.788 | 13.788 | 13.788 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10066 | 0.10066 | 0.10066 | 0.0 | 0.71 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.0014634 | 0.0014634 | 0.0014634 | 0.0 | 0.01 Other | | 0.231 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 328243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328243 -3.0548102 -3.0548102 1.2612455 -2.4249559 2.3133195 3.895373 -3.0548102 0 328300 -3.0548253 -3.0548253 -0.52733618 -0.84365339 -0.39870356 -0.33965158 -3.0548253 0 328400 -3.0548258 -3.0548258 -0.0058636942 -0.04628425 0.0014357825 0.027257385 -3.0548258 0 328500 -3.0548259 -3.0548259 0.035332016 -0.0047136269 0.044162496 0.066547178 -3.0548259 0 328600 -3.0548259 -3.0548259 -0.00032743658 -0.0023519312 -0.0010302153 0.0023998368 -3.0548259 0 328639 -3.0548259 -3.0548259 -8.2562385e-06 0.00047601967 0.00045557951 -0.00095636789 -3.0548259 0 Loop time of 8.31179 on 1 procs for 396 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05481015504 -3.05482591234 -3.05482591234 Force two-norm initial, final = 0.00738031 1.6101e-06 Force max component initial, final = 0.00533107 1.30882e-06 Final line search alpha, max atom move = 1 1.30882e-06 Iterations, force evaluations = 396 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1154 | 8.1154 | 8.1154 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061184 | 0.061184 | 0.061184 | 0.0 | 0.74 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.01 Other | | 0.1342 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147278 ave 147278 max 147278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147278 Ave neighs/atom = 1269.64 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 : 328639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328639 -3.0538219 -3.0538219 3.5535154 -2.7455364 2.8686147 10.537468 -3.0538219 0 328700 -3.0538745 -3.0538745 -0.25449403 -0.43967818 -0.53319449 0.2093906 -3.0538745 0 328800 -3.0538753 -3.0538753 0.0071908391 -0.0073474821 0.017138072 0.011781927 -3.0538753 0 328900 -3.0538754 -3.0538754 -0.043154175 -0.064442162 -0.07511624 0.010095878 -3.0538754 0 329000 -3.0538754 -3.0538754 -1.4096522e-05 -0.00049619112 0.00032033843 0.00013356312 -3.0538754 0 329100 -3.0538754 -3.0538754 -0.00104496 -0.0015618465 -0.0017716573 0.00019862391 -3.0538754 0 329200 -3.0538754 -3.0538754 5.0162483e-08 7.4777092e-07 -2.759883e-06 2.1625995e-06 -3.0538754 0 329232 -3.0538754 -3.0538754 -2.2791537e-06 -1.751213e-06 -2.0553043e-06 -3.0309439e-06 -3.0538754 0 Loop time of 14.3236 on 1 procs for 593 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 = -3.0538219078 -3.05387536198 -3.05387536198 Force two-norm initial, final = 0.015976 5.58558e-09 Force max component initial, final = 0.0144223 4.14812e-09 Final line search alpha, max atom move = 1 4.14812e-09 Iterations, force evaluations = 593 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.027 | 14.027 | 14.027 | 0.0 | 97.93 Neigh | 0.0092211 | 0.0092211 | 0.0092211 | 0.0 | 0.06 Comm | 0.085634 | 0.085634 | 0.085634 | 0.0 | 0.60 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.01 Other | | 0.1998 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 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 : 329232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329232 -3.0524701 -3.0524701 5.044491 -2.8042339 3.0853891 14.852318 -3.0524701 0 329300 -3.0525633 -3.0525633 0.12491231 0.42471082 -0.072373098 0.022399222 -3.0525633 0 329400 -3.052565 -3.052565 -0.11421529 0.0035137267 -0.19862181 -0.1475378 -3.052565 0 329500 -3.0525651 -3.0525651 -0.013020927 -0.094047965 0.03834915 0.016636034 -3.0525651 0 329600 -3.0525651 -3.0525651 -0.00214287 -0.001041205 0.0040997862 -0.009487191 -3.0525651 0 329700 -3.0525651 -3.0525651 -0.00047852347 -0.0021284358 2.1062036e-05 0.0006718034 -3.0525651 0 329800 -3.0525651 -3.0525651 -0.00038150246 -0.0010470455 -0.0014127877 0.0013153259 -3.0525651 0 329900 -3.0525651 -3.0525651 -8.9730636e-06 7.3726027e-05 -0.00023363654 0.00013299132 -3.0525651 0 329938 -3.0525651 -3.0525651 -1.0210383e-08 -6.0818883e-07 -3.5179135e-08 6.1273681e-07 -3.0525651 0 Loop time of 14.5568 on 1 procs for 706 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05247012567 -3.05256509337 -3.05256509337 Force two-norm initial, final = 0.0218654 1.70778e-08 Force max component initial, final = 0.0203322 5.14238e-09 Final line search alpha, max atom move = 0.5 2.57119e-09 Iterations, force evaluations = 706 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.208 | 14.208 | 14.208 | 0.0 | 97.61 Neigh | 0.010349 | 0.010349 | 0.010349 | 0.0 | 0.07 Comm | 0.10221 | 0.10221 | 0.10221 | 0.0 | 0.70 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.0016294 | 0.0016294 | 0.0016294 | 0.0 | 0.01 Other | | 0.2338 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 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 : 329938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329938 -3.0514105 -3.0514105 4.2415974 0.87307435 -0.38733056 12.239048 -3.0514105 0 330000 -3.0514683 -3.0514683 0.39009178 0.37937436 0.14918394 0.64171704 -3.0514683 0 330100 -3.0514727 -3.0514727 0.14401041 0.2112101 0.21600085 0.0048202951 -3.0514727 0 330200 -3.0514737 -3.0514737 0.098524363 0.12653157 0.10160196 0.06743956 -3.0514737 0 330300 -3.0514743 -3.0514743 -0.0050570992 0.06790667 0.15487267 -0.23795064 -3.0514743 0 330400 -3.0514743 -3.0514743 0.0045484833 0.012840095 -0.0050665488 0.0058719041 -3.0514743 0 330500 -3.0514743 -3.0514743 0.00080676163 0.0019187193 0.0033115369 -0.0028099713 -3.0514743 0 330600 -3.0514743 -3.0514743 4.6987504e-05 -0.00010354108 -0.00010661308 0.00035111667 -3.0514743 0 330645 -3.0514743 -3.0514743 -2.4259479e-07 -3.0582396e-06 3.4289784e-06 -1.0985232e-06 -3.0514743 0 Loop time of 18.0071 on 1 procs for 707 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 = -3.051410467 -3.05147427321 -3.05147427321 Force two-norm initial, final = 0.017433 6.26822e-08 Force max component initial, final = 0.0167598 1.36215e-08 Final line search alpha, max atom move = 0.5 6.81076e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.551 | 17.551 | 17.551 | 0.0 | 97.47 Neigh | 0.011973 | 0.011973 | 0.011973 | 0.0 | 0.07 Comm | 0.12033 | 0.12033 | 0.12033 | 0.0 | 0.67 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.01 Other | | 0.3216 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147150 ave 147150 max 147150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147150 Ave neighs/atom = 1268.53 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 : 330645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330645 -3.0498327 -3.0498327 5.979201 -2.4062416 2.5483398 17.795505 -3.0498327 0 330700 -3.0499558 -3.0499558 -0.46566803 -0.6859509 -0.60261941 -0.10843379 -3.0499558 0 330800 -3.0499614 -3.0499614 -0.22647702 -0.278294 -0.25885089 -0.14228616 -3.0499614 0 330900 -3.0499616 -3.0499616 -0.055353812 -0.049306896 -0.056992284 -0.059762256 -3.0499616 0 331000 -3.0499616 -3.0499616 0.0062152542 0.0055686865 0.0065660411 0.0065110349 -3.0499616 0 331100 -3.0499616 -3.0499616 0.0026948369 -0.021026383 -0.0070492821 0.036160176 -3.0499616 0 331200 -3.0499616 -3.0499616 -0.00010993137 -0.00014612572 -0.00017638581 -7.2825836e-06 -3.0499616 0 331300 -3.0499616 -3.0499616 -0.00016594938 8.0170198e-05 -7.7232404e-05 -0.00050078594 -3.0499616 0 331354 -3.0499616 -3.0499616 -3.5293647e-06 -1.1637608e-05 4.465377e-06 -3.4158635e-06 -3.0499616 0 Loop time of 17.0166 on 1 procs for 709 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 = -3.04983274437 -3.0499616281 -3.0499616281 Force two-norm initial, final = 0.0257169 3.03965e-08 Force max component initial, final = 0.0243751 1.59484e-08 Final line search alpha, max atom move = 0.5 7.9742e-09 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.498 | 16.498 | 16.498 | 0.0 | 96.95 Neigh | 0.027383 | 0.027383 | 0.027383 | 0.0 | 0.16 Comm | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.88 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0015836 | 0.0015836 | 0.0015836 | 0.0 | 0.01 Other | | 0.3399 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147122 ave 147122 max 147122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147122 Ave neighs/atom = 1268.29 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 : 331354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331354 -3.0484167 -3.0484167 5.6999569 -2.226455 2.2922353 17.034091 -3.0484167 0 331400 -3.0485294 -3.0485294 -0.77359063 -1.7301594 0.8146493 -1.4052618 -3.0485294 0 331500 -3.0485331 -3.0485331 -0.0036641072 -0.0054700479 0.033113921 -0.038636194 -3.0485331 0 331600 -3.0485336 -3.0485336 -0.0070715149 -0.010987134 0.015758925 -0.025986336 -3.0485336 0 331700 -3.0485337 -3.0485337 -0.012483104 -0.0046822134 -0.017678409 -0.015088689 -3.0485337 0 331800 -3.0485337 -3.0485337 -0.0027255294 -0.0083145432 0.00068196218 -0.0005440073 -3.0485337 0 331844 -3.0485337 -3.0485337 -0.00032367141 -0.0011201881 0.00014520298 3.9708543e-06 -3.0485337 0 Loop time of 10.9776 on 1 procs for 490 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04841671173 -3.04853368643 -3.04853368643 Force two-norm initial, final = 0.0245709 1.64032e-06 Force max component initial, final = 0.0233409 1.53564e-06 Final line search alpha, max atom move = 1 1.53564e-06 Iterations, force evaluations = 490 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.653 | 10.653 | 10.653 | 0.0 | 97.04 Neigh | 0.015923 | 0.015923 | 0.015923 | 0.0 | 0.15 Comm | 0.10015 | 0.10015 | 0.10015 | 0.0 | 0.91 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.01 Other | | 0.2073 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146978 ave 146978 max 146978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146978 Ave neighs/atom = 1267.05 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 : 331844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331844 -3.0471841 -3.0471841 5.0334687 -1.9708823 1.9359901 15.135298 -3.0471841 0 331900 -3.0472728 -3.0472728 -0.19605727 -0.1118289 -0.22241407 -0.25392883 -3.0472728 0 332000 -3.0472762 -3.0472762 -0.091823876 -0.21426263 0.02855835 -0.08976735 -3.0472762 0 332100 -3.0472765 -3.0472765 -0.032216069 -0.019576131 -0.021940024 -0.055132051 -3.0472765 0 332200 -3.0472765 -3.0472765 -0.01385955 -0.013219796 -0.01429479 -0.014064065 -3.0472765 0 332300 -3.0472766 -3.0472766 -0.0030758649 -0.0094315089 0.0040654817 -0.0038615676 -3.0472766 0 332400 -3.0472766 -3.0472766 0.0004161718 0.00081946817 2.0582564e-05 0.00040846466 -3.0472766 0 332500 -3.0472766 -3.0472766 0.00017275227 0.00025286577 2.1450333e-05 0.00024394071 -3.0472766 0 332553 -3.0472766 -3.0472766 -1.1428864e-07 5.7053045e-07 -1.9539196e-06 1.0405232e-06 -3.0472766 0 Loop time of 15.8466 on 1 procs for 709 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 = -3.04718412377 -3.04727655176 -3.04727655176 Force two-norm initial, final = 0.0218104 2.5446e-08 Force max component initial, final = 0.0207466 4.88409e-09 Final line search alpha, max atom move = 0.5 2.44205e-09 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.474 | 15.474 | 15.474 | 0.0 | 97.65 Neigh | 0.015272 | 0.015272 | 0.015272 | 0.0 | 0.10 Comm | 0.10794 | 0.10794 | 0.10794 | 0.0 | 0.68 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0015945 | 0.0015945 | 0.0015945 | 0.0 | 0.01 Other | | 0.2475 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146898 ave 146898 max 146898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146898 Ave neighs/atom = 1266.36 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 : 332553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332553 -3.0461701 -3.0461701 4.1640168 -1.6391148 1.5474109 12.583754 -3.0461701 0 332600 -3.0462317 -3.0462317 -0.54379928 -1.0341379 -0.34778484 -0.24947507 -3.0462317 0 332700 -3.0462341 -3.0462341 -0.095869278 -0.12211193 -0.026164201 -0.1393317 -3.0462341 0 332800 -3.0462346 -3.0462346 -0.059017425 -0.039162121 -0.082691363 -0.055198791 -3.0462346 0 332900 -3.0462347 -3.0462347 -0.025055553 -0.0069760983 -0.053579248 -0.014611314 -3.0462347 0 333000 -3.0462348 -3.0462348 -0.015721885 -0.012853282 -0.01518326 -0.019129113 -3.0462348 0 333100 -3.0462348 -3.0462348 -0.007596542 -0.012558713 -0.0021902525 -0.0080406603 -3.0462348 0 333200 -3.0462348 -3.0462348 -0.00013455458 -0.0030574008 0.0014115415 0.0012421955 -3.0462348 0 333276 -3.0462348 -3.0462348 0.00018000934 -0.00025006314 0.00058321631 0.00020687484 -3.0462348 0 Loop time of 16.4363 on 1 procs for 723 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04617008682 -3.04623479791 -3.04623479791 Force two-norm initial, final = 0.0181249 9.86378e-07 Force max component initial, final = 0.0172548 7.99905e-07 Final line search alpha, max atom move = 0.5 3.99952e-07 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.025 | 16.025 | 16.025 | 0.0 | 97.50 Neigh | 0.010021 | 0.010021 | 0.010021 | 0.0 | 0.06 Comm | 0.11314 | 0.11314 | 0.11314 | 0.0 | 0.69 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0015211 | 0.0015211 | 0.0015211 | 0.0 | 0.01 Other | | 0.2858 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146826 ave 146826 max 146826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146826 Ave neighs/atom = 1265.74 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 : 333276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333276 -3.0453892 -3.0453892 3.2006503 -1.2999764 1.1632079 9.7387193 -3.0453892 0 333300 -3.0454255 -3.0454255 -0.11528399 -0.17189038 0.16224099 -0.33620258 -3.0454255 0 333400 -3.0454288 -3.0454288 -0.0062409494 -0.015633395 -0.016271017 0.013181564 -3.0454288 0 333500 -3.0454288 -3.0454288 0.013684434 0.023056551 0.023327909 -0.0053311567 -3.0454288 0 333600 -3.0454288 -3.0454288 0.00053730298 0.00060604214 -0.00053036164 0.0015362284 -3.0454288 0 333636 -3.0454288 -3.0454288 -6.378264e-07 3.0676497e-06 -1.1403582e-05 6.4224536e-06 -3.0454288 0 Loop time of 8.57139 on 1 procs for 360 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04538921115 -3.04542882211 -3.04542882211 Force two-norm initial, final = 0.0140309 1.56391e-07 Force max component initial, final = 0.0133575 4.16475e-08 Final line search alpha, max atom move = 0.5 2.08238e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3612 | 8.3612 | 8.3612 | 0.0 | 97.55 Neigh | 0.010781 | 0.010781 | 0.010781 | 0.0 | 0.13 Comm | 0.055081 | 0.055081 | 0.055081 | 0.0 | 0.64 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.01 Other | | 0.1433 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146906 ave 146906 max 146906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146906 Ave neighs/atom = 1266.43 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 : 333636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333636 -3.0448458 -3.0448458 2.2354002 -0.88891463 0.80206291 6.7930524 -3.0448458 0 333700 -3.0448653 -3.0448653 -0.33612604 -0.24474148 -0.33349012 -0.43014653 -3.0448653 0 333800 -3.0448658 -3.0448658 -0.0044027416 -0.020431674 -0.0028086 0.010032049 -3.0448658 0 333900 -3.0448659 -3.0448659 0.0014219152 0.0010762944 -0.0039514754 0.0071409265 -3.0448659 0 334000 -3.0448659 -3.0448659 -0.01168732 -0.011674141 -0.013275555 -0.010112265 -3.0448659 0 334100 -3.0448659 -3.0448659 -0.0012057122 -0.00092562704 -0.0012069222 -0.0014845872 -3.0448659 0 334200 -3.0448659 -3.0448659 -1.4370378e-06 -1.3583769e-06 -4.6903533e-07 -2.4837012e-06 -3.0448659 0 334300 -3.0448659 -3.0448659 -9.961101e-09 -3.4029438e-09 -9.1581116e-09 -1.7322248e-08 -3.0448659 0 334346 -3.0448659 -3.0448659 1.4667565e-11 9.9220624e-11 1.2182091e-10 -1.7703884e-10 -3.0448659 0 Loop time of 19.4788 on 1 procs for 710 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04484584481 -3.04486589095 -3.04486589095 Force two-norm initial, final = 0.00979027 6.42473e-13 Force max component initial, final = 0.00931932 2.42876e-13 Final line search alpha, max atom move = 0.5 1.21438e-13 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.527 | 18.527 | 18.527 | 0.0 | 95.12 Neigh | 0.0042529 | 0.0042529 | 0.0042529 | 0.0 | 0.02 Comm | 0.23099 | 0.23099 | 0.23099 | 0.0 | 1.19 Output | 0.0020671 | 0.0020671 | 0.0020671 | 0.0 | 0.01 Modify | 0.041368 | 0.041368 | 0.041368 | 0.0 | 0.21 Other | | 0.6726 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146919 ave 146919 max 146919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146919 Ave neighs/atom = 1266.54 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 : 334346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334346 -3.0445403 -3.0445403 1.2605287 -0.49550775 0.449649 3.8274449 -3.0445403 0 334400 -3.0445473 -3.0445473 0.042849803 0.038712811 0.020946909 0.06888969 -3.0445473 0 334500 -3.0445475 -3.0445475 0.014288782 0.017485898 0.016028745 0.0093517027 -3.0445475 0 334600 -3.0445475 -3.0445475 0.00047085195 0.0029253997 0.0018883712 -0.003401215 -3.0445475 0 334700 -3.0445475 -3.0445475 -3.6383075e-07 -4.0545936e-06 1.2421366e-05 -9.4582646e-06 -3.0445475 0 334721 -3.0445475 -3.0445475 9.5348684e-06 6.7353734e-06 1.8600277e-05 3.2689551e-06 -3.0445475 0 Loop time of 7.24714 on 1 procs for 375 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 = -3.04454026759 -3.04454747234 -3.04454747234 Force two-norm initial, final = 0.00553577 2.13892e-07 Force max component initial, final = 0.00525167 4.67202e-08 Final line search alpha, max atom move = 0.5 2.33601e-08 Iterations, force evaluations = 375 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.089 | 7.089 | 7.089 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044518 | 0.044518 | 0.044518 | 0.0 | 0.61 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.01 Other | | 0.1128 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146910 ave 146910 max 146910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146910 Ave neighs/atom = 1266.47 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 : 334721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334721 -3.0444722 -3.0444722 0.30410436 -0.10326116 0.10878487 0.90678936 -3.0444722 0 334800 -3.0444735 -3.0444735 0.10878138 0.18016235 0.12602131 0.020160461 -3.0444735 0 334900 -3.0444736 -3.0444736 0.040990403 -0.003674868 0.071198309 0.055447768 -3.0444736 0 335000 -3.0444736 -3.0444736 0.0060306579 0.032359367 -0.0031805626 -0.01108683 -3.0444736 0 335100 -3.0444736 -3.0444736 0.0086037965 0.011078148 0.010429655 0.0043035865 -3.0444736 0 335200 -3.0444736 -3.0444736 -0.0019359164 -0.0013350172 -0.0015372509 -0.0029354811 -3.0444736 0 335300 -3.0444736 -3.0444736 -1.4602932e-05 -5.4132308e-05 -3.3376979e-05 4.370049e-05 -3.0444736 0 335400 -3.0444736 -3.0444736 5.2027826e-07 6.2093708e-07 5.4114706e-07 3.9875062e-07 -3.0444736 0 335427 -3.0444736 -3.0444736 8.1999627e-10 4.871696e-09 -4.9242951e-09 2.5125879e-09 -3.0444736 0 Loop time of 13.7439 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04447215905 -3.04447362003 -3.04447362003 Force two-norm initial, final = 0.00142554 5.18943e-10 Force max component initial, final = 0.00124433 1.37612e-10 Final line search alpha, max atom move = 0.5 6.88062e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.445 | 13.445 | 13.445 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084151 | 0.084151 | 0.084151 | 0.0 | 0.61 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.01 Other | | 0.2134 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146870 ave 146870 max 146870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146870 Ave neighs/atom = 1266.12 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 : 335427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335427 -3.0446412 -3.0446412 -0.63347927 0.27999418 -0.22167554 -1.9587565 -3.0446412 0 335500 -3.0446439 -3.0446439 0.012193049 0.11871119 -0.1106116 0.028479563 -3.0446439 0 335600 -3.044644 -3.044644 0.0097389043 0.011272999 0.012339526 0.0056041869 -3.044644 0 335700 -3.044644 -3.044644 -0.00038599785 -0.00057340966 0.00028515165 -0.00086973554 -3.044644 0 335781 -3.044644 -3.044644 -9.0216216e-07 -4.9321356e-06 -3.0071475e-05 3.2297124e-05 -3.044644 0 Loop time of 6.97185 on 1 procs for 354 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04464119087 -3.04464397931 -3.04464397931 Force two-norm initial, final = 0.0028772 7.5102e-08 Force max component initial, final = 0.00268793 4.43202e-08 Final line search alpha, max atom move = 0.5 2.21601e-08 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8181 | 6.8181 | 6.8181 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043156 | 0.043156 | 0.043156 | 0.0 | 0.62 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.01 Other | | 0.1099 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146829 ave 146829 max 146829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146829 Ave neighs/atom = 1265.77 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 : 335781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335781 -3.0450479 -3.0450479 -1.5514173 0.63735371 -0.54533509 -4.7462704 -3.0450479 0 335800 -3.0450577 -3.0450577 0.017497824 0.14319421 0.38634049 -0.47704123 -3.0450577 0 335900 -3.0450587 -3.0450587 0.10002542 0.019945378 0.0084218266 0.27170906 -3.0450587 0 336000 -3.0450589 -3.0450589 0.039851587 0.06012566 -0.0098331268 0.069262228 -3.0450589 0 336100 -3.0450589 -3.0450589 0.013451329 0.019365286 0.0067885476 0.014200154 -3.0450589 0 336200 -3.0450589 -3.0450589 4.079639e-05 0.00038563795 -0.00014172992 -0.00012151886 -3.0450589 0 336300 -3.0450589 -3.0450589 9.3481493e-05 6.2679853e-05 9.9764918e-05 0.00011799971 -3.0450589 0 336325 -3.0450589 -3.0450589 -2.0148332e-07 -7.5232229e-07 2.4754641e-07 -9.9674095e-08 -3.0450589 0 Loop time of 10.6285 on 1 procs for 544 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 = -3.04504791241 -3.0450589063 -3.0450589063 Force two-norm initial, final = 0.00684847 1.24727e-09 Force max component initial, final = 0.00651282 1.0322e-09 Final line search alpha, max atom move = 0.5 5.16099e-10 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.396 | 10.396 | 10.396 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064877 | 0.064877 | 0.064877 | 0.0 | 0.61 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.01 Other | | 0.1668 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146834 ave 146834 max 146834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146834 Ave neighs/atom = 1265.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336325 -3.0456928 -3.0456928 -2.422765 0.98166695 -0.85386268 -7.3960991 -3.0456928 0 336400 -3.0457175 -3.0457175 0.076963238 -0.02665389 0.071033435 0.18651017 -3.0457175 0 336500 -3.0457182 -3.0457182 0.033127939 0.011557771 0.095089961 -0.0072639145 -3.0457182 0 336600 -3.0457183 -3.0457183 0.013119532 0.018382976 0.056353001 -0.035377382 -3.0457183 0 336700 -3.0457183 -3.0457183 0.0051291981 -0.029905522 0.013481291 0.031811825 -3.0457183 0 336800 -3.0457183 -3.0457183 0.00051807788 0.00060765547 -0.00019699111 0.0011435693 -3.0457183 0 336900 -3.0457183 -3.0457183 1.4232309e-05 7.0812464e-06 1.9640778e-05 1.5974903e-05 -3.0457183 0 337000 -3.0457183 -3.0457183 6.4779366e-07 1.5698334e-06 1.001119e-06 -6.2757143e-07 -3.0457183 0 337029 -3.0457183 -3.0457183 -1.5764924e-08 2.7960247e-08 3.8833501e-08 -1.1408852e-07 -3.0457183 0 Loop time of 13.6675 on 1 procs for 704 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 = -3.04569275498 -3.04571834327 -3.04571834327 Force two-norm initial, final = 0.0106506 2.04831e-10 Force max component initial, final = 0.0101477 1.56535e-10 Final line search alpha, max atom move = 0.5 7.82674e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.362 | 13.362 | 13.362 | 0.0 | 97.76 Neigh | 0.0057981 | 0.0057981 | 0.0057981 | 0.0 | 0.04 Comm | 0.085891 | 0.085891 | 0.085891 | 0.0 | 0.63 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.01 Other | | 0.2129 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146966 ave 146966 max 146966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146966 Ave neighs/atom = 1266.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337029 -3.0465731 -3.0465731 -3.2578847 1.2876465 -1.1739005 -9.8874 -3.0465731 0 337100 -3.0466165 -3.0466165 -0.58689381 0.016599956 -0.73346584 -1.0438155 -3.0466165 0 337200 -3.0466186 -3.0466186 0.10098164 0.0089652864 0.20486003 0.089119598 -3.0466186 0 337300 -3.0466188 -3.0466188 -0.0040220197 -0.03833275 0.035997502 -0.0097308106 -3.0466188 0 337400 -3.0466188 -3.0466188 0.021709831 0.036513715 0.016291151 0.012324625 -3.0466188 0 337500 -3.0466189 -3.0466189 -0.0030291399 -0.0034552098 -0.0096326623 0.0040004523 -3.0466189 0 337600 -3.0466189 -3.0466189 -5.7815398e-05 0.00027543401 2.7011789e-06 -0.00045158139 -3.0466189 0 337700 -3.0466189 -3.0466189 3.4082707e-06 2.0611878e-06 1.3349929e-06 6.8286314e-06 -3.0466189 0 337733 -3.0466189 -3.0466189 -1.5530211e-08 -1.4586635e-07 -1.1630453e-07 2.1558025e-07 -3.0466189 0 Loop time of 13.7745 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04657312644 -3.04661885592 -3.04661885592 Force two-norm initial, final = 0.0142315 6.32307e-10 Force max component initial, final = 0.0135634 2.95733e-10 Final line search alpha, max atom move = 0.5 1.47867e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.467 | 13.467 | 13.467 | 0.0 | 97.77 Neigh | 0.0042381 | 0.0042381 | 0.0042381 | 0.0 | 0.03 Comm | 0.086407 | 0.086407 | 0.086407 | 0.0 | 0.63 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.001236 | 0.001236 | 0.001236 | 0.0 | 0.01 Other | | 0.2151 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147050 ave 147050 max 147050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147050 Ave neighs/atom = 1267.67 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337733 -3.0476795 -3.0476795 -4.0038812 1.5693402 -1.4784016 -12.102582 -3.0476795 0 337800 -3.0477468 -3.0477468 -0.39941303 -0.47981713 -0.49004329 -0.22837866 -3.0477468 0 337900 -3.0477489 -3.0477489 -0.044662325 0.030444379 -0.01932111 -0.14511024 -3.0477489 0 338000 -3.047749 -3.047749 -0.00078259956 -0.0034316871 0.036864447 -0.035780559 -3.047749 0 338100 -3.0477491 -3.0477491 -0.00024252924 0.006796215 0.012129364 -0.019653166 -3.0477491 0 338200 -3.0477491 -3.0477491 0.0027036078 0.0015164556 0.0040117381 0.0025826297 -3.0477491 0 338300 -3.0477491 -3.0477491 5.7886927e-05 0.00011377949 -9.6166978e-05 0.00015604827 -3.0477491 0 338400 -3.0477491 -3.0477491 -0.00015867384 -3.2963683e-05 -0.00017020517 -0.00027285268 -3.0477491 0 338446 -3.0477491 -3.0477491 -1.6118214e-06 -1.8167644e-07 -3.2814422e-06 -1.3723454e-06 -3.0477491 0 Loop time of 13.7852 on 1 procs for 713 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 = -3.04767952869 -3.04774905737 -3.04774905737 Force two-norm initial, final = 0.0174251 8.51282e-09 Force max component initial, final = 0.016598 4.49912e-09 Final line search alpha, max atom move = 0.5 2.24956e-09 Iterations, force evaluations = 713 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.474 | 13.474 | 13.474 | 0.0 | 97.74 Neigh | 0.0049839 | 0.0049839 | 0.0049839 | 0.0 | 0.04 Comm | 0.087 | 0.087 | 0.087 | 0.0 | 0.63 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.01 Other | | 0.218 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147178 ave 147178 max 147178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147178 Ave neighs/atom = 1268.78 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 : 338446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338446 -3.0489871 -3.0489871 -4.6372058 1.7973813 -1.7765997 -13.932399 -3.0489871 0 338500 -3.0490736 -3.0490736 -0.41915418 -1.0577257 -0.40335029 0.20361349 -3.0490736 0 338600 -3.0490801 -3.0490801 -0.19604262 -0.072707442 -0.35017325 -0.16524716 -3.0490801 0 338700 -3.0490806 -3.0490806 -0.090920634 -0.084043308 -0.031728411 -0.15699018 -3.0490806 0 338800 -3.0490807 -3.0490807 -0.0025104843 -0.0045156573 -0.00028917995 -0.0027266156 -3.0490807 0 338900 -3.0490807 -3.0490807 -0.019432517 -0.02370273 -0.021865528 -0.012729293 -3.0490807 0 339000 -3.0490807 -3.0490807 -3.0801768e-08 3.9403761e-06 -1.2265354e-05 8.2325725e-06 -3.0490807 0 339100 -3.0490807 -3.0490807 2.6366324e-05 4.6732293e-05 2.6128974e-05 6.237705e-06 -3.0490807 0 339152 -3.0490807 -3.0490807 -5.041875e-10 -2.9283327e-09 2.5197599e-08 -2.3781829e-08 -3.0490807 0 Loop time of 13.7732 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04898713743 -3.04908072865 -3.04908072865 Force two-norm initial, final = 0.0200708 9.48644e-10 Force max component initial, final = 0.0191018 1.95318e-10 Final line search alpha, max atom move = 0.5 9.76592e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.454 | 13.454 | 13.454 | 0.0 | 97.68 Neigh | 0.010014 | 0.010014 | 0.010014 | 0.0 | 0.07 Comm | 0.092534 | 0.092534 | 0.092534 | 0.0 | 0.67 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.01 Other | | 0.2152 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147134 ave 147134 max 147134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147134 Ave neighs/atom = 1268.4 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 : 339152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339152 -3.0504437 -3.0504437 -5.0671492 1.9478521 -2.0371858 -15.112114 -3.0504437 0 339200 -3.050548 -3.050548 -0.94033352 -0.78336021 -0.77942551 -1.2582148 -3.050548 0 339300 -3.050554 -3.050554 -0.32207314 -0.73801603 -0.091676421 -0.13652697 -3.050554 0 339400 -3.0505549 -3.0505549 0.074373451 0.10883238 -0.090283848 0.20457182 -3.0505549 0 339500 -3.0505553 -3.0505553 0.12405014 0.10095674 0.2052968 0.065896891 -3.0505553 0 339600 -3.0505555 -3.0505555 0.0087233447 0.01055833 0.00354311 0.012068594 -3.0505555 0 339700 -3.0505555 -3.0505555 -2.1313682e-05 0.00010416214 6.2402693e-05 -0.00023050588 -3.0505555 0 339800 -3.0505555 -3.0505555 -1.7420913e-06 -4.6444508e-06 1.1964817e-06 -1.7783047e-06 -3.0505555 0 339900 -3.0505555 -3.0505555 -1.1292899e-06 -1.1101124e-06 -7.058834e-07 -1.5718739e-06 -3.0505555 0 340000 -3.0505555 -3.0505555 2.5262664e-07 2.3922844e-07 1.5036822e-07 3.6828326e-07 -3.0505555 0 340100 -3.0505555 -3.0505555 -5.3544688e-08 -4.774739e-08 -3.1886229e-08 -8.1000444e-08 -3.0505555 0 340160 -3.0505555 -3.0505555 -2.9145514e-09 -3.1880679e-09 -4.2433078e-09 -1.3122784e-09 -3.0505555 0 Loop time of 19.7427 on 1 procs for 1008 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05044369485 -3.05055545555 -3.05055545555 Force two-norm initial, final = 0.0217908 7.57971e-12 Force max component initial, final = 0.020712 5.8139e-12 Final line search alpha, max atom move = 1 5.8139e-12 Iterations, force evaluations = 1008 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.302 | 19.302 | 19.302 | 0.0 | 97.77 Neigh | 0.010197 | 0.010197 | 0.010197 | 0.0 | 0.05 Comm | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.62 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0016863 | 0.0016863 | 0.0016863 | 0.0 | 0.01 Other | | 0.3071 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147182 ave 147182 max 147182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147182 Ave neighs/atom = 1268.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340160 -3.0519504 -3.0519504 -5.1260362 2.05492 -2.2099431 -15.223085 -3.0519504 0 340200 -3.0520597 -3.0520597 -0.054066038 -0.33299008 0.1686653 0.0021266672 -3.0520597 0 340300 -3.0520654 -3.0520654 0.0084427947 0.1121199 -0.06339757 -0.023393945 -3.0520654 0 340400 -3.0520655 -3.0520655 -0.017368058 -0.029183088 -0.042177083 0.019255996 -3.0520655 0 340500 -3.0520655 -3.0520655 -0.017134424 -0.025738581 -0.0053909275 -0.020273763 -3.0520655 0 340600 -3.0520655 -3.0520655 0.0030093785 0.0030540681 0.0013752708 0.0045987965 -3.0520655 0 340700 -3.0520655 -3.0520655 0.0016427226 -0.0030475482 -0.0052379389 0.013213655 -3.0520655 0 340800 -3.0520655 -3.0520655 -0.00027715903 -0.00051629863 -0.00040323749 8.8059033e-05 -3.0520655 0 340867 -3.0520655 -3.0520655 -2.3836896e-07 -8.2039112e-07 8.5275318e-07 -7.4746894e-07 -3.0520655 0 Loop time of 13.6925 on 1 procs for 707 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 = -3.05195043704 -3.05206553594 -3.05206553594 Force two-norm initial, final = 0.0220008 6.12008e-08 Force max component initial, final = 0.0208564 1.4698e-08 Final line search alpha, max atom move = 0.5 7.34898e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.38 | 13.38 | 13.38 | 0.0 | 97.72 Neigh | 0.008949 | 0.008949 | 0.008949 | 0.0 | 0.07 Comm | 0.087717 | 0.087717 | 0.087717 | 0.0 | 0.64 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.01 Other | | 0.2141 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147198 ave 147198 max 147198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147198 Ave neighs/atom = 1268.95 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 : 340867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340867 -3.0533423 -3.0533423 -4.6177249 2.0918455 -2.247409 -13.697611 -3.0533423 0 340900 -3.0534287 -3.0534287 -0.56768671 -1.2617731 -0.82768066 0.38639357 -3.0534287 0 341000 -3.0534367 -3.0534367 -0.48990275 -0.47458709 -0.38205669 -0.61306448 -3.0534367 0 341100 -3.0534375 -3.0534375 -0.049751918 -0.037211377 -0.010698965 -0.10134541 -3.0534375 0 341200 -3.0534376 -3.0534376 -0.069995127 -0.068287367 -0.034565774 -0.10713224 -3.0534376 0 341300 -3.0534376 -3.0534376 -0.0058304964 -0.0073371159 -0.0046965646 -0.0054578087 -3.0534376 0 341400 -3.0534376 -3.0534376 -0.0019701043 -0.0020261137 -0.0054947819 0.0016105828 -3.0534376 0 341500 -3.0534376 -3.0534376 0.00078217097 0.00062201767 0.00095407697 0.00077041828 -3.0534376 0 341600 -3.0534376 -3.0534376 -8.7699834e-06 0.00051287457 -0.00029525635 -0.00024392817 -3.0534376 0 341700 -3.0534376 -3.0534376 -2.3040148e-05 7.7161128e-05 -9.5158306e-05 -5.1123268e-05 -3.0534376 0 341800 -3.0534376 -3.0534376 1.2974124e-07 2.5921025e-07 3.4081803e-08 9.5931673e-08 -3.0534376 0 341838 -3.0534376 -3.0534376 -2.824635e-09 4.7105239e-08 -4.0411104e-08 -1.516804e-08 -3.0534376 0 Loop time of 19.07 on 1 procs for 971 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05334225488 -3.05343758549 -3.05343758549 Force two-norm initial, final = 0.019908 1.16906e-10 Force max component initial, final = 0.0187595 6.4482e-11 Final line search alpha, max atom move = 1 6.4482e-11 Iterations, force evaluations = 971 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.643 | 18.643 | 18.643 | 0.0 | 97.76 Neigh | 0.0093286 | 0.0093286 | 0.0093286 | 0.0 | 0.05 Comm | 0.11906 | 0.11906 | 0.11906 | 0.0 | 0.62 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.01 Other | | 0.296 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147166 ave 147166 max 147166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147166 Ave neighs/atom = 1268.67 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 : 341838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341838 -3.0543833 -3.0543833 -3.3827159 1.9737628 -2.081969 -10.039942 -3.0543833 0 341900 -3.054433 -3.054433 -0.24789523 -0.41075913 -0.83862195 0.50569539 -3.054433 0 342000 -3.0544368 -3.0544368 -0.41289107 -0.54272469 -0.42666351 -0.269285 -3.0544368 0 342100 -3.0544376 -3.0544376 -0.098484731 -0.03718811 -0.093719442 -0.16454664 -3.0544376 0 342200 -3.0544378 -3.0544378 -0.052664587 -0.14001807 0.074023568 -0.09199926 -3.0544378 0 342300 -3.0544379 -3.0544379 -0.0089230728 -0.0069176259 -0.014377147 -0.0054744452 -3.0544379 0 342400 -3.0544379 -3.0544379 -0.0014160373 -0.00076934983 -0.0018901029 -0.0015886591 -3.0544379 0 342500 -3.0544379 -3.0544379 -0.00015724957 -7.8197981e-05 -0.00016243019 -0.00023112053 -3.0544379 0 342600 -3.0544379 -3.0544379 8.2480667e-07 -1.1373217e-05 8.2414348e-06 5.6062026e-06 -3.0544379 0 342700 -3.0544379 -3.0544379 2.5366709e-06 1.28077e-06 6.5193853e-06 -1.9014268e-07 -3.0544379 0 342800 -3.0544379 -3.0544379 9.5013512e-07 1.8910227e-06 7.049771e-07 2.5440552e-07 -3.0544379 0 342900 -3.0544379 -3.0544379 -1.6232252e-10 5.9351289e-09 -1.2029815e-09 -5.219115e-09 -3.0544379 0 Loop time of 20.7952 on 1 procs for 1062 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05438326502 -3.0544378731 -3.0544378731 Force two-norm initial, final = 0.0148293 3.34666e-11 Force max component initial, final = 0.0137458 8.75824e-12 Final line search alpha, max atom move = 0.5 4.37912e-12 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.334 | 20.334 | 20.334 | 0.0 | 97.78 Neigh | 0.0045099 | 0.0045099 | 0.0045099 | 0.0 | 0.02 Comm | 0.13122 | 0.13122 | 0.13122 | 0.0 | 0.63 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0017922 | 0.0017922 | 0.0017922 | 0.0 | 0.01 Other | | 0.3229 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 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 : 342900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342900 -3.0548122 -3.0548122 -1.3231396 1.7117642 -1.6578829 -4.0233003 -3.0548122 0 343000 -3.0548282 -3.0548282 -0.35793982 -0.39447739 -0.26428631 -0.41505575 -3.0548282 0 343100 -3.0548285 -3.0548285 0.10826689 0.13077783 0.26532859 -0.071305762 -3.0548285 0 343200 -3.0548287 -3.0548287 0.018762325 -0.074889558 0.028142322 0.10303421 -3.0548287 0 343300 -3.0548287 -3.0548287 -0.00015624938 -0.00046313798 -0.00026613448 0.00026052431 -3.0548287 0 343400 -3.0548287 -3.0548287 0.00019400583 0.00019078687 0.00028523239 0.00010599823 -3.0548287 0 343500 -3.0548287 -3.0548287 -7.9129789e-08 -6.6149572e-08 -1.1546137e-09 -1.7008518e-07 -3.0548287 0 343600 -3.0548287 -3.0548287 -7.4508542e-09 -6.5347132e-08 -2.0085957e-08 6.3080527e-08 -3.0548287 0 343700 -3.0548287 -3.0548287 -1.7952153e-09 -9.0686543e-10 -7.6973693e-10 -3.7090435e-09 -3.0548287 0 343742 -3.0548287 -3.0548287 -2.3378904e-09 -1.1382552e-09 -1.280194e-09 -4.5952221e-09 -3.0548287 0 Loop time of 16.5742 on 1 procs for 842 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05481216429 -3.05482866896 -3.05482866896 Force two-norm initial, final = 0.00676229 6.74717e-12 Force max component initial, final = 0.00550708 6.2901e-12 Final line search alpha, max atom move = 1 6.2901e-12 Iterations, force evaluations = 842 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.21 | 16.21 | 16.21 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10336 | 0.10336 | 0.10336 | 0.0 | 0.62 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.01 Other | | 0.2591 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 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 : 343742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343742 -3.0544552 -3.0544552 1.3579991 1.2721595 -0.99562788 3.7974657 -3.0544552 0 343800 -3.0544711 -3.0544711 -0.037595648 0.24235284 0.06790521 -0.423045 -3.0544711 0 343900 -3.0544716 -3.0544716 -0.069401945 -0.23783629 0.01524712 0.014383338 -3.0544716 0 344000 -3.0544719 -3.0544719 0.076383815 0.075357823 0.14089875 0.012894877 -3.0544719 0 344100 -3.054472 -3.054472 0.0084956412 -0.02042997 0.035363644 0.01055325 -3.054472 0 344200 -3.054472 -3.054472 8.1972301e-05 0.0011858037 -0.0009048544 -3.5032438e-05 -3.054472 0 344300 -3.054472 -3.054472 -0.00032428577 -0.0004979142 -0.00016170539 -0.00031323773 -3.054472 0 344310 -3.054472 -3.054472 -0.0004136214 0.00027741623 -0.0010383596 -0.00047992086 -3.054472 0 Loop time of 11.1239 on 1 procs for 568 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05445519675 -3.05447195483 -3.05447195483 Force two-norm initial, final = 0.00611091 1.62034e-06 Force max component initial, final = 0.00519751 1.42135e-06 Final line search alpha, max atom move = 1 1.42135e-06 Iterations, force evaluations = 568 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071262 | 0.071262 | 0.071262 | 0.0 | 0.64 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.01 Other | | 0.1749 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 344310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344310 -3.0533422 -3.0533422 4.0645331 0.68612504 -0.23579321 11.743268 -3.0533422 0 344400 -3.0534069 -3.0534069 0.28798255 0.44467794 0.58782598 -0.16855628 -3.0534069 0 344500 -3.053409 -3.053409 0.133802 0.056983065 0.081507898 0.26291503 -3.053409 0 344600 -3.0534094 -3.0534094 0.098038303 0.11643533 0.20484144 -0.02716186 -3.0534094 0 344700 -3.0534096 -3.0534096 0.0060908465 -0.014119646 0.00259858 0.029793605 -3.0534096 0 344800 -3.0534096 -3.0534096 0.0053174401 0.0063025332 -0.0029150804 0.012564868 -3.0534096 0 344900 -3.0534096 -3.0534096 0.014309106 0.0091342854 0.00706991 0.026723122 -3.0534096 0 345000 -3.0534096 -3.0534096 0.0041414185 0.0027116515 0.0049007737 0.0048118303 -3.0534096 0 345100 -3.0534096 -3.0534096 0.0007852946 0.00040051962 0.0012408817 0.00071448247 -3.0534096 0 345200 -3.0534096 -3.0534096 0.000516976 0.00034284363 0.00072618579 0.00048189857 -3.0534096 0 345253 -3.0534096 -3.0534096 -2.2016808e-05 8.4890379e-05 -9.8771783e-05 -5.2169021e-05 -3.0534096 0 Loop time of 18.7808 on 1 procs for 943 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05334215666 -3.05340956741 -3.05340956741 Force two-norm initial, final = 0.0167954 2.21681e-07 Force max component initial, final = 0.0160741 1.3523e-07 Final line search alpha, max atom move = 1 1.3523e-07 Iterations, force evaluations = 943 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.354 | 18.354 | 18.354 | 0.0 | 97.73 Neigh | 0.014945 | 0.014945 | 0.014945 | 0.0 | 0.08 Comm | 0.11741 | 0.11741 | 0.11741 | 0.0 | 0.63 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0016899 | 0.0016899 | 0.0016899 | 0.0 | 0.01 Other | | 0.2922 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147114 ave 147114 max 147114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147114 Ave neighs/atom = 1268.22 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 : 345253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345253 -3.0517011 -3.0517011 6.1623217 0.014715323 0.40763487 18.064615 -3.0517011 0 345300 -3.051835 -3.051835 -0.038412773 -0.21953897 -0.14261206 0.24691271 -3.051835 0 345400 -3.0518394 -3.0518394 -0.09038198 -0.14213334 0.081604529 -0.21061713 -3.0518394 0 345500 -3.0518398 -3.0518398 -0.045734494 -0.11888298 -0.019858002 0.0015374967 -3.0518398 0 345600 -3.0518398 -3.0518398 0.0035591259 0.0011619484 0.0021467129 0.0073687164 -3.0518398 0 345700 -3.0518398 -3.0518398 0.0042715009 0.0026225125 0.0051641082 0.0050278819 -3.0518398 0 345800 -3.0518398 -3.0518398 -0.0016982734 -0.0013389921 -0.0020846276 -0.0016712006 -3.0518398 0 345900 -3.0518398 -3.0518398 0.00061463661 0.00062863463 0.00078444188 0.00043083331 -3.0518398 0 345959 -3.0518398 -3.0518398 1.2692433e-07 -1.3245574e-05 1.0482194e-05 3.1441524e-06 -3.0518398 0 Loop time of 13.8731 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05170105147 -3.05183979488 -3.05183979488 Force two-norm initial, final = 0.0256889 2.48331e-07 Force max component initial, final = 0.0247327 4.3124e-08 Final line search alpha, max atom move = 0.5 2.1562e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.548 | 13.548 | 13.548 | 0.0 | 97.66 Neigh | 0.019207 | 0.019207 | 0.019207 | 0.0 | 0.14 Comm | 0.088268 | 0.088268 | 0.088268 | 0.0 | 0.64 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.01 Other | | 0.2156 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147094 ave 147094 max 147094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147094 Ave neighs/atom = 1268.05 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 : 345959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345959 -3.0498246 -3.0498246 7.325836 -0.61630848 0.84247803 21.751339 -3.0498246 0 346000 -3.0500055 -3.0500055 -1.0936039 -1.5139572 0.76338356 -2.5302381 -3.0500055 0 346100 -3.0500145 -3.0500145 0.036956221 -0.13393806 0.2095476 0.035259118 -3.0500145 0 346200 -3.0500146 -3.0500146 -0.042241341 -0.12681489 0.01741647 -0.017325606 -3.0500146 0 346300 -3.0500146 -3.0500146 0.0005589882 -0.00047076317 0.0016762686 0.0004714592 -3.0500146 0 346319 -3.0500146 -3.0500146 -3.4849772e-06 5.2945045e-06 -9.5702585e-06 -6.1791777e-06 -3.0500146 0 Loop time of 7.05942 on 1 procs for 360 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 = -3.04982455202 -3.050014609 -3.050014609 Force two-norm initial, final = 0.0309203 3.02622e-07 Force max component initial, final = 0.0297912 6.55065e-08 Final line search alpha, max atom move = 0.5 3.27532e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8855 | 6.8855 | 6.8855 | 0.0 | 97.54 Neigh | 0.019451 | 0.019451 | 0.019451 | 0.0 | 0.28 Comm | 0.045141 | 0.045141 | 0.045141 | 0.0 | 0.64 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.01 Other | | 0.1085 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15287 ave 15287 max 15287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147027 ave 147027 max 147027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147027 Ave neighs/atom = 1267.47 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 : 346319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346319 -3.0479447 -3.0479447 7.599175 -1.0956108 1.0497014 22.843435 -3.0479447 0 346400 -3.0481479 -3.0481479 -0.010972994 0.17649115 -0.12037747 -0.089032665 -3.0481479 0 346500 -3.0481486 -3.0481486 0.0027598425 -0.012309864 -0.11438682 0.13497621 -3.0481486 0 346600 -3.0481487 -3.0481487 0.05606285 0.086551631 0.066190683 0.015446235 -3.0481487 0 346700 -3.0481487 -3.0481487 0.018375728 0.008059364 0.0365635 0.010504321 -3.0481487 0 346800 -3.0481487 -3.0481487 -0.0018654278 0.017641521 -0.015580763 -0.0076570411 -3.0481487 0 346900 -3.0481487 -3.0481487 -0.01272153 -0.019004638 -0.0071110499 -0.012048903 -3.0481487 0 347000 -3.0481487 -3.0481487 -0.00050943906 0.0018164659 -0.0073872772 0.0040424941 -3.0481487 0 347100 -3.0481487 -3.0481487 -0.0013137359 -0.0039933419 0.00086325851 -0.00081112446 -3.0481487 0 347200 -3.0481487 -3.0481487 0.0010581746 0.0030419714 -0.00029842018 0.00043097273 -3.0481487 0 347300 -3.0481487 -3.0481487 -0.00031396202 -0.00092335224 -0.00014412577 0.00012559194 -3.0481487 0 347376 -3.0481487 -3.0481487 -4.2540592e-07 -3.9179171e-07 -9.3452574e-07 5.0099685e-08 -3.0481487 0 Loop time of 20.7839 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0479447173 -3.04814872386 -3.04814872386 Force two-norm initial, final = 0.0324882 5.77353e-08 Force max component initial, final = 0.031301 1.16585e-08 Final line search alpha, max atom move = 0.5 5.82927e-09 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.309 | 20.309 | 20.309 | 0.0 | 97.72 Neigh | 0.014271 | 0.014271 | 0.014271 | 0.0 | 0.07 Comm | 0.13131 | 0.13131 | 0.13131 | 0.0 | 0.63 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0018773 | 0.0018773 | 0.0018773 | 0.0 | 0.01 Other | | 0.3268 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146970 ave 146970 max 146970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146970 Ave neighs/atom = 1266.98 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 : 347376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347376 -3.0461992 -3.0461992 7.2343845 -1.3977869 1.0816684 22.019272 -3.0461992 0 347400 -3.0463709 -3.0463709 -3.7018348 -4.5570587 -3.003562 -3.5448838 -3.0463709 0 347500 -3.0463857 -3.0463857 0.010406909 0.090306968 0.26224516 -0.3213314 -3.0463857 0 347600 -3.0463864 -3.0463864 0.0083544345 0.036946604 0.052779934 -0.064663235 -3.0463864 0 347700 -3.0463865 -3.0463865 0.0099509134 1.7430499e-05 0.034312383 -0.0044770736 -3.0463865 0 347800 -3.0463865 -3.0463865 -0.0048798279 -0.0037617824 -0.0060443201 -0.0048333813 -3.0463865 0 347900 -3.0463865 -3.0463865 -0.0018166092 -0.002910325 -0.00014092809 -0.0023985745 -3.0463865 0 348000 -3.0463865 -3.0463865 -2.2845261e-05 1.8038851e-05 -6.2164266e-05 -2.4410367e-05 -3.0463865 0 348061 -3.0463865 -3.0463865 8.8747314e-06 2.5979953e-05 -1.872849e-05 1.9372732e-05 -3.0463865 0 Loop time of 13.3518 on 1 procs for 685 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0461992197 -3.04638653089 -3.04638653089 Force two-norm initial, final = 0.0313355 5.92828e-08 Force max component initial, final = 0.030186 3.56359e-08 Final line search alpha, max atom move = 1 3.56359e-08 Iterations, force evaluations = 685 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.045 | 13.045 | 13.045 | 0.0 | 97.70 Neigh | 0.01996 | 0.01996 | 0.01996 | 0.0 | 0.15 Comm | 0.082306 | 0.082306 | 0.082306 | 0.0 | 0.62 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.01 Other | | 0.2031 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146922 ave 146922 max 146922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146922 Ave neighs/atom = 1266.57 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 : 348061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348061 -3.0446554 -3.0446554 6.5021727 -1.5031212 1.0098511 19.999788 -3.0446554 0 348100 -3.0448004 -3.0448004 0.34337518 0.30040894 -0.1217284 0.85144499 -3.0448004 0 348200 -3.0448061 -3.0448061 0.16218148 0.39607928 0.060729772 0.029735398 -3.0448061 0 348300 -3.0448078 -3.0448078 0.15421107 0.39182673 0.02919473 0.041611739 -3.0448078 0 348400 -3.0448089 -3.0448089 0.10354614 0.18213209 -0.083449426 0.21195574 -3.0448089 0 348500 -3.0448097 -3.0448097 -0.11318695 -0.066523181 -0.21534681 -0.057690865 -3.0448097 0 348600 -3.0448097 -3.0448097 -0.001977929 0.014237079 -0.018400965 -0.0017699012 -3.0448097 0 348700 -3.0448097 -3.0448097 -0.00070409848 -0.0010131176 0.0019034062 -0.003002584 -3.0448097 0 348800 -3.0448097 -3.0448097 -4.8545218e-05 0.00069969922 -0.00068152946 -0.00016380541 -3.0448097 0 348900 -3.0448097 -3.0448097 0.0002440608 0.00079006183 -0.00022776979 0.00016989036 -3.0448097 0 349000 -3.0448097 -3.0448097 0.00017634206 0.00025885551 9.7802137e-05 0.00017236853 -3.0448097 0 349100 -3.0448097 -3.0448097 6.9382386e-06 5.0044619e-06 7.4553536e-06 8.3549002e-06 -3.0448097 0 349116 -3.0448097 -3.0448097 -2.2472805e-07 1.2776354e-06 -2.2303826e-06 2.7856303e-07 -3.0448097 0 Loop time of 20.8318 on 1 procs for 1055 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 = -3.04465540039 -3.04480973849 -3.04480973849 Force two-norm initial, final = 0.028478 7.08847e-09 Force max component initial, final = 0.0274304 3.06022e-09 Final line search alpha, max atom move = 0.5 1.53011e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.351 | 20.351 | 20.351 | 0.0 | 97.69 Neigh | 0.016453 | 0.016453 | 0.016453 | 0.0 | 0.08 Comm | 0.1337 | 0.1337 | 0.1337 | 0.0 | 0.64 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.00 Modify | 0.0019593 | 0.0019593 | 0.0019593 | 0.0 | 0.01 Other | | 0.3286 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146846 ave 146846 max 146846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146846 Ave neighs/atom = 1265.91 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 : 349116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349116 -3.0433407 -3.0433407 5.5895658 -1.4563767 0.88496114 17.340113 -3.0433407 0 349200 -3.0434554 -3.0434554 -1.1594767 -0.62184205 -1.7196539 -1.1369342 -3.0434554 0 349300 -3.0434573 -3.0434573 -0.091924849 -0.086455906 -0.054665724 -0.13465292 -3.0434573 0 349400 -3.0434573 -3.0434573 0.015414091 -7.3573636e-05 -0.0066563173 0.052972163 -3.0434573 0 349500 -3.0434573 -3.0434573 -0.018745572 -0.018557513 -0.013340816 -0.024338387 -3.0434573 0 349600 -3.0434573 -3.0434573 0.012539401 0.012322495 0.016028771 0.0092669386 -3.0434573 0 349700 -3.0434573 -3.0434573 -0.010634355 -0.0073774667 -0.010898216 -0.013627383 -3.0434573 0 349800 -3.0434573 -3.0434573 0.0046414077 0.00012645854 0.0036888934 0.010108871 -3.0434573 0 349900 -3.0434573 -3.0434573 -0.00044743661 -0.001270839 0.00062853555 -0.00070000633 -3.0434573 0 350000 -3.0434573 -3.0434573 -0.0014823152 -0.00052449153 -0.003170693 -0.00075176123 -3.0434573 0 350100 -3.0434573 -3.0434573 3.9765102e-05 -0.00061860382 0.00039666269 0.00034123644 -3.0434573 0 350176 -3.0434573 -3.0434573 -1.8943985e-08 -1.7481355e-05 -1.2458476e-05 2.9882998e-05 -3.0434573 0 Loop time of 21.0212 on 1 procs for 1060 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 = -3.04334071086 -3.04345734158 -3.04345734158 Force two-norm initial, final = 0.0247028 1.07171e-07 Force max component initial, final = 0.023793 4.10029e-08 Final line search alpha, max atom move = 0.5 2.05015e-08 Iterations, force evaluations = 1060 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.543 | 20.543 | 20.543 | 0.0 | 97.72 Neigh | 0.013906 | 0.013906 | 0.013906 | 0.0 | 0.07 Comm | 0.13238 | 0.13238 | 0.13238 | 0.0 | 0.63 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.001858 | 0.001858 | 0.001858 | 0.0 | 0.01 Other | | 0.33 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146678 ave 146678 max 146678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146678 Ave neighs/atom = 1264.47 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 : 350176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350176 -3.0422627 -3.0422627 4.5941988 -1.3218451 0.74462239 14.359819 -3.0422627 0 350200 -3.0423351 -3.0423351 1.4714884 1.5219241 1.4755799 1.4169612 -3.0423351 0 350300 -3.0423417 -3.0423417 0.22502983 0.478644 0.38771724 -0.19127174 -3.0423417 0 350400 -3.0423431 -3.0423431 0.14100803 0.15768694 0.19058949 0.074747661 -3.0423431 0 350500 -3.0423435 -3.0423435 0.10768576 0.070103123 0.096719856 0.15623431 -3.0423435 0 350600 -3.0423437 -3.0423437 0.0014744872 0.0055779933 0.0033641126 -0.0045186442 -3.0423437 0 350700 -3.0423437 -3.0423437 9.4877108e-05 0.0016548507 0.0027927837 -0.0041630031 -3.0423437 0 350800 -3.0423437 -3.0423437 -0.00039791315 0.00099970043 0.00035410331 -0.0025475432 -3.0423437 0 350900 -3.0423437 -3.0423437 -0.00017369779 -0.00015863906 -0.00033301112 -2.9443182e-05 -3.0423437 0 351000 -3.0423437 -3.0423437 -4.1061636e-05 4.5078873e-06 -0.00020029828 7.260549e-05 -3.0423437 0 351100 -3.0423437 -3.0423437 -2.69397e-09 4.8200582e-08 -1.9061687e-07 1.3433438e-07 -3.0423437 0 351141 -3.0423437 -3.0423437 1.816415e-08 2.5328208e-08 9.5445725e-08 -6.6281483e-08 -3.0423437 0 Loop time of 19.2097 on 1 procs for 965 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04226267906 -3.04234374373 -3.04234374373 Force two-norm initial, final = 0.0204707 1.84809e-10 Force max component initial, final = 0.0197112 1.31054e-10 Final line search alpha, max atom move = 0.5 6.55268e-11 Iterations, force evaluations = 965 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.769 | 18.769 | 18.769 | 0.0 | 97.71 Neigh | 0.013797 | 0.013797 | 0.013797 | 0.0 | 0.07 Comm | 0.1224 | 0.1224 | 0.1224 | 0.0 | 0.64 Output | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.00 Modify | 0.0017345 | 0.0017345 | 0.0017345 | 0.0 | 0.01 Other | | 0.3022 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146574 ave 146574 max 146574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146574 Ave neighs/atom = 1263.57 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 : 351141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351141 -3.0414196 -3.0414196 3.5765605 -1.1143 0.57155636 11.272425 -3.0414196 0 351200 -3.041468 -3.041468 -0.22836264 -0.13093737 -0.054320559 -0.49982999 -3.041468 0 351300 -3.0414704 -3.0414704 -0.073840525 0.12675715 0.041305376 -0.38958411 -3.0414704 0 351400 -3.0414705 -3.0414705 0.011189645 0.029837982 0.033172865 -0.029441912 -3.0414705 0 351500 -3.0414706 -3.0414706 0.0055649875 0.0039685842 0.020086738 -0.00736036 -3.0414706 0 351600 -3.0414706 -3.0414706 0.00035769001 0.0010015532 -0.00047249662 0.00054401347 -3.0414706 0 351700 -3.0414706 -3.0414706 8.5246138e-05 -0.00015217333 9.9306862e-05 0.00030860488 -3.0414706 0 351800 -3.0414706 -3.0414706 3.3406404e-07 -5.3912296e-08 1.0054816e-06 5.0622782e-08 -3.0414706 0 351848 -3.0414706 -3.0414706 -1.4617604e-09 -5.7461231e-09 4.825965e-09 -3.4651231e-09 -3.0414706 0 Loop time of 13.9252 on 1 procs for 707 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 = -3.04141959001 -3.04147058852 -3.04147058852 Force two-norm initial, final = 0.0160811 2.81778e-10 Force max component initial, final = 0.0154784 6.67336e-11 Final line search alpha, max atom move = 0.5 3.33668e-11 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.61 | 13.61 | 13.61 | 0.0 | 97.74 Neigh | 0.010036 | 0.010036 | 0.010036 | 0.0 | 0.07 Comm | 0.088367 | 0.088367 | 0.088367 | 0.0 | 0.63 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.01 Other | | 0.2151 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146514 ave 146514 max 146514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146514 Ave neighs/atom = 1263.05 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 : 351848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351848 -3.040806 -3.040806 2.5966241 -0.83180037 0.41414717 8.2075255 -3.040806 0 351900 -3.0408329 -3.0408329 0.97383247 1.3539842 0.38125388 1.1862593 -3.0408329 0 352000 -3.0408339 -3.0408339 0.076329458 -0.0093425419 0.082967547 0.15536337 -3.0408339 0 352100 -3.0408339 -3.0408339 0.0015399761 0.0023581019 -0.0010638163 0.0033256428 -3.0408339 0 352200 -3.0408339 -3.0408339 -1.4104176e-05 -7.0116712e-05 -3.877389e-07 2.8191922e-05 -3.0408339 0 352203 -3.0408339 -3.0408339 -1.2599537e-08 5.036852e-07 -1.2895087e-06 7.480249e-07 -3.0408339 0 Loop time of 6.90038 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04080600133 -3.04083392699 -3.04083392699 Force two-norm initial, final = 0.0117169 3.20795e-08 Force max component initial, final = 0.0112729 6.2359e-09 Final line search alpha, max atom move = 0.5 3.11795e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7368 | 6.7368 | 6.7368 | 0.0 | 97.63 Neigh | 0.011482 | 0.011482 | 0.011482 | 0.0 | 0.17 Comm | 0.043981 | 0.043981 | 0.043981 | 0.0 | 0.64 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.01 Other | | 0.1073 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146521 ave 146521 max 146521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146521 Ave neighs/atom = 1263.11 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 : 352203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352203 -3.0404167 -3.0404167 1.6475928 -0.53736921 0.2659405 5.214207 -3.0404167 0 352300 -3.0404283 -3.0404283 -0.11318796 0.019167439 -0.20087141 -0.15785991 -3.0404283 0 352400 -3.0404286 -3.0404286 0.086669944 0.090050315 0.053725829 0.11623369 -3.0404286 0 352500 -3.0404287 -3.0404287 -0.0078257536 -0.04394998 0.0098690754 0.010603644 -3.0404287 0 352600 -3.0404287 -3.0404287 -0.00060416183 -0.0025381329 0.00027887243 0.00044677493 -3.0404287 0 352700 -3.0404287 -3.0404287 4.579467e-05 0.00031333637 -0.00044921843 0.00027326608 -3.0404287 0 352800 -3.0404287 -3.0404287 3.427803e-06 3.927011e-06 2.8247168e-06 3.5316811e-06 -3.0404287 0 352900 -3.0404287 -3.0404287 3.9898726e-06 1.5793032e-06 6.5472369e-06 3.8430778e-06 -3.0404287 0 352909 -3.0404287 -3.0404287 5.7501096e-10 -3.940359e-09 1.1787231e-09 4.4866688e-09 -3.0404287 0 Loop time of 13.9413 on 1 procs for 706 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04041665405 -3.04042867521 -3.04042867521 Force two-norm initial, final = 0.00745642 3.76412e-10 Force max component initial, final = 0.00716301 7.29232e-11 Final line search alpha, max atom move = 0.5 3.64616e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.631 | 13.631 | 13.631 | 0.0 | 97.77 Neigh | 0.0058761 | 0.0058761 | 0.0058761 | 0.0 | 0.04 Comm | 0.085683 | 0.085683 | 0.085683 | 0.0 | 0.61 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.01 Other | | 0.2172 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146821 ave 146821 max 146821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146821 Ave neighs/atom = 1265.7 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 : 352909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352909 -3.0402477 -3.0402477 0.72621412 -0.2244486 0.11780347 2.2852875 -3.0402477 0 353000 -3.0402508 -3.0402508 0.034392961 0.04117255 0.038303318 0.023703014 -3.0402508 0 353100 -3.0402509 -3.0402509 0.00037340059 0.00044646452 0.00026315881 0.00041057845 -3.0402509 0 353200 -3.0402509 -3.0402509 0.00068918537 0.00016749134 0.00093656052 0.00096350424 -3.0402509 0 353264 -3.0402509 -3.0402509 1.5416294e-08 2.9005569e-07 -3.5143136e-07 1.0762455e-07 -3.0402509 0 Loop time of 7.02386 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04024768454 -3.04025088151 -3.04025088151 Force two-norm initial, final = 0.00330461 5.21548e-09 Force max component initial, final = 0.00313981 1.28574e-09 Final line search alpha, max atom move = 0.5 6.42869e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8736 | 6.8736 | 6.8736 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042587 | 0.042587 | 0.042587 | 0.0 | 0.61 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.01 Other | | 0.1069 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146618 ave 146618 max 146618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146618 Ave neighs/atom = 1263.95 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 : 353264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353264 -3.0402972 -3.0402972 -0.18951226 0.072098096 -0.039866363 -0.60076851 -3.0402972 0 353300 -3.0402983 -3.0402983 0.00068469641 -0.054605627 -0.04099572 0.097655436 -3.0402983 0 353400 -3.0402984 -3.0402984 -0.030523599 0.0092856235 -0.057439914 -0.043416505 -3.0402984 0 353500 -3.0402984 -3.0402984 -0.0023590824 -0.00037757233 0.00095605153 -0.0076557265 -3.0402984 0 353600 -3.0402984 -3.0402984 4.6583035e-05 -0.00022597467 0.00023134342 0.00013438036 -3.0402984 0 353617 -3.0402984 -3.0402984 1.6947816e-05 4.5970903e-07 -5.8590466e-06 5.6242786e-05 -3.0402984 0 Loop time of 6.81461 on 1 procs for 353 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04029718194 -3.04029839719 -3.04029839719 Force two-norm initial, final = 0.00101815 1.83437e-07 Force max component initial, final = 0.000825456 7.72776e-08 Final line search alpha, max atom move = 0.5 3.86388e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6634 | 6.6634 | 6.6634 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044112 | 0.044112 | 0.044112 | 0.0 | 0.65 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.01 Other | | 0.1063 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146601 ave 146601 max 146601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146601 Ave neighs/atom = 1263.8 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 : 353617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353617 -3.040566 -3.040566 -1.0630714 0.35334261 -0.17291254 -3.3696442 -3.040566 0 353700 -3.0405718 -3.0405718 0.019321426 -0.024489765 -0.038814179 0.12126822 -3.0405718 0 353800 -3.0405719 -3.0405719 0.02475232 0.024518821 0.030443669 0.019294471 -3.0405719 0 353900 -3.0405719 -3.0405719 2.394328e-05 9.5748803e-05 0.00016266248 -0.00018658144 -3.0405719 0 353973 -3.0405719 -3.0405719 1.899063e-08 1.5336523e-06 -1.0854676e-06 -3.9121279e-07 -3.0405719 0 Loop time of 6.95714 on 1 procs for 356 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04056602109 -3.04057189917 -3.04057189917 Force two-norm initial, final = 0.00483364 3.25953e-08 Force max component initial, final = 0.00462982 7.29731e-09 Final line search alpha, max atom move = 0.5 3.64865e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8053 | 6.8053 | 6.8053 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043552 | 0.043552 | 0.043552 | 0.0 | 0.63 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.01 Other | | 0.1075 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146609 ave 146609 max 146609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146609 Ave neighs/atom = 1263.87 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 : 353973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353973 -3.041057 -3.041057 -1.9165625 0.63387915 -0.30619572 -6.0773709 -3.041057 0 354000 -3.0410723 -3.0410723 -0.2468945 0.42623648 -0.044329145 -1.1225908 -3.0410723 0 354100 -3.041074 -3.041074 0.0040682638 -0.00075241512 -0.0097776079 0.022734814 -3.041074 0 354200 -3.0410741 -3.0410741 0.022630117 0.02449068 0.032066192 0.011333479 -3.0410741 0 354300 -3.0410741 -3.0410741 -0.00025300529 0.00027628416 -0.00014047813 -0.0008948219 -3.0410741 0 354326 -3.0410741 -3.0410741 1.2566057e-05 3.3090168e-05 4.8476615e-05 -4.3868611e-05 -3.0410741 0 Loop time of 7.14253 on 1 procs for 353 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 = -3.04105702356 -3.04107407373 -3.04107407373 Force two-norm initial, final = 0.00867997 2.94867e-07 Force max component initial, final = 0.00834947 6.65908e-08 Final line search alpha, max atom move = 0.5 3.32954e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7308 | 6.7308 | 6.7308 | 0.0 | 94.24 Neigh | 0.0057161 | 0.0057161 | 0.0057161 | 0.0 | 0.08 Comm | 0.10035 | 0.10035 | 0.10035 | 0.0 | 1.40 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.019315 | 0.019315 | 0.019315 | 0.0 | 0.27 Other | | 0.2862 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146636 ave 146636 max 146636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146636 Ave neighs/atom = 1264.1 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 : 354326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354326 -3.0417751 -3.0417751 -2.7551438 0.86305087 -0.44364626 -8.684836 -3.0417751 0 354400 -3.0418085 -3.0418085 0.12228711 0.26285237 -0.12851623 0.23252517 -3.0418085 0 354500 -3.0418096 -3.0418096 -0.087656461 -0.19266124 -0.054584611 -0.015723527 -3.0418096 0 354600 -3.0418096 -3.0418096 -0.019427108 -0.08328609 0.03486089 -0.0098561228 -3.0418096 0 354700 -3.0418096 -3.0418096 0.010583034 0.014838341 0.014598437 0.002312325 -3.0418096 0 354800 -3.0418096 -3.0418096 -0.00066874463 0.001760786 0.00070915454 -0.0044761744 -3.0418096 0 354900 -3.0418096 -3.0418096 -1.191372e-05 -5.6737755e-06 -2.9912902e-06 -2.7076095e-05 -3.0418096 0 355000 -3.0418096 -3.0418096 -4.4517724e-06 -5.5365196e-06 -5.3636997e-06 -2.4550978e-06 -3.0418096 0 355100 -3.0418096 -3.0418096 4.0075847e-08 7.7926213e-08 4.7295341e-09 3.7571793e-08 -3.0418096 0 355200 -3.0418096 -3.0418096 2.5627069e-09 7.8245843e-09 -3.2218743e-09 3.0854106e-09 -3.0418096 0 355253 -3.0418096 -3.0418096 -1.648317e-09 -6.7122251e-09 -2.8354811e-09 4.6027552e-09 -3.0418096 0 Loop time of 22.5278 on 1 procs for 927 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04177506073 -3.04180962661 -3.04180962661 Force two-norm initial, final = 0.0123899 1.18723e-11 Force max component initial, final = 0.0119299 9.21795e-12 Final line search alpha, max atom move = 1 9.21795e-12 Iterations, force evaluations = 927 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.031 | 22.031 | 22.031 | 0.0 | 97.80 Neigh | 0.0050189 | 0.0050189 | 0.0050189 | 0.0 | 0.02 Comm | 0.10901 | 0.10901 | 0.10901 | 0.0 | 0.48 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.01 Other | | 0.3809 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146838 ave 146838 max 146838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146838 Ave neighs/atom = 1265.84 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 : 355253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355253 -3.0427256 -3.0427256 -3.5809176 1.0577044 -0.576596 -11.223861 -3.0427256 0 355300 -3.0427807 -3.0427807 0.17259554 0.69894579 0.42264746 -0.60380663 -3.0427807 0 355400 -3.0427835 -3.0427835 -0.097177316 -0.24620756 -0.08476684 0.039442449 -3.0427835 0 355500 -3.0427836 -3.0427836 -0.010658818 -0.039248837 -0.019302096 0.026574478 -3.0427836 0 355600 -3.0427836 -3.0427836 -0.045046286 -0.0578351 -0.045223763 -0.032079996 -3.0427836 0 355700 -3.0427836 -3.0427836 -0.0010868044 0.0043461009 -0.00010330178 -0.0075032123 -3.0427836 0 355800 -3.0427836 -3.0427836 -7.4903693e-05 0.0027559449 0.00075852491 -0.0037391809 -3.0427836 0 355900 -3.0427836 -3.0427836 0.00012037894 0.0017379628 0.0015023259 -0.0028791518 -3.0427836 0 355959 -3.0427836 -3.0427836 2.3397504e-07 -2.3420248e-06 2.2370029e-06 8.0694704e-07 -3.0427836 0 Loop time of 19.3744 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 = -3.04272555219 -3.04278364821 -3.04278364821 Force two-norm initial, final = 0.016 1.75528e-07 Force max component initial, final = 0.0154142 3.78005e-08 Final line search alpha, max atom move = 0.5 1.89003e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.023 | 19.023 | 19.023 | 0.0 | 98.19 Neigh | 0.0041571 | 0.0041571 | 0.0041571 | 0.0 | 0.02 Comm | 0.10167 | 0.10167 | 0.10167 | 0.0 | 0.52 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.00 Other | | 0.2441 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146886 ave 146886 max 146886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146886 Ave neighs/atom = 1266.26 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 : 355959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355959 -3.0439115 -3.0439115 -4.3885581 1.1773167 -0.69932044 -13.643671 -3.0439115 0 356000 -3.0439949 -3.0439949 0.28038084 0.52165897 -0.20277068 0.52225423 -3.0439949 0 356100 -3.0439984 -3.0439984 0.043373836 0.035080127 0.079798284 0.015243098 -3.0439984 0 356200 -3.0439984 -3.0439984 -0.047359947 -0.052897693 -0.06871559 -0.020466558 -3.0439984 0 356300 -3.0439984 -3.0439984 -0.00030671253 -0.0001189621 -5.0082905e-05 -0.00075109257 -3.0439984 0 356315 -3.0439984 -3.0439984 -1.836773e-06 8.1894919e-06 -1.7641496e-05 3.9416849e-06 -3.0439984 0 Loop time of 10.1717 on 1 procs for 356 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04391152591 -3.04399839395 -3.04399839395 Force two-norm initial, final = 0.0194335 3.27573e-07 Force max component initial, final = 0.0187319 6.05918e-08 Final line search alpha, max atom move = 0.5 3.02959e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9518 | 9.9518 | 9.9518 | 0.0 | 97.84 Neigh | 0.0041907 | 0.0041907 | 0.0041907 | 0.0 | 0.04 Comm | 0.056286 | 0.056286 | 0.056286 | 0.0 | 0.55 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Other | | 0.1589 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146935 ave 146935 max 146935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146935 Ave neighs/atom = 1266.68 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356315 -3.0453292 -3.0453292 -5.1056442 1.2550033 -0.7908644 -15.781072 -3.0453292 0 356400 -3.0454428 -3.0454428 0.53940398 1.2491984 -0.062175224 0.43118876 -3.0454428 0 356500 -3.0454475 -3.0454475 0.086733626 0.24674109 0.15082162 -0.13736183 -3.0454475 0 356600 -3.0454478 -3.0454478 0.0067799374 -0.079177548 0.066814081 0.03270328 -3.0454478 0 356700 -3.0454479 -3.0454479 0.022854743 0.016698303 0.029523454 0.022342473 -3.0454479 0 356800 -3.0454479 -3.0454479 0.022824084 0.03654845 0.02911436 0.0028094402 -3.0454479 0 356900 -3.0454479 -3.0454479 0.010978534 0.012501997 0.0075903081 0.012843296 -3.0454479 0 357000 -3.0454479 -3.0454479 6.9917253e-05 -0.0018267994 0.0016024976 0.00043405352 -3.0454479 0 357100 -3.0454479 -3.0454479 -1.3201891e-05 -3.6945272e-05 -6.0181182e-05 5.7520782e-05 -3.0454479 0 357200 -3.0454479 -3.0454479 -1.2327129e-07 -4.1583427e-06 4.1999161e-06 -4.1138729e-07 -3.0454479 0 357242 -3.0454479 -3.0454479 3.3825036e-06 2.1102813e-06 3.4711829e-07 7.6901113e-06 -3.0454479 0 Loop time of 28.3857 on 1 procs for 927 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 = -3.04532918731 -3.04544789188 -3.04544789188 Force two-norm initial, final = 0.0224696 1.10504e-08 Force max component initial, final = 0.0216588 1.05545e-08 Final line search alpha, max atom move = 1 1.05545e-08 Iterations, force evaluations = 927 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.833 | 27.833 | 27.833 | 0.0 | 98.05 Neigh | 0.0041661 | 0.0041661 | 0.0041661 | 0.0 | 0.01 Comm | 0.18189 | 0.18189 | 0.18189 | 0.0 | 0.64 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.00 Other | | 0.3655 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147082 ave 147082 max 147082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147082 Ave neighs/atom = 1267.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357242 -3.0469592 -3.0469592 -5.7615211 1.1880894 -0.87330645 -17.599346 -3.0469592 0 357300 -3.0470958 -3.0470958 -0.33795606 -1.3302243 0.27773382 0.038622304 -3.0470958 0 357400 -3.0471089 -3.0471089 -0.039890765 0.14003028 -0.19212158 -0.067580994 -3.0471089 0 357500 -3.0471092 -3.0471092 -0.050740318 -0.013658168 -0.09088467 -0.047678117 -3.0471092 0 357600 -3.0471092 -3.0471092 0.0040368909 0.0034723031 0.0066889392 0.0019494305 -3.0471092 0 357700 -3.0471092 -3.0471092 -0.001484958 -0.001813257 -0.0043949509 0.0017533339 -3.0471092 0 357800 -3.0471092 -3.0471092 -6.8593493e-06 1.7277245e-05 -6.1102548e-06 -3.1745038e-05 -3.0471092 0 357822 -3.0471092 -3.0471092 -0.00013416629 -0.00012651579 -0.00015981995 -0.00011616312 -3.0471092 0 Loop time of 17.5677 on 1 procs for 580 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 = -3.04695922545 -3.0471092414 -3.0471092414 Force two-norm initial, final = 0.0250384 3.278e-07 Force max component initial, final = 0.0241444 2.19168e-07 Final line search alpha, max atom move = 1 2.19168e-07 Iterations, force evaluations = 580 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.145 | 17.145 | 17.145 | 0.0 | 97.59 Neigh | 0.038477 | 0.038477 | 0.038477 | 0.0 | 0.22 Comm | 0.095972 | 0.095972 | 0.095972 | 0.0 | 0.55 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.00 Other | | 0.2877 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147003 ave 147003 max 147003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147003 Ave neighs/atom = 1267.27 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 : 357822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357822 -3.0487547 -3.0487547 -6.1966864 1.0202175 -0.88412238 -18.726154 -3.0487547 0 357900 -3.0489226 -3.0489226 0.64847914 1.0393083 1.0761309 -0.1700018 -3.0489226 0 358000 -3.0489275 -3.0489275 -0.28871644 -0.18600716 -0.16370552 -0.51643664 -3.0489275 0 358100 -3.0489279 -3.0489279 -0.031184291 -0.053861625 -0.072469479 0.032778232 -3.0489279 0 358200 -3.0489279 -3.0489279 0.020020821 0.0036868349 0.040519946 0.015855684 -3.0489279 0 358300 -3.0489279 -3.0489279 -0.0039736856 -0.019899829 -0.0057926327 0.013771405 -3.0489279 0 358400 -3.0489279 -3.0489279 -0.0096677894 -0.023522107 -0.0049799613 -0.00050130028 -3.0489279 0 358500 -3.0489279 -3.0489279 0.0006972412 0.00067081907 0.0005336628 0.00088724174 -3.0489279 0 358533 -3.0489279 -3.0489279 3.4158272e-07 -1.1623549e-05 0.00019167118 -0.00017902288 -3.0489279 0 Loop time of 20.7311 on 1 procs for 711 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04875471858 -3.04892794285 -3.04892794285 Force two-norm initial, final = 0.0266268 3.90659e-07 Force max component initial, final = 0.0256786 2.62723e-07 Final line search alpha, max atom move = 0.5 1.31362e-07 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.288 | 20.288 | 20.288 | 0.0 | 97.86 Neigh | 0.014392 | 0.014392 | 0.014392 | 0.0 | 0.07 Comm | 0.10369 | 0.10369 | 0.10369 | 0.0 | 0.50 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.013237 | 0.013237 | 0.013237 | 0.0 | 0.06 Other | | 0.3115 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147051 ave 147051 max 147051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147051 Ave neighs/atom = 1267.68 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 : 358533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358533 -3.0506203 -3.0506203 -6.2829493 0.75042513 -0.79515077 -18.804122 -3.0506203 0 358600 -3.0507944 -3.0507944 1.1508933 -0.15658995 3.0517018 0.55756805 -3.0507944 0 358700 -3.0507979 -3.0507979 -0.074170547 0.050787558 -0.21658326 -0.056715944 -3.0507979 0 358800 -3.050798 -3.050798 -0.015236099 0.021375949 -0.047826251 -0.019257996 -3.050798 0 358900 -3.0507981 -3.0507981 0.011241158 0.010855386 0.0095363741 0.013331713 -3.0507981 0 359000 -3.0507981 -3.0507981 0.0037644263 0.0006055126 0.0020700441 0.0086177222 -3.0507981 0 359100 -3.0507981 -3.0507981 -0.0025130026 -0.0018113275 -0.0010320142 -0.0046956662 -3.0507981 0 359200 -3.0507981 -3.0507981 0.0014892919 0.0010628558 0.0013628368 0.0020421831 -3.0507981 0 359300 -3.0507981 -3.0507981 -1.3968836e-05 -9.0826612e-05 1.340524e-05 3.5514866e-05 -3.0507981 0 359400 -3.0507981 -3.0507981 -1.698615e-07 5.4430088e-07 3.2568259e-07 -1.379568e-06 -3.0507981 0 359451 -3.0507981 -3.0507981 2.6421019e-08 4.3395197e-08 5.0758224e-08 -1.4890365e-08 -3.0507981 0 Loop time of 27.7612 on 1 procs for 918 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0506203198 -3.05079806775 -3.05079806775 Force two-norm initial, final = 0.0267256 1.23024e-10 Force max component initial, final = 0.0257732 6.95416e-11 Final line search alpha, max atom move = 1 6.95416e-11 Iterations, force evaluations = 918 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.199 | 27.199 | 27.199 | 0.0 | 97.97 Neigh | 0.014769 | 0.014769 | 0.014769 | 0.0 | 0.05 Comm | 0.13578 | 0.13578 | 0.13578 | 0.0 | 0.49 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.00 Other | | 0.4103 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147060 ave 147060 max 147060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147060 Ave neighs/atom = 1267.76 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 : 359451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359451 -3.0523919 -3.0523919 -5.8521132 0.30166458 -0.56062897 -17.297375 -3.0523919 0 359500 -3.0525397 -3.0525397 -0.22337378 -0.79577111 1.0581025 -0.9324527 -3.0525397 0 359600 -3.052544 -3.052544 -0.21864112 -0.38938208 -0.28532172 0.018780423 -3.052544 0 359700 -3.0525445 -3.0525445 -0.039913264 0.093169004 -0.17268288 -0.04022592 -3.0525445 0 359800 -3.0525447 -3.0525447 0.0083522021 0.040294975 -0.0058359635 -0.0094024048 -3.0525447 0 359900 -3.0525447 -3.0525447 0.005113837 0.0099369049 0.0062092321 -0.00080462605 -3.0525447 0 360000 -3.0525447 -3.0525447 0.00013151104 0.00012706358 0.0002556301 1.1839435e-05 -3.0525447 0 360100 -3.0525447 -3.0525447 3.5907505e-06 6.9249857e-06 3.2388665e-06 6.0839942e-07 -3.0525447 0 360200 -3.0525447 -3.0525447 -1.7148504e-07 -1.5596762e-07 -3.8658945e-07 2.810195e-08 -3.0525447 0 360300 -3.0525447 -3.0525447 -8.6654161e-09 -2.1011472e-08 -1.191456e-08 6.9297839e-09 -3.0525447 0 360346 -3.0525447 -3.0525447 -5.1028419e-10 -7.2205274e-10 5.401353e-10 -1.3489351e-09 -3.0525447 0 Loop time of 28.3304 on 1 procs for 895 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0523918519 -3.0525446957 -3.0525446957 Force two-norm initial, final = 0.0245766 2.24659e-12 Force max component initial, final = 0.0236969 1.84814e-12 Final line search alpha, max atom move = 1 1.84814e-12 Iterations, force evaluations = 895 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.74 | 27.74 | 27.74 | 0.0 | 97.92 Neigh | 0.032781 | 0.032781 | 0.032781 | 0.0 | 0.12 Comm | 0.16996 | 0.16996 | 0.16996 | 0.0 | 0.60 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.00 Other | | 0.3858 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360346 -3.0538314 -3.0538314 -4.7123578 -0.29777852 -0.12929392 -13.710001 -3.0538314 0 360400 -3.053926 -3.053926 -0.31557637 -0.84155523 -0.85996934 0.75479546 -3.053926 0 360500 -3.0539295 -3.0539295 0.10329651 0.34686448 0.39097951 -0.42795448 -3.0539295 0 360600 -3.0539299 -3.0539299 -0.019383307 -0.078806081 -0.099686891 0.12034305 -3.0539299 0 360700 -3.05393 -3.05393 0.00022545427 -0.0018832743 0.0021909007 0.00036873648 -3.05393 0 360800 -3.05393 -3.05393 0.013629502 -0.0034460902 -0.010074677 0.054409273 -3.05393 0 360900 -3.05393 -3.05393 0.029337213 0.022715144 0.029297566 0.035998928 -3.05393 0 361000 -3.05393 -3.05393 0.001903242 0.0019411501 0.0042089376 -0.00044036167 -3.05393 0 361100 -3.05393 -3.05393 -0.00071268289 0.0015448374 0.001238139 -0.004921025 -3.05393 0 361200 -3.05393 -3.05393 -0.0028373583 -0.0048947593 -0.00085736688 -0.0027599486 -3.05393 0 361300 -3.05393 -3.05393 -0.0014556671 0.00010838362 -0.0022170291 -0.0022583559 -3.05393 0 361400 -3.05393 -3.05393 2.1322026e-05 -1.0544256e-05 5.2681762e-05 2.1828571e-05 -3.05393 0 361401 -3.05393 -3.05393 2.1322026e-05 -1.0544256e-05 5.2681762e-05 2.1828571e-05 -3.05393 0 Loop time of 31.7579 on 1 procs for 1055 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 = -3.05383138417 -3.0539300416 -3.0539300416 Force two-norm initial, final = 0.0194986 1.93887e-07 Force max component initial, final = 0.0187745 7.21207e-08 Final line search alpha, max atom move = 0.5 3.60604e-08 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.055 | 31.055 | 31.055 | 0.0 | 97.79 Neigh | 0.004941 | 0.004941 | 0.004941 | 0.0 | 0.02 Comm | 0.1907 | 0.1907 | 0.1907 | 0.0 | 0.60 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.017239 | 0.017239 | 0.017239 | 0.0 | 0.05 Other | | 0.4897 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147334 ave 147334 max 147334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147334 Ave neighs/atom = 1270.12 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 : 361401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361401 -3.0546731 -3.0546731 -2.7148071 -0.91784201 0.533252 -7.7598313 -3.0546731 0 361500 -3.0547109 -3.0547109 0.1770797 0.0077095185 0.19354306 0.32998651 -3.0547109 0 361600 -3.0547112 -3.0547112 -0.011575371 -0.11314499 0.1701248 -0.091705928 -3.0547112 0 361700 -3.0547112 -3.0547112 -0.0004328862 0.00179893 -0.0059795811 0.0028819925 -3.0547112 0 361764 -3.0547112 -3.0547112 -2.6992923e-05 1.5284381e-05 -1.1776322e-06 -9.5085516e-05 -3.0547112 0 Loop time of 10.8454 on 1 procs for 363 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 = -3.05467314228 -3.05471124484 -3.05471124484 Force two-norm initial, final = 0.0112204 3.1562e-07 Force max component initial, final = 0.0106229 1.30173e-07 Final line search alpha, max atom move = 0.5 6.50866e-08 Iterations, force evaluations = 363 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.593 | 10.593 | 10.593 | 0.0 | 97.67 Neigh | 0.004127 | 0.004127 | 0.004127 | 0.0 | 0.04 Comm | 0.084329 | 0.084329 | 0.084329 | 0.0 | 0.78 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Other | | 0.1636 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361764 -3.054736 -3.054736 -0.13243175 -1.5174835 1.3167104 -0.19652222 -3.054736 0 361800 -3.0547448 -3.0547448 0.39756345 0.54598422 0.21555962 0.43114649 -3.0547448 0 361900 -3.0547456 -3.0547456 0.053930095 0.23741909 -0.0072452436 -0.068383559 -3.0547456 0 362000 -3.054746 -3.054746 -0.11483862 -0.2293182 -0.027183596 -0.088014058 -3.054746 0 362100 -3.0547461 -3.0547461 -0.050225288 -0.10140807 -0.023845938 -0.025421858 -3.0547461 0 362200 -3.0547461 -3.0547461 0.01179799 0.019748715 -0.00017894065 0.015824195 -3.0547461 0 362300 -3.0547461 -3.0547461 0.0013719235 -0.0011578292 0.0029509856 0.002322614 -3.0547461 0 362400 -3.0547461 -3.0547461 -0.00062088419 -0.0015163621 -0.00061937342 0.00027308294 -3.0547461 0 362469 -3.0547461 -3.0547461 -2.0644629e-05 0.00033243058 -0.00015667613 -0.00023768833 -3.0547461 0 Loop time of 21.1321 on 1 procs for 705 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 = -3.05473600514 -3.05474612477 -3.05474612477 Force two-norm initial, final = 0.00327463 6.41021e-07 Force max component initial, final = 0.002077 4.55025e-07 Final line search alpha, max atom move = 0.5 2.27513e-07 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.698 | 20.698 | 20.698 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13953 | 0.13953 | 0.13953 | 0.0 | 0.66 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.00 Other | | 0.293 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147274 ave 147274 max 147274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147274 Ave neighs/atom = 1269.6 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 : 362469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362469 -3.0540412 -3.0540412 2.485259 -1.9896633 2.031878 7.4135623 -3.0540412 0 362500 -3.0540707 -3.0540707 1.2596116 1.1676631 0.81563631 1.7955353 -3.0540707 0 362600 -3.0540728 -3.0540728 0.22142614 0.39505052 0.35670038 -0.087472478 -3.0540728 0 362700 -3.054073 -3.054073 0.0056816264 0.027829376 0.056791997 -0.067576494 -3.054073 0 362800 -3.0540731 -3.0540731 -0.0032032746 0.0012564931 0.0066476618 -0.017513979 -3.0540731 0 362900 -3.0540731 -3.0540731 -5.0517293e-05 -0.00047861439 0.00046331417 -0.00013625167 -3.0540731 0 363000 -3.0540731 -3.0540731 -1.9774171e-05 -1.2604414e-05 -1.4646146e-05 -3.2071952e-05 -3.0540731 0 363100 -3.0540731 -3.0540731 -6.9931924e-06 -2.4546034e-06 -4.3154508e-06 -1.4209523e-05 -3.0540731 0 363176 -3.0540731 -3.0540731 -3.9013235e-08 -1.2321598e-07 -5.6828239e-09 1.1859101e-08 -3.0540731 0 Loop time of 21.729 on 1 procs for 707 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 = -3.05404120889 -3.05407314252 -3.05407314252 Force two-norm initial, final = 0.0113389 1.23699e-09 Force max component initial, final = 0.0101469 3.40868e-10 Final line search alpha, max atom move = 0.5 1.70434e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.255 | 21.255 | 21.255 | 0.0 | 97.82 Neigh | 0.0041897 | 0.0041897 | 0.0041897 | 0.0 | 0.02 Comm | 0.13332 | 0.13332 | 0.13332 | 0.0 | 0.61 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.00 Other | | 0.335 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147238 ave 147238 max 147238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147238 Ave neighs/atom = 1269.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363176 -3.0528055 -3.0528055 4.5274551 -2.3156692 2.5011284 13.396906 -3.0528055 0 363200 -3.0528777 -3.0528777 0.87562628 0.76206671 0.82973274 1.0350794 -3.0528777 0 363300 -3.0528855 -3.0528855 -0.02991573 -0.047881708 -0.057372447 0.015506967 -3.0528855 0 363400 -3.0528856 -3.0528856 0.0092214935 -0.036890226 0.01751836 0.047036346 -3.0528856 0 363500 -3.0528856 -3.0528856 0.0028264624 -0.0016360732 0.0030910191 0.0070244412 -3.0528856 0 363600 -3.0528856 -3.0528856 7.1545737e-06 0.0001456591 0.00019090824 -0.00031510361 -3.0528856 0 363700 -3.0528856 -3.0528856 4.6632133e-05 2.7307338e-05 4.3601902e-05 6.898716e-05 -3.0528856 0 363800 -3.0528856 -3.0528856 -4.5113082e-08 -1.5979524e-06 5.338736e-07 9.2873954e-07 -3.0528856 0 363882 -3.0528856 -3.0528856 6.7788659e-10 6.0683538e-09 -1.0443933e-09 -2.9903007e-09 -3.0528856 0 Loop time of 20.3901 on 1 procs for 706 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 = -3.05280554528 -3.05288562483 -3.05288562483 Force two-norm initial, final = 0.0196216 1.02281e-10 Force max component initial, final = 0.0183391 2.32342e-11 Final line search alpha, max atom move = 0.5 1.16171e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.043 | 20.043 | 20.043 | 0.0 | 98.30 Neigh | 0.009815 | 0.009815 | 0.009815 | 0.0 | 0.05 Comm | 0.077788 | 0.077788 | 0.077788 | 0.0 | 0.38 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.00 Other | | 0.2587 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 363882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363882 -3.0513121 -3.0513121 5.6781491 -2.4269862 2.6481739 16.81326 -3.0513121 0 363900 -3.0514147 -3.0514147 -3.4910468 -7.6480471 -0.57315307 -2.2519403 -3.0514147 0 364000 -3.05143 -3.05143 -0.075940366 -0.12222131 -0.081742886 -0.023856901 -3.05143 0 364100 -3.0514301 -3.0514301 -0.01334108 -0.011720199 -0.024699837 -0.0036032039 -3.0514301 0 364200 -3.0514301 -3.0514301 -0.0073009573 -0.0036658005 -0.0066746269 -0.011562445 -3.0514301 0 364300 -3.0514301 -3.0514301 -0.00043702711 -0.00049720975 -0.00013353476 -0.00068033683 -3.0514301 0 364400 -3.0514301 -3.0514301 -0.00020425567 -0.00010129045 -8.3467735e-05 -0.00042800884 -3.0514301 0 364500 -3.0514301 -3.0514301 -1.8898076e-05 6.0720759e-06 0.00010094937 -0.00016371567 -3.0514301 0 364600 -3.0514301 -3.0514301 1.8362675e-05 2.9445074e-05 6.0458437e-05 -3.4815487e-05 -3.0514301 0 364634 -3.0514301 -3.0514301 -7.7479204e-06 -1.3401926e-05 -6.3737195e-06 -3.4681153e-06 -3.0514301 0 Loop time of 26.3301 on 1 procs for 752 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05131210247 -3.05143014698 -3.05143014698 Force two-norm initial, final = 0.0243828 2.11396e-08 Force max component initial, final = 0.023022 1.83601e-08 Final line search alpha, max atom move = 1 1.83601e-08 Iterations, force evaluations = 752 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.725 | 25.725 | 25.725 | 0.0 | 97.70 Neigh | 0.01321 | 0.01321 | 0.01321 | 0.0 | 0.05 Comm | 0.20331 | 0.20331 | 0.20331 | 0.0 | 0.77 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.00 Other | | 0.3874 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 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 : 364634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364634 -3.0503229 -3.0503229 4.0890273 0.85303634 -0.51772712 11.931773 -3.0503229 0 364700 -3.050379 -3.050379 -0.39336216 -0.1692285 -0.69918766 -0.31167031 -3.050379 0 364800 -3.0503822 -3.0503822 -0.18196266 -0.44186509 -0.099995101 -0.0040277805 -3.0503822 0 364900 -3.0503826 -3.0503826 -0.033427199 -0.049321753 -0.041846717 -0.0091131281 -3.0503826 0 365000 -3.0503828 -3.0503828 -0.00012566774 0.01044414 0.0020132042 -0.012834347 -3.0503828 0 365100 -3.0503828 -3.0503828 0.0012911953 -0.0055188244 -0.0056662796 0.01505869 -3.0503828 0 365200 -3.0503828 -3.0503828 -0.00011846693 -0.00012538386 -0.0001597329 -7.0284022e-05 -3.0503828 0 365268 -3.0503828 -3.0503828 -0.000131838 -7.4651836e-07 -4.928591e-05 -0.00034548156 -3.0503828 0 Loop time of 20.2325 on 1 procs for 634 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05032287507 -3.05038277781 -3.05038277781 Force two-norm initial, final = 0.0169956 4.78782e-07 Force max component initial, final = 0.0163435 4.73207e-07 Final line search alpha, max atom move = 1 4.73207e-07 Iterations, force evaluations = 634 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.715 | 19.715 | 19.715 | 0.0 | 97.44 Neigh | 0.025192 | 0.025192 | 0.025192 | 0.0 | 0.12 Comm | 0.11365 | 0.11365 | 0.11365 | 0.0 | 0.56 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.00 Other | | 0.3776 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147106 ave 147106 max 147106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147106 Ave neighs/atom = 1268.16 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 : 365268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365268 -3.0486732 -3.0486732 6.2481426 -2.1417546 2.13664 18.749542 -3.0486732 0 365300 -3.0488087 -3.0488087 -0.056570121 0.045305312 -0.19270159 -0.022314082 -3.0488087 0 365400 -3.0488134 -3.0488134 -0.11874296 -0.009330338 -0.13498716 -0.21191137 -3.0488134 0 365500 -3.0488141 -3.0488141 -0.053606382 -0.035118785 -0.043792764 -0.081907599 -3.0488141 0 365600 -3.0488143 -3.0488143 -0.017096373 -0.032574963 -0.01669761 -0.0020165475 -3.0488143 0 365700 -3.0488144 -3.0488144 0.013830269 -0.0090345854 0.033464162 0.01706123 -3.0488144 0 365800 -3.0488144 -3.0488144 0.0058881869 0.015254019 -0.00029826332 0.0027088052 -3.0488144 0 365900 -3.0488144 -3.0488144 0.000786362 -0.00056276433 0.0012857735 0.0016360768 -3.0488144 0 365974 -3.0488144 -3.0488144 -2.4735083e-07 9.2208107e-06 -2.6912211e-05 1.6949347e-05 -3.0488144 0 Loop time of 20.3434 on 1 procs for 706 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 = -3.04867316956 -3.04881438098 -3.04881438098 Force two-norm initial, final = 0.0269371 3.29404e-07 Force max component initial, final = 0.0256889 7.05217e-08 Final line search alpha, max atom move = 0.5 3.52609e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.927 | 19.927 | 19.927 | 0.0 | 97.95 Neigh | 0.015968 | 0.015968 | 0.015968 | 0.0 | 0.08 Comm | 0.13534 | 0.13534 | 0.13534 | 0.0 | 0.67 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.00 Other | | 0.2641 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147086 ave 147086 max 147086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147086 Ave neighs/atom = 1267.98 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 : 365974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365974 -3.0472481 -3.0472481 5.8034568 -2.0131615 1.9142864 17.509245 -3.0472481 0 366000 -3.0473579 -3.0473579 -0.43032668 -0.12335891 -0.16930195 -0.99831919 -3.0473579 0 366100 -3.047369 -3.047369 -0.26868846 -0.19300195 -0.37383846 -0.23922496 -3.047369 0 366200 -3.0473703 -3.0473703 0.0037051653 0.012212006 -0.027108153 0.026011643 -3.0473703 0 366300 -3.0473704 -3.0473704 -0.027098976 -0.064578346 -0.019166053 0.0024474701 -3.0473704 0 366400 -3.0473704 -3.0473704 -0.02621988 -0.022313161 -0.033965462 -0.022381016 -3.0473704 0 366500 -3.0473704 -3.0473704 -0.00036837554 -0.00054685695 0.0011533513 -0.0017116209 -3.0473704 0 366600 -3.0473704 -3.0473704 0.0011015902 0.001601067 0.0019958085 -0.00029210495 -3.0473704 0 366682 -3.0473704 -3.0473704 3.6293105e-06 -4.2411853e-05 5.2303388e-05 9.9639603e-07 -3.0473704 0 Loop time of 20.5145 on 1 procs for 708 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04724805429 -3.04737040261 -3.04737040261 Force two-norm initial, final = 0.0251387 1.18856e-07 Force max component initial, final = 0.023999 7.17128e-08 Final line search alpha, max atom move = 0.5 3.58564e-08 Iterations, force evaluations = 708 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.067 | 20.067 | 20.067 | 0.0 | 97.82 Neigh | 0.014624 | 0.014624 | 0.014624 | 0.0 | 0.07 Comm | 0.13983 | 0.13983 | 0.13983 | 0.0 | 0.68 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.00 Other | | 0.2917 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146954 ave 146954 max 146954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146954 Ave neighs/atom = 1266.84 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 : 366682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366682 -3.0460247 -3.0460247 5.0306654 -1.808845 1.6058404 15.295001 -3.0460247 0 366700 -3.046102 -3.046102 -0.46176517 -0.63373936 -0.70703754 -0.044518603 -3.046102 0 366800 -3.0461142 -3.0461142 -0.45523677 -0.52081099 -0.29641766 -0.54848168 -3.0461142 0 366900 -3.0461174 -3.0461174 -0.10699021 -0.084301501 -0.14196526 -0.094703882 -3.0461174 0 367000 -3.0461183 -3.0461183 -0.091371785 -0.10106502 -0.098274017 -0.074776317 -3.0461183 0 367100 -3.0461186 -3.0461186 -0.014563118 -0.019282153 -0.0097427049 -0.014664495 -3.0461186 0 367200 -3.0461186 -3.0461186 -0.017958205 -0.029048314 -0.030305647 0.0054793475 -3.0461186 0 367300 -3.0461186 -3.0461186 3.0545382e-06 0.00021261549 -0.00024171819 3.8266314e-05 -3.0461186 0 367398 -3.0461186 -3.0461186 1.274727e-06 -3.5722782e-06 -1.6981838e-06 9.0946429e-06 -3.0461186 0 Loop time of 23.6604 on 1 procs for 716 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 = -3.04602473696 -3.04611856979 -3.04611856979 Force two-norm initial, final = 0.0219567 2.66028e-08 Force max component initial, final = 0.020972 1.247e-08 Final line search alpha, max atom move = 0.5 6.23499e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.193 | 23.193 | 23.193 | 0.0 | 98.02 Neigh | 0.015203 | 0.015203 | 0.015203 | 0.0 | 0.06 Comm | 0.096343 | 0.096343 | 0.096343 | 0.0 | 0.41 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.00 Other | | 0.3546 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146850 ave 146850 max 146850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146850 Ave neighs/atom = 1265.95 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 : 367398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367398 -3.0450271 -3.0450271 4.1397892 -1.5071361 1.29001 12.636494 -3.0450271 0 367400 -3.0450313 -3.0450313 0.36990828 1.742257 1.2816778 -1.9142099 -3.0450313 0 367500 -3.0450911 -3.0450911 0.11476209 0.16238266 0.093717814 0.088185794 -3.0450911 0 367600 -3.0450916 -3.0450916 0.027772114 0.039846209 0.012055995 0.031414138 -3.0450916 0 367700 -3.0450917 -3.0450917 0.024685678 0.014327199 0.039416412 0.020313422 -3.0450917 0 367800 -3.0450917 -3.0450917 -0.0014224594 -0.003727011 -0.00015870333 -0.00038166377 -3.0450917 0 367900 -3.0450917 -3.0450917 -0.0007597264 -0.00094757596 -8.7744589e-05 -0.0012438587 -3.0450917 0 368000 -3.0450917 -3.0450917 -4.8695306e-05 -2.9759052e-05 5.7378516e-05 -0.00017370538 -3.0450917 0 368100 -3.0450917 -3.0450917 -7.3993774e-06 -7.1429877e-06 -4.8545764e-06 -1.0200568e-05 -3.0450917 0 368105 -3.0450917 -3.0450917 6.5553706e-10 3.8045176e-07 -1.6222551e-07 -2.1625963e-07 -3.0450917 0 Loop time of 21.852 on 1 procs for 707 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04502712066 -3.04509169313 -3.04509169313 Force two-norm initial, final = 0.0181344 9.21534e-09 Force max component initial, final = 0.0173326 2.65206e-09 Final line search alpha, max atom move = 0.5 1.32603e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.433 | 21.433 | 21.433 | 0.0 | 98.08 Neigh | 0.010849 | 0.010849 | 0.010849 | 0.0 | 0.05 Comm | 0.095431 | 0.095431 | 0.095431 | 0.0 | 0.44 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.00 Other | | 0.3115 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146766 ave 146766 max 146766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146766 Ave neighs/atom = 1265.22 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 : 368105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368105 -3.0442641 -3.0442641 3.1471983 -1.1993135 0.96566222 9.6752463 -3.0442641 0 368200 -3.0443029 -3.0443029 -0.10245126 -0.12317068 -0.11063047 -0.073552643 -3.0443029 0 368300 -3.044303 -3.044303 -0.031465758 -0.010309182 -0.025606737 -0.058481356 -3.044303 0 368400 -3.0443031 -3.0443031 -1.4064162e-05 -0.00064045059 0.0045884921 -0.003990234 -3.0443031 0 368468 -3.0443031 -3.0443031 -2.3861449e-05 -3.5203901e-05 3.8255329e-06 -4.0205979e-05 -3.0443031 0 Loop time of 11.9486 on 1 procs for 363 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 = -3.04426414413 -3.04430305187 -3.04430305187 Force two-norm initial, final = 0.0138956 2.4991e-07 Force max component initial, final = 0.0132746 5.5163e-08 Final line search alpha, max atom move = 0.5 2.75815e-08 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.623 | 11.623 | 11.623 | 0.0 | 97.28 Neigh | 0.0096829 | 0.0096829 | 0.0096829 | 0.0 | 0.08 Comm | 0.12679 | 0.12679 | 0.12679 | 0.0 | 1.06 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Other | | 0.188 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146882 ave 146882 max 146882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146882 Ave neighs/atom = 1266.22 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 : 368468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368468 -3.0437366 -3.0437366 2.1858606 -0.8222212 0.66914782 6.7106551 -3.0437366 0 368500 -3.0437547 -3.0437547 0.18340776 0.14827499 0.35652445 0.045423827 -3.0437547 0 368600 -3.043756 -3.043756 0.056595448 0.040452202 0.06543632 0.063897823 -3.043756 0 368700 -3.043756 -3.043756 0.031099454 0.025360148 -0.030061989 0.098000204 -3.043756 0 368800 -3.043756 -3.043756 -0.00066573534 -0.0003240242 -0.0026396133 0.00096643144 -3.043756 0 368900 -3.043756 -3.043756 -1.909345e-05 -0.0012246851 0.00052057237 0.00064683242 -3.043756 0 369000 -3.043756 -3.043756 2.7749131e-06 1.1506721e-05 -3.1119562e-05 2.7937581e-05 -3.043756 0 369100 -3.043756 -3.043756 -8.5686365e-06 6.907985e-07 -2.3619841e-05 -2.7768671e-06 -3.043756 0 369143 -3.043756 -3.043756 -8.0890315e-07 2.5986619e-06 -8.840448e-06 3.8150767e-06 -3.043756 0 Loop time of 18.0369 on 1 procs for 675 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 = -3.04373657948 -3.04375604221 -3.04375604221 Force two-norm initial, final = 0.00964326 1.3721e-08 Force max component initial, final = 0.00920921 1.21337e-08 Final line search alpha, max atom move = 1 1.21337e-08 Iterations, force evaluations = 675 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.692 | 17.692 | 17.692 | 0.0 | 98.09 Neigh | 0.0049541 | 0.0049541 | 0.0049541 | 0.0 | 0.03 Comm | 0.089178 | 0.089178 | 0.089178 | 0.0 | 0.49 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.01 Other | | 0.2496 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146849 ave 146849 max 146849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146849 Ave neighs/atom = 1265.94 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369143 -3.0434434 -3.0434434 1.2196199 -0.44400635 0.3639439 3.7389221 -3.0434434 0 369200 -3.0434501 -3.0434501 0.032338992 0.3212738 0.0058764837 -0.23013331 -3.0434501 0 369300 -3.0434503 -3.0434503 0.020301293 0.082416512 0.06778389 -0.089296523 -3.0434503 0 369400 -3.0434503 -3.0434503 -3.7331675e-05 4.8686749e-05 0.00023590881 -0.00039659058 -3.0434503 0 369500 -3.0434503 -3.0434503 -4.454759e-06 -4.1890183e-06 -1.3320603e-05 4.1453445e-06 -3.0434503 0 369533 -3.0434503 -3.0434503 1.1053373e-05 2.5839787e-05 -1.1512508e-05 1.8832841e-05 -3.0434503 0 Loop time of 11.0789 on 1 procs for 390 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0434433901 -3.04345026628 -3.04345026628 Force two-norm initial, final = 0.00539056 6.25485e-08 Force max component initial, final = 0.00513183 3.54697e-08 Final line search alpha, max atom move = 0.5 1.77349e-08 Iterations, force evaluations = 390 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057909 | 0.057909 | 0.057909 | 0.0 | 0.52 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.01 Other | | 0.1475 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146834 ave 146834 max 146834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146834 Ave neighs/atom = 1265.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369533 -3.0433833 -3.0433833 0.26418795 -0.099477495 0.084289339 0.80775201 -3.0433833 0 369600 -3.0433846 -3.0433846 -0.030940541 -0.019450666 -0.038289896 -0.035081061 -3.0433846 0 369700 -3.0433847 -3.0433847 -0.04715943 -0.12243041 -0.044434471 0.02538659 -3.0433847 0 369800 -3.0433847 -3.0433847 0.0033192306 0.0036808881 -0.0071116958 0.0133885 -3.0433847 0 369888 -3.0433847 -3.0433847 -4.9136372e-07 1.1736044e-05 1.166047e-06 -1.4376182e-05 -3.0433847 0 Loop time of 10.4105 on 1 procs for 355 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04338331343 -3.04338469649 -3.04338469649 Force two-norm initial, final = 0.00129465 2.66508e-07 Force max component initial, final = 0.00110877 9.24736e-08 Final line search alpha, max atom move = 0.5 4.62368e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.198 | 10.198 | 10.198 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058929 | 0.058929 | 0.058929 | 0.0 | 0.57 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Other | | 0.1524 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146802 ave 146802 max 146802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146802 Ave neighs/atom = 1265.53 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 : 369888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369888 -3.0435559 -3.0435559 -0.6443298 0.2795472 -0.18901063 -2.023526 -3.0435559 0 369900 -3.0435582 -3.0435582 0.32357808 -0.10766378 0.63040815 0.44798988 -3.0435582 0 370000 -3.0435587 -3.0435587 -0.045934013 -0.031777184 -0.032928206 -0.073096648 -3.0435587 0 370100 -3.0435588 -3.0435588 -0.0050599961 0.0073874657 -0.015898116 -0.0066693377 -3.0435588 0 370200 -3.0435588 -3.0435588 7.857225e-05 -4.7688225e-05 4.945685e-05 0.00023394813 -3.0435588 0 370300 -3.0435588 -3.0435588 2.2854516e-05 -6.0092942e-07 -1.042699e-05 7.9591469e-05 -3.0435588 0 370400 -3.0435588 -3.0435588 -6.6761751e-05 -6.8171949e-05 -7.1828276e-05 -6.0285029e-05 -3.0435588 0 370500 -3.0435588 -3.0435588 1.5000011e-06 3.4053589e-06 4.1026365e-06 -3.0079922e-06 -3.0435588 0 370589 -3.0435588 -3.0435588 4.0759258e-07 -6.1319312e-07 -1.3331017e-07 1.969281e-06 -3.0435588 0 Loop time of 23.4971 on 1 procs for 701 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04355589736 -3.04355879218 -3.04355879218 Force two-norm initial, final = 0.00296104 2.93868e-09 Force max component initial, final = 0.00277768 2.70322e-09 Final line search alpha, max atom move = 1 2.70322e-09 Iterations, force evaluations = 701 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.084 | 23.084 | 23.084 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11191 | 0.11191 | 0.11191 | 0.0 | 0.48 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.00 Other | | 0.2996 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146805 ave 146805 max 146805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146805 Ave neighs/atom = 1265.56 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 : 370589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370589 -3.0439623 -3.0439623 -1.5644764 0.60513385 -0.47375011 -4.824813 -3.0439623 0 370600 -3.0439714 -3.0439714 0.087155662 -0.025036628 -0.2062099 0.49271351 -3.0439714 0 370700 -3.0439731 -3.0439731 0.062965321 0.040676506 0.068520471 0.079698985 -3.0439731 0 370800 -3.0439734 -3.0439734 0.10000638 0.19604178 0.036695699 0.067281671 -3.0439734 0 370900 -3.0439735 -3.0439735 0.021764489 0.014708646 0.038978997 0.011605826 -3.0439735 0 371000 -3.0439735 -3.0439735 -0.0021243509 -0.023037542 -0.0054596523 0.022124142 -3.0439735 0 371100 -3.0439735 -3.0439735 0.00027856002 0.00040846158 0.00038827722 3.8941269e-05 -3.0439735 0 371200 -3.0439735 -3.0439735 -1.8578056e-05 -1.6856496e-05 -2.1599951e-05 -1.7277722e-05 -3.0439735 0 371293 -3.0439735 -3.0439735 1.03483e-07 -1.6098655e-07 -1.9159888e-07 6.6303442e-07 -3.0439735 0 Loop time of 26.9194 on 1 procs for 704 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04396228606 -3.04397352145 -3.04397352145 Force two-norm initial, final = 0.00694065 2.20718e-09 Force max component initial, final = 0.00662266 9.101e-10 Final line search alpha, max atom move = 0.5 4.5505e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.308 | 26.308 | 26.308 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16915 | 0.16915 | 0.16915 | 0.0 | 0.63 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0016596 | 0.0016596 | 0.0016596 | 0.0 | 0.01 Other | | 0.4402 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146830 ave 146830 max 146830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146830 Ave neighs/atom = 1265.78 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 : 371293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371293 -3.0446038 -3.0446038 -2.426941 0.92461578 -0.72059267 -7.4848462 -3.0446038 0 371300 -3.0446216 -3.0446216 0.2877067 0.5381408 -0.1422617 0.467241 -3.0446216 0 371400 -3.0446296 -3.0446296 0.12298074 0.10380486 0.14396814 0.12116923 -3.0446296 0 371500 -3.0446298 -3.0446298 0.043948347 0.035280646 0.040185527 0.056378867 -3.0446298 0 371600 -3.0446298 -3.0446298 0.021930087 0.01792037 0.057519019 -0.0096491269 -3.0446298 0 371700 -3.0446298 -3.0446298 0.0052891836 0.0086189404 0.014529848 -0.007281237 -3.0446298 0 371800 -3.0446298 -3.0446298 -0.0012877581 -0.0038363687 -0.003425615 0.0033987094 -3.0446298 0 371900 -3.0446298 -3.0446298 0.00063475858 0.0036680679 0.0013569261 -0.0031207183 -3.0446298 0 371997 -3.0446298 -3.0446298 -2.3615914e-06 -3.6848225e-06 -5.0903376e-06 1.6903859e-06 -3.0446298 0 Loop time of 20.897 on 1 procs for 704 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04460383508 -3.04462982781 -3.04462982781 Force two-norm initial, final = 0.0107441 1.21993e-08 Force max component initial, final = 0.0102727 6.9851e-09 Final line search alpha, max atom move = 0.5 3.49255e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.301 | 20.301 | 20.301 | 0.0 | 97.15 Neigh | 0.0059531 | 0.0059531 | 0.0059531 | 0.0 | 0.03 Comm | 0.1561 | 0.1561 | 0.1561 | 0.0 | 0.75 Output | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.00 Modify | 0.0019748 | 0.0019748 | 0.0019748 | 0.0 | 0.01 Other | | 0.4314 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146946 ave 146946 max 146946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146946 Ave neighs/atom = 1266.78 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 : 371997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371997 -3.0454805 -3.0454805 -3.2723055 1.1878623 -1.001932 -10.002847 -3.0454805 0 372000 -3.0454868 -3.0454868 3.0702793 -4.2634014 2.0494224 11.424817 -3.0454868 0 372100 -3.045527 -3.045527 -0.041178908 -0.011856049 0.015747251 -0.12742793 -3.045527 0 372200 -3.045527 -3.045527 -0.0016606916 -0.0059725875 -0.002271238 0.0032617506 -3.045527 0 372300 -3.045527 -3.045527 -8.590776e-05 -8.8437568e-05 -0.00019632081 2.7035095e-05 -3.045527 0 372352 -3.045527 -3.045527 -2.1869363e-07 7.8336255e-06 -3.9665643e-06 -4.5231421e-06 -3.045527 0 Loop time of 13.2286 on 1 procs for 355 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04548051845 -3.04552703792 -3.04552703792 Force two-norm initial, final = 0.0143495 2.09724e-07 Force max component initial, final = 0.0137259 4.01498e-08 Final line search alpha, max atom move = 0.5 2.00749e-08 Iterations, force evaluations = 355 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.765 | 12.765 | 12.765 | 0.0 | 96.49 Neigh | 0.007484 | 0.007484 | 0.007484 | 0.0 | 0.06 Comm | 0.14547 | 0.14547 | 0.14547 | 0.0 | 1.10 Output | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.00 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.01 Other | | 0.3094 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146994 ave 146994 max 146994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146994 Ave neighs/atom = 1267.19 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 : 372352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372352 -3.0465868 -3.0465868 -4.0247193 1.4462717 -1.2446114 -12.275818 -3.0465868 0 372400 -3.0466515 -3.0466515 0.26574876 -0.50042461 1.0014454 0.29622552 -3.0466515 0 372500 -3.0466572 -3.0466572 -0.046045436 -0.1935197 0.30295043 -0.24756704 -3.0466572 0 372600 -3.0466579 -3.0466579 -0.014255894 -0.10751093 0.05430535 0.010437898 -3.0466579 0 372700 -3.046658 -3.046658 0.0082587324 -0.048691956 0.083615007 -0.010146854 -3.046658 0 372800 -3.046658 -3.046658 -0.016775176 -0.042223974 -0.042404659 0.034303106 -3.046658 0 372900 -3.046658 -3.046658 -0.0030168916 -0.0038332256 -0.0034678551 -0.0017495943 -3.046658 0 373000 -3.046658 -3.046658 -0.00010420496 -5.3459413e-05 -6.2576687e-05 -0.00019657879 -3.046658 0 373056 -3.046658 -3.046658 -1.759221e-05 4.3190538e-05 6.2646805e-05 -0.00015861397 -3.046658 0 Loop time of 21.5936 on 1 procs for 704 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04658680949 -3.0466580145 -3.0466580145 Force two-norm initial, final = 0.0176111 2.91307e-07 Force max component initial, final = 0.0168407 2.17599e-07 Final line search alpha, max atom move = 0.5 1.088e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.861 | 20.861 | 20.861 | 0.0 | 96.61 Neigh | 0.005023 | 0.005023 | 0.005023 | 0.0 | 0.02 Comm | 0.27466 | 0.27466 | 0.27466 | 0.0 | 1.27 Output | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.00 Modify | 0.0023305 | 0.0023305 | 0.0023305 | 0.0 | 0.01 Other | | 0.4494 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147122 ave 147122 max 147122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147122 Ave neighs/atom = 1268.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373056 -3.0479049 -3.0479049 -4.7053748 1.6297351 -1.4940434 -14.251816 -3.0479049 0 373100 -3.0479926 -3.0479926 -0.27442585 0.81644331 -1.5086985 -0.13102239 -3.0479926 0 373200 -3.0480007 -3.0480007 -0.33307987 -0.51647318 -0.54939928 0.066632849 -3.0480007 0 373300 -3.0480021 -3.0480021 -0.12789097 -0.084156128 -0.1949371 -0.10457968 -3.0480021 0 373400 -3.0480021 -3.0480021 -0.019223728 0.022216417 -0.069330035 -0.010557567 -3.0480021 0 373500 -3.0480022 -3.0480022 0.001092097 0.0029563935 0.0082796329 -0.0079597356 -3.0480022 0 373600 -3.0480022 -3.0480022 -0.00021061834 -0.00025319758 -0.00094251685 0.00056385942 -3.0480022 0 373700 -3.0480022 -3.0480022 2.1178018e-05 1.2440383e-05 7.6019574e-05 -2.4925903e-05 -3.0480022 0 373768 -3.0480022 -3.0480022 1.4408291e-07 7.2315792e-07 1.6776807e-06 -1.9685899e-06 -3.0480022 0 Loop time of 20.6411 on 1 procs for 712 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04790487811 -3.04800218671 -3.04800218671 Force two-norm initial, final = 0.0204441 4.78994e-09 Force max component initial, final = 0.0195454 2.69986e-09 Final line search alpha, max atom move = 0.5 1.34993e-09 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.047 | 20.047 | 20.047 | 0.0 | 97.12 Neigh | 0.012188 | 0.012188 | 0.012188 | 0.0 | 0.06 Comm | 0.18294 | 0.18294 | 0.18294 | 0.0 | 0.89 Output | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.00 Modify | 0.002388 | 0.002388 | 0.002388 | 0.0 | 0.01 Other | | 0.3961 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147034 ave 147034 max 147034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147034 Ave neighs/atom = 1267.53 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 : 373768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373768 -3.0493941 -3.0493941 -5.2080907 1.734507 -1.699903 -15.658876 -3.0493941 0 373800 -3.0494996 -3.0494996 0.61059415 3.1113415 0.028224604 -1.3077836 -3.0494996 0 373900 -3.0495128 -3.0495128 0.40554499 0.75062515 0.46761734 -0.0016075219 -3.0495128 0 374000 -3.0495134 -3.0495134 0.038103005 0.048529696 0.027601748 0.038177572 -3.0495134 0 374100 -3.0495134 -3.0495134 -0.00647098 -0.035942493 0.0040192047 0.012510348 -3.0495134 0 374200 -3.0495134 -3.0495134 -0.014343492 -0.0032309628 -0.0012563271 -0.038543186 -3.0495134 0 374300 -3.0495134 -3.0495134 -0.00012647183 -0.00024893818 -0.00034265832 0.00021218101 -3.0495134 0 374400 -3.0495134 -3.0495134 7.6419901e-05 6.1798726e-05 0.00013022084 3.7240137e-05 -3.0495134 0 374465 -3.0495134 -3.0495134 2.0116443e-05 -6.0965549e-06 5.9957947e-05 6.4879354e-06 -3.0495134 0 Loop time of 19.6772 on 1 procs for 697 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04939413525 -3.04951343181 -3.04951343181 Force two-norm initial, final = 0.0224643 8.32143e-08 Force max component initial, final = 0.0214674 8.21716e-08 Final line search alpha, max atom move = 1 8.21716e-08 Iterations, force evaluations = 697 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.999 | 18.999 | 18.999 | 0.0 | 96.55 Neigh | 0.0063193 | 0.0063193 | 0.0063193 | 0.0 | 0.03 Comm | 0.23003 | 0.23003 | 0.23003 | 0.0 | 1.17 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.0022342 | 0.0022342 | 0.0022342 | 0.0 | 0.01 Other | | 0.4389 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147230 ave 147230 max 147230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147230 Ave neighs/atom = 1269.22 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374465 -3.0509735 -3.0509735 -5.3907637 1.7946076 -1.845573 -16.121326 -3.0509735 0 374500 -3.0510865 -3.0510865 -0.050804618 1.2228756 -1.417664 0.042374547 -3.0510865 0 374600 -3.0510994 -3.0510994 -0.37711776 -0.66639913 0.16218708 -0.62714123 -3.0510994 0 374700 -3.0511019 -3.0511019 -0.20993093 -0.10401065 -0.31611607 -0.20966607 -3.0511019 0 374800 -3.0511021 -3.0511021 -0.046526935 0.034101198 -0.035108478 -0.13857353 -3.0511021 0 374900 -3.0511022 -3.0511022 -0.028205921 8.473193e-05 -0.041662023 -0.043040473 -3.0511022 0 375000 -3.0511022 -3.0511022 -0.018967129 -0.028309593 -0.010549224 -0.018042572 -3.0511022 0 375100 -3.0511022 -3.0511022 -0.005385083 -0.0037500392 -0.0073694855 -0.0050357242 -3.0511022 0 375200 -3.0511022 -3.0511022 0.00071478623 0.0029625933 0.0046376803 -0.0054559149 -3.0511022 0 375300 -3.0511022 -3.0511022 0.00033109192 -0.00029849896 -0.00049395875 0.0017857335 -3.0511022 0 375400 -3.0511022 -3.0511022 -4.8218457e-06 -4.298545e-06 -3.7825462e-06 -6.3844459e-06 -3.0511022 0 375500 -3.0511022 -3.0511022 3.7126398e-06 6.2744858e-06 4.8493526e-06 1.4081156e-08 -3.0511022 0 375600 -3.0511022 -3.0511022 3.5294762e-07 4.783211e-07 -5.6068644e-09 5.8612861e-07 -3.0511022 0 375700 -3.0511022 -3.0511022 -5.8188441e-09 -1.1362618e-08 2.4991483e-08 -3.1085398e-08 -3.0511022 0 375707 -3.0511022 -3.0511022 -2.8433781e-08 3.146923e-08 -8.7759272e-08 -2.9011302e-08 -3.0511022 0 Loop time of 39.8062 on 1 procs for 1242 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05097351404 -3.05110221711 -3.05110221711 Force two-norm initial, final = 0.0231499 1.39094e-10 Force max component initial, final = 0.0220928 1.20227e-10 Final line search alpha, max atom move = 1 1.20227e-10 Iterations, force evaluations = 1242 2479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.49 | 38.49 | 38.49 | 0.0 | 96.69 Neigh | 0.010018 | 0.010018 | 0.010018 | 0.0 | 0.03 Comm | 0.4117 | 0.4117 | 0.4117 | 0.0 | 1.03 Output | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.00 Modify | 0.0041397 | 0.0041397 | 0.0041397 | 0.0 | 0.01 Other | | 0.8896 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147130 ave 147130 max 147130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147130 Ave neighs/atom = 1268.36 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 : 375707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375707 -3.052501 -3.052501 -5.1030533 1.7420043 -1.8779648 -15.173199 -3.052501 0 375800 -3.0526108 -3.0526108 -0.09598859 -0.033145175 -0.98425301 0.72943242 -3.0526108 0 375900 -3.0526159 -3.0526159 0.12482453 -0.13508892 0.42099146 0.08857103 -3.0526159 0 376000 -3.0526167 -3.0526167 -0.057084408 -0.27000857 0.031893017 0.066862327 -3.0526167 0 376100 -3.0526168 -3.0526168 -0.0074020127 -0.011190216 -0.0090479425 -0.0019678801 -3.0526168 0 376200 -3.0526169 -3.0526169 0.0047571696 0.0043226534 0.0061460781 0.0038027773 -3.0526169 0 376300 -3.0526169 -3.0526169 9.0132883e-06 1.4410641e-05 3.6740228e-05 -2.4111004e-05 -3.0526169 0 376400 -3.0526169 -3.0526169 -1.7254844e-05 -1.2920017e-05 0.00013486368 -0.00017370819 -3.0526169 0 376500 -3.0526169 -3.0526169 -1.6277262e-06 -8.5263066e-06 -5.6916395e-06 9.3347674e-06 -3.0526169 0 376600 -3.0526169 -3.0526169 -4.4484273e-09 -1.5363475e-08 -1.917591e-08 2.1194102e-08 -3.0526169 0 376643 -3.0526169 -3.0526169 -6.2023483e-10 -7.127434e-11 1.5800441e-09 -3.3694742e-09 -3.0526169 0 Loop time of 30.0693 on 1 procs for 936 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05250097433 -3.05261685454 -3.05261685454 Force two-norm initial, final = 0.0218286 6.04793e-12 Force max component initial, final = 0.0207853 4.61604e-12 Final line search alpha, max atom move = 0.5 2.30802e-12 Iterations, force evaluations = 936 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.08 | 29.08 | 29.08 | 0.0 | 96.71 Neigh | 0.022591 | 0.022591 | 0.022591 | 0.0 | 0.08 Comm | 0.3589 | 0.3589 | 0.3589 | 0.0 | 1.19 Output | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.00 Modify | 0.0031068 | 0.0031068 | 0.0031068 | 0.0 | 0.01 Other | | 0.6037 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147122 ave 147122 max 147122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147122 Ave neighs/atom = 1268.29 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 : 376643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376643 -3.053761 -3.053761 -4.138659 1.5553113 -1.7300439 -12.241244 -3.053761 0 376700 -3.0538333 -3.0538333 0.40767777 1.1878301 -0.45427351 0.48947669 -3.0538333 0 376800 -3.0538379 -3.0538379 0.12026269 0.62071248 -0.18448925 -0.075435162 -3.0538379 0 376900 -3.0538387 -3.0538387 -0.13735297 -0.10181301 -0.069631251 -0.24061466 -3.0538387 0 377000 -3.0538388 -3.0538388 -0.0046786731 -0.097588515 0.072213437 0.011339058 -3.0538388 0 377100 -3.0538389 -3.0538389 0.024634548 0.082443716 0.032951393 -0.041491465 -3.0538389 0 377200 -3.0538389 -3.0538389 0.00046371457 0.00042460454 0.00042149557 0.0005450436 -3.0538389 0 377300 -3.0538389 -3.0538389 0.00013899451 -0.00014480924 -0.00018960069 0.00075139346 -3.0538389 0 377349 -3.0538389 -3.0538389 2.8903574e-09 -1.0530887e-06 6.7341023e-07 3.8834949e-07 -3.0538389 0 Loop time of 28.5759 on 1 procs for 706 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05376100198 -3.05383890569 -3.05383890569 Force two-norm initial, final = 0.0176942 2.40499e-08 Force max component initial, final = 0.0167628 6.91022e-09 Final line search alpha, max atom move = 0.5 3.45511e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.598 | 27.598 | 27.598 | 0.0 | 96.58 Neigh | 0.012254 | 0.012254 | 0.012254 | 0.0 | 0.04 Comm | 0.33274 | 0.33274 | 0.33274 | 0.0 | 1.16 Output | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.00 Modify | 0.0026608 | 0.0026608 | 0.0026608 | 0.0 | 0.01 Other | | 0.6295 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147094 ave 147094 max 147094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147094 Ave neighs/atom = 1268.05 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 : 377349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377349 -3.0544911 -3.0544911 -2.3431513 1.2424986 -1.3289198 -6.9430328 -3.0544911 0 377400 -3.054521 -3.054521 0.4245325 0.42578448 0.3140035 0.53380954 -3.054521 0 377500 -3.0545218 -3.0545218 0.018263883 0.047648049 0.032014352 -0.024870753 -3.0545218 0 377600 -3.0545219 -3.0545219 -0.079937265 -0.017124285 0.011799794 -0.2344873 -3.0545219 0 377700 -3.054522 -3.054522 -0.00020507317 -0.00041866211 -0.0001742224 -2.2335004e-05 -3.054522 0 377720 -3.054522 -3.054522 1.8834354e-06 1.2429573e-05 -3.5577253e-06 -3.2215411e-06 -3.054522 0 Loop time of 12.1863 on 1 procs for 371 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 = -3.05449109821 -3.05452197588 -3.05452197588 Force two-norm initial, final = 0.0102666 4.94102e-07 Force max component initial, final = 0.00950491 1.27818e-07 Final line search alpha, max atom move = 0.5 6.39091e-08 Iterations, force evaluations = 371 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.674 | 11.674 | 11.674 | 0.0 | 95.80 Neigh | 0.005311 | 0.005311 | 0.005311 | 0.0 | 0.04 Comm | 0.16274 | 0.16274 | 0.16274 | 0.0 | 1.34 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.01 Other | | 0.3424 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147210 ave 147210 max 147210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147210 Ave neighs/atom = 1269.05 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 : 377720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377720 -3.0544753 -3.0544753 0.17257067 0.7986565 -0.69649368 0.41554917 -3.0544753 0 377800 -3.0544848 -3.0544848 0.029153493 0.080389274 0.28143554 -0.27436433 -3.0544848 0 377900 -3.0544851 -3.0544851 -0.069555362 -0.30822444 0.027114863 0.072443493 -3.0544851 0 378000 -3.0544855 -3.0544855 0.021103226 0.027767189 0.066439308 -0.030896819 -3.0544855 0 378100 -3.0544855 -3.0544855 -0.0041124645 -0.00086393594 -0.0047388062 -0.0067346513 -3.0544855 0 378200 -3.0544855 -3.0544855 -0.0010501648 -0.0036946117 0.00033627949 0.00020783784 -3.0544855 0 378300 -3.0544855 -3.0544855 0.00013961307 0.00025653259 0.0001003496 6.1957024e-05 -3.0544855 0 378400 -3.0544855 -3.0544855 1.1157851e-07 -2.8219833e-07 3.3126785e-07 2.8566602e-07 -3.0544855 0 378425 -3.0544855 -3.0544855 1.0854424e-07 -5.9858004e-08 -3.8106955e-07 7.6656028e-07 -3.0544855 0 Loop time of 21.7896 on 1 procs for 705 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05447528128 -3.05448549537 -3.05448549537 Force two-norm initial, final = 0.00236509 1.29512e-09 Force max component initial, final = 0.00109318 1.04925e-09 Final line search alpha, max atom move = 0.5 5.24624e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.073 | 21.073 | 21.073 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28762 | 0.28762 | 0.28762 | 0.0 | 1.32 Output | 0.014313 | 0.014313 | 0.014313 | 0.0 | 0.07 Modify | 0.0023518 | 0.0023518 | 0.0023518 | 0.0 | 0.01 Other | | 0.4123 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 378425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378425 -3.0536723 -3.0536723 2.9274534 0.25685982 0.044317489 8.4811828 -3.0536723 0 378500 -3.0537108 -3.0537108 -0.098865417 -0.18553403 -0.10357015 -0.007492073 -3.0537108 0 378600 -3.0537123 -3.0537123 -0.054571413 0.0039436213 -0.13496568 -0.032692184 -3.0537123 0 378700 -3.0537125 -3.0537125 -0.04378284 -0.06424873 -0.03814588 -0.028953911 -3.0537125 0 378800 -3.0537126 -3.0537126 -0.020101856 -0.0010770171 -0.01421914 -0.045009411 -3.0537126 0 378900 -3.0537126 -3.0537126 -0.0010136412 -0.0051119256 -0.0039622082 0.0060332104 -3.0537126 0 379000 -3.0537126 -3.0537126 0.0018604463 0.0020208524 0.0026011954 0.00095929116 -3.0537126 0 379100 -3.0537126 -3.0537126 -0.00011126406 -3.4755075e-05 -5.2491062e-05 -0.00024654604 -3.0537126 0 379131 -3.0537126 -3.0537126 -2.266879e-09 -4.7535377e-06 4.0925165e-06 6.5422055e-07 -3.0537126 0 Loop time of 21.8049 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 = -3.05367234731 -3.05371257275 -3.05371257275 Force two-norm initial, final = 0.0121764 1.84505e-08 Force max component initial, final = 0.0116089 6.50805e-09 Final line search alpha, max atom move = 0.5 3.25402e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.976 | 20.976 | 20.976 | 0.0 | 96.20 Neigh | 0.05779 | 0.05779 | 0.05779 | 0.0 | 0.27 Comm | 0.29137 | 0.29137 | 0.29137 | 0.0 | 1.34 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.00 Modify | 0.0025272 | 0.0025272 | 0.0025272 | 0.0 | 0.01 Other | | 0.4762 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147190 ave 147190 max 147190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147190 Ave neighs/atom = 1268.88 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 : 379131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379131 -3.052257 -3.052257 5.2404653 -0.33952488 0.71107645 15.349844 -3.052257 0 379200 -3.052358 -3.052358 -0.010748668 0.61120853 0.17836976 -0.8218243 -3.052358 0 379300 -3.0523606 -3.0523606 0.11923183 0.2548298 0.24454921 -0.14168352 -3.0523606 0 379400 -3.0523609 -3.0523609 0.065982491 0.074540879 0.10989975 0.013506848 -3.0523609 0 379500 -3.052361 -3.052361 -0.0088291527 0.012861959 0.039214277 -0.078563693 -3.052361 0 379600 -3.052361 -3.052361 -0.010347997 -0.024332432 -0.00081278094 -0.0058987788 -3.052361 0 379700 -3.052361 -3.052361 0.0022725038 0.0072141808 0.010633327 -0.011029997 -3.052361 0 379800 -3.052361 -3.052361 -0.0045377626 -0.012494118 0.00031940646 -0.0014385757 -3.052361 0 379900 -3.052361 -3.052361 -0.011004523 -0.010373003 -0.010668182 -0.011972383 -3.052361 0 380000 -3.052361 -3.052361 2.9791972e-07 5.1601177e-07 1.7845029e-06 -1.4067555e-06 -3.052361 0 380100 -3.052361 -3.052361 6.6483414e-07 6.7807329e-07 1.5240542e-08 1.3011886e-06 -3.052361 0 380145 -3.052361 -3.052361 9.294538e-09 3.4072154e-09 7.9677348e-09 1.6508664e-08 -3.052361 0 Loop time of 34.244 on 1 procs for 1014 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 = -3.05225697241 -3.05236101867 -3.05236101867 Force two-norm initial, final = 0.0218683 2.86428e-11 Force max component initial, final = 0.0210143 2.25993e-11 Final line search alpha, max atom move = 1 2.25993e-11 Iterations, force evaluations = 1014 2017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.089 | 33.089 | 33.089 | 0.0 | 96.63 Neigh | 0.014763 | 0.014763 | 0.014763 | 0.0 | 0.04 Comm | 0.34109 | 0.34109 | 0.34109 | 0.0 | 1.00 Output | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.00 Modify | 0.0035915 | 0.0035915 | 0.0035915 | 0.0 | 0.01 Other | | 0.7943 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147102 ave 147102 max 147102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147102 Ave neighs/atom = 1268.12 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 : 380145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380145 -3.0505153 -3.0505153 6.6744633 -0.91200234 1.1411139 19.794278 -3.0505153 0 380200 -3.0506727 -3.0506727 -0.030678037 -0.67165708 -0.12257802 0.70220099 -3.0506727 0 380300 -3.050676 -3.050676 -0.034142551 -0.011264068 -0.038478589 -0.052684996 -3.050676 0 380400 -3.0506761 -3.0506761 -0.0079609417 -0.032201615 0.020677004 -0.012358214 -3.0506761 0 380500 -3.0506761 -3.0506761 0.011563086 0.0070003119 0.016378548 0.011310397 -3.0506761 0 380600 -3.0506761 -3.0506761 0.0022381353 0.0021815432 0.0024031075 0.0021297552 -3.0506761 0 380700 -3.0506761 -3.0506761 0.0040224595 0.0057807457 0.0021737989 0.0041128339 -3.0506761 0 380800 -3.0506761 -3.0506761 0.0012499004 0.00068158489 0.0021762203 0.00089189606 -3.0506761 0 380851 -3.0506761 -3.0506761 3.2829445e-07 3.318229e-05 -1.197144e-05 -2.0225967e-05 -3.0506761 0 Loop time of 28.3303 on 1 procs for 706 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05051530208 -3.05067609978 -3.05067609978 Force two-norm initial, final = 0.0281883 3.45481e-07 Force max component initial, final = 0.0271074 1.05195e-07 Final line search alpha, max atom move = 0.5 5.25973e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.108 | 25.108 | 25.108 | 0.0 | 88.63 Neigh | 0.036126 | 0.036126 | 0.036126 | 0.0 | 0.13 Comm | 0.3336 | 0.3336 | 0.3336 | 0.0 | 1.18 Output | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.00 Modify | 0.0025952 | 0.0025952 | 0.0025952 | 0.0 | 0.01 Other | | 2.849 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15287 ave 15287 max 15287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147063 ave 147063 max 147063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147063 Ave neighs/atom = 1267.78 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 : 380851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380851 -3.0487036 -3.0487036 7.2024601 -1.3225179 1.3428303 21.587068 -3.0487036 0 380900 -3.0488849 -3.0488849 0.12567215 0.1473498 0.14457694 0.085089716 -3.0488849 0 381000 -3.0488884 -3.0488884 0.002950184 0.0054307042 0.014928528 -0.01150868 -3.0488884 0 381100 -3.0488884 -3.0488884 -0.002264246 -0.0025418519 -0.0047766307 0.00052574447 -3.0488884 0 381200 -3.0488884 -3.0488884 0.00012684058 0.00016786615 -1.4474157e-05 0.00022712975 -3.0488884 0 381210 -3.0488884 -3.0488884 8.1921424e-08 4.1450546e-08 2.9457625e-07 -9.0262524e-08 -3.0488884 0 Loop time of 10.0216 on 1 procs for 359 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 = -3.04870356955 -3.04888844591 -3.04888844591 Force two-norm initial, final = 0.030753 2.22329e-08 Force max component initial, final = 0.0295746 4.79076e-09 Final line search alpha, max atom move = 0.5 2.39538e-09 Iterations, force evaluations = 359 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6873 | 9.6873 | 9.6873 | 0.0 | 96.66 Neigh | 0.031751 | 0.031751 | 0.031751 | 0.0 | 0.32 Comm | 0.099665 | 0.099665 | 0.099665 | 0.0 | 0.99 Output | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.01 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.01 Other | | 0.2006 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147066 ave 147066 max 147066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147066 Ave neighs/atom = 1267.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381210 -3.0469869 -3.0469869 7.023417 -1.5752059 1.3639394 21.281518 -3.0469869 0 381300 -3.0471616 -3.0471616 0.34385754 -0.26094236 0.59118062 0.70133437 -3.0471616 0 381400 -3.0471634 -3.0471634 -0.096189479 -0.13358029 -0.23762967 0.082641513 -3.0471634 0 381500 -3.0471636 -3.0471636 -0.076326911 -0.085958594 -0.10306472 -0.039957416 -3.0471636 0 381600 -3.0471636 -3.0471636 0.00097519455 0.0033196118 0.0029974379 -0.0033914661 -3.0471636 0 381700 -3.0471636 -3.0471636 0.0034105041 -0.0060271281 0.010692744 0.005565897 -3.0471636 0 381800 -3.0471636 -3.0471636 0.00060803607 0.0021566636 0.0011249406 -0.0014574959 -3.0471636 0 381900 -3.0471636 -3.0471636 0.0018065972 0.0042029812 -0.001709609 0.0029264193 -3.0471636 0 382000 -3.0471636 -3.0471636 -0.00010681395 0.00028753007 0.00027519072 -0.00088316264 -3.0471636 0 382100 -3.0471636 -3.0471636 -3.0053941e-05 -5.5282036e-05 -5.323593e-05 1.8356143e-05 -3.0471636 0 382185 -3.0471636 -3.0471636 6.7221831e-05 1.13881e-05 1.2123133e-05 0.00017815426 -3.0471636 0 Loop time of 27.4619 on 1 procs for 975 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 = -3.04698687415 -3.0471635919 -3.0471635919 Force two-norm initial, final = 0.0303334 2.45539e-07 Force max component initial, final = 0.0291691 2.44173e-07 Final line search alpha, max atom move = 1 2.44173e-07 Iterations, force evaluations = 975 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.541 | 26.541 | 26.541 | 0.0 | 96.65 Neigh | 0.040478 | 0.040478 | 0.040478 | 0.0 | 0.15 Comm | 0.26301 | 0.26301 | 0.26301 | 0.0 | 0.96 Output | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.00 Modify | 0.018837 | 0.018837 | 0.018837 | 0.0 | 0.07 Other | | 0.5974 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146962 ave 146962 max 146962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146962 Ave neighs/atom = 1266.91 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 : 382185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382185 -3.0454513 -3.0454513 6.4015485 -1.6363646 1.2522348 19.588775 -3.0454513 0 382200 -3.0455812 -3.0455812 -0.54779284 -0.95708024 -0.56552741 -0.12077088 -3.0455812 0 382300 -3.0455994 -3.0455994 0.2314069 0.51164925 0.057678231 0.12489323 -3.0455994 0 382400 -3.0456003 -3.0456003 0.038930569 0.030955161 0.070876809 0.014959738 -3.0456003 0 382500 -3.0456004 -3.0456004 0.060053477 0.13719456 0.0044942823 0.038471595 -3.0456004 0 382600 -3.0456004 -3.0456004 -0.00044534841 -0.0002206695 -0.0006987155 -0.00041666025 -3.0456004 0 382649 -3.0456004 -3.0456004 -0.00012932418 -0.00031645787 -3.0307192e-05 -4.1207492e-05 -3.0456004 0 Loop time of 13.4296 on 1 procs for 464 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0454513424 -3.04560044201 -3.04560044201 Force two-norm initial, final = 0.0279324 6.50532e-07 Force max component initial, final = 0.026861 4.34162e-07 Final line search alpha, max atom move = 0.5 2.17081e-07 Iterations, force evaluations = 464 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.01 | 13.01 | 13.01 | 0.0 | 96.88 Neigh | 0.015351 | 0.015351 | 0.015351 | 0.0 | 0.11 Comm | 0.1397 | 0.1397 | 0.1397 | 0.0 | 1.04 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.01 Other | | 0.2627 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146866 ave 146866 max 146866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146866 Ave neighs/atom = 1266.09 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 : 382649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382649 -3.0441354 -3.0441354 5.5472527 -1.5574389 1.0914983 17.107699 -3.0441354 0 382700 -3.0442463 -3.0442463 0.46404843 0.57153795 1.9243293 -1.103722 -3.0442463 0 382800 -3.0442496 -3.0442496 -0.0061031179 -0.013154842 -0.0082858703 0.0031313584 -3.0442496 0 382900 -3.0442496 -3.0442496 0.0013051002 -0.0078925842 -0.0034807607 0.015288645 -3.0442496 0 383000 -3.0442496 -3.0442496 -0.00012950497 -5.2604233e-05 -0.0002121032 -0.00012380749 -3.0442496 0 383003 -3.0442496 -3.0442496 -1.4070641e-05 -5.9175509e-05 9.3381723e-05 -7.6418136e-05 -3.0442496 0 Loop time of 10.5926 on 1 procs for 354 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 = -3.04413537178 -3.04424959169 -3.04424959169 Force two-norm initial, final = 0.0244049 2.17752e-07 Force max component initial, final = 0.0234688 1.28147e-07 Final line search alpha, max atom move = 0.5 6.40735e-08 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.269 | 10.269 | 10.269 | 0.0 | 96.94 Neigh | 0.017455 | 0.017455 | 0.017455 | 0.0 | 0.16 Comm | 0.091221 | 0.091221 | 0.091221 | 0.0 | 0.86 Output | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.01 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.01 Other | | 0.2134 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146742 ave 146742 max 146742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146742 Ave neighs/atom = 1265.02 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 : 383003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383003 -3.0430526 -3.0430526 4.5679107 -1.4053463 0.89362598 14.215453 -3.0430526 0 383100 -3.043131 -3.043131 -0.0046358065 0.28358355 -0.11419599 -0.18329498 -3.043131 0 383200 -3.0431325 -3.0431325 0.081737125 0.11745016 0.051141764 0.076619452 -3.0431325 0 383300 -3.0431325 -3.0431325 0.023714373 -0.0070213031 -0.017594937 0.09575936 -3.0431325 0 383400 -3.0431325 -3.0431325 -0.0013419201 -0.00080429984 -0.00085756094 -0.0023638996 -3.0431325 0 383500 -3.0431325 -3.0431325 0.0027725584 0.0058093205 0.0052586528 -0.0027502982 -3.0431325 0 383600 -3.0431325 -3.0431325 -0.00031477415 -6.7868525e-05 -0.00059718759 -0.00027926633 -3.0431325 0 383700 -3.0431325 -3.0431325 8.3966878e-06 1.120741e-05 5.2992267e-06 8.6834272e-06 -3.0431325 0 383713 -3.0431325 -3.0431325 -2.2161739e-08 -2.0288869e-07 2.0979498e-07 -7.3391507e-08 -3.0431325 0 Loop time of 19.2623 on 1 procs for 710 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 = -3.04305259934 -3.04313254722 -3.04313254722 Force two-norm initial, final = 0.0202921 6.18997e-09 Force max component initial, final = 0.0195086 1.34563e-09 Final line search alpha, max atom move = 0.5 6.72814e-10 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.726 | 18.726 | 18.726 | 0.0 | 97.22 Neigh | 0.017607 | 0.017607 | 0.017607 | 0.0 | 0.09 Comm | 0.17237 | 0.17237 | 0.17237 | 0.0 | 0.89 Output | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.00 Modify | 0.0017452 | 0.0017452 | 0.0017452 | 0.0 | 0.01 Other | | 0.3438 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146630 ave 146630 max 146630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146630 Ave neighs/atom = 1264.05 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 : 383713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383713 -3.0422047 -3.0422047 3.5753772 -1.1587089 0.70639535 11.178445 -3.0422047 0 383800 -3.0422542 -3.0422542 -0.13692556 -0.27010685 -0.21236037 0.071690536 -3.0422542 0 383900 -3.0422551 -3.0422551 0.011688677 0.027688365 0.019203293 -0.011825626 -3.0422551 0 384000 -3.0422551 -3.0422551 0.014630196 -0.032170958 -0.048643433 0.12470498 -3.0422551 0 384100 -3.0422552 -3.0422552 -0.018216264 -0.0034174258 -0.034075169 -0.017156199 -3.0422552 0 384200 -3.0422552 -3.0422552 -0.00064929591 -0.0023740962 -0.00022668314 0.00065289157 -3.0422552 0 384243 -3.0422552 -3.0422552 -0.00070285978 8.7619883e-05 -0.0013334379 -0.00086276134 -3.0422552 0 Loop time of 14.2563 on 1 procs for 530 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0422046777 -3.04225515194 -3.04225515194 Force two-norm initial, final = 0.0159673 2.49702e-06 Force max component initial, final = 0.0153457 1.83097e-06 Final line search alpha, max atom move = 1 1.83097e-06 Iterations, force evaluations = 530 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.847 | 13.847 | 13.847 | 0.0 | 97.13 Neigh | 0.011549 | 0.011549 | 0.011549 | 0.0 | 0.08 Comm | 0.11417 | 0.11417 | 0.11417 | 0.0 | 0.80 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.01 Other | | 0.2815 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146550 ave 146550 max 146550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146550 Ave neighs/atom = 1263.36 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 : 384243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384243 -3.0415882 -3.0415882 2.5929297 -0.86350759 0.50822781 8.1340687 -3.0415882 0 384300 -3.041615 -3.041615 -0.85576371 -0.70876773 -0.93711698 -0.92140643 -3.041615 0 384400 -3.0416158 -3.0416158 0.034180985 0.017598937 0.13970531 -0.054761297 -3.0416158 0 384500 -3.0416158 -3.0416158 -0.0018248106 -0.0092299743 0.0015521878 0.0022033548 -3.0416158 0 384600 -3.0416158 -3.0416158 -0.0065238569 -0.0069650256 -0.0067780612 -0.0058284838 -3.0416158 0 384700 -3.0416158 -3.0416158 0.00016783553 0.00011107708 5.1845947e-05 0.00034058357 -3.0416158 0 384800 -3.0416158 -3.0416158 4.5463419e-05 1.4529522e-05 3.8960369e-05 8.2900367e-05 -3.0416158 0 384900 -3.0416158 -3.0416158 4.3336247e-06 4.2727684e-06 1.8696757e-06 6.8584301e-06 -3.0416158 0 385000 -3.0416158 -3.0416158 -1.0637785e-07 -1.1602994e-06 9.6162746e-08 7.4500315e-07 -3.0416158 0 385100 -3.0416158 -3.0416158 2.4678875e-09 1.2149545e-07 -2.2240381e-08 -9.1851405e-08 -3.0416158 0 385200 -3.0416158 -3.0416158 1.8611018e-10 -1.2511924e-10 2.0184189e-10 4.8160788e-10 -3.0416158 0 385214 -3.0416158 -3.0416158 1.8613463e-10 2.2111677e-10 4.8749069e-11 2.8853804e-10 -3.0416158 0 Loop time of 26.237 on 1 procs for 971 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04158822404 -3.04161581387 -3.04161581387 Force two-norm initial, final = 0.0116267 5.72918e-13 Force max component initial, final = 0.0111693 3.96206e-13 Final line search alpha, max atom move = 1 3.96206e-13 Iterations, force evaluations = 971 1937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.451 | 25.451 | 25.451 | 0.0 | 97.00 Neigh | 0.010519 | 0.010519 | 0.010519 | 0.0 | 0.04 Comm | 0.23296 | 0.23296 | 0.23296 | 0.0 | 0.89 Output | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.00 Modify | 0.0024493 | 0.0024493 | 0.0024493 | 0.0 | 0.01 Other | | 0.5395 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146529 ave 146529 max 146529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146529 Ave neighs/atom = 1263.18 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 : 385214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385214 -3.0411989 -3.0411989 1.6355458 -0.54808319 0.308102 5.1466185 -3.0411989 0 385300 -3.0412106 -3.0412106 -0.057121667 -0.21307786 0.016437353 0.02527551 -3.0412106 0 385400 -3.0412107 -3.0412107 0.011781775 0.021878879 0.01152778 0.0019386663 -3.0412107 0 385500 -3.0412107 -3.0412107 -0.01208683 -0.022010825 -0.010405895 -0.003843768 -3.0412107 0 385587 -3.0412107 -3.0412107 0.00010469624 0.00010372101 0.00010388384 0.00010648387 -3.0412107 0 Loop time of 9.79045 on 1 procs for 373 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 = -3.04119887539 -3.04121067999 -3.04121067999 Force two-norm initial, final = 0.00736726 3.222e-07 Force max component initial, final = 0.00706846 1.46247e-07 Final line search alpha, max atom move = 0.5 7.31234e-08 Iterations, force evaluations = 373 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4901 | 9.4901 | 9.4901 | 0.0 | 96.93 Neigh | 0.0051901 | 0.0051901 | 0.0051901 | 0.0 | 0.05 Comm | 0.072255 | 0.072255 | 0.072255 | 0.0 | 0.74 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.01 Other | | 0.2217 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146885 ave 146885 max 146885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146885 Ave neighs/atom = 1266.25 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 : 385587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385587 -3.0410335 -3.0410335 0.68940639 -0.23941462 0.13564727 2.1719865 -3.0410335 0 385600 -3.041036 -3.041036 0.079155748 0.090844982 -0.13422971 0.28085197 -3.041036 0 385700 -3.0410365 -3.0410365 -0.047617021 -0.025838801 -0.06691403 -0.050098233 -3.0410365 0 385800 -3.0410366 -3.0410366 -0.0024853018 -0.0012438663 -0.0004016524 -0.0058103867 -3.0410366 0 385900 -3.0410366 -3.0410366 -0.00016479016 -0.00063197071 0.0014812561 -0.0013436559 -3.0410366 0 385948 -3.0410366 -3.0410366 -1.1654744e-06 -1.5876978e-06 1.2865634e-06 -3.1952888e-06 -3.0410366 0 Loop time of 9.58334 on 1 procs for 361 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04103349547 -3.0410365706 -3.0410365706 Force two-norm initial, final = 0.0031554 1.40239e-07 Force max component initial, final = 0.00298342 3.0752e-08 Final line search alpha, max atom move = 0.5 1.5376e-08 Iterations, force evaluations = 361 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3067 | 9.3067 | 9.3067 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082607 | 0.082607 | 0.082607 | 0.0 | 0.86 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.01 Other | | 0.1929 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146746 ave 146746 max 146746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146746 Ave neighs/atom = 1265.05 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 : 385948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385948 -3.0410904 -3.0410904 -0.19762268 0.094125306 -0.034824785 -0.65216856 -3.0410904 0 386000 -3.0410916 -3.0410916 -0.0061545991 -0.0087225561 0.005257207 -0.014998448 -3.0410916 0 386100 -3.0410916 -3.0410916 -0.007566872 -0.017522349 -0.0041247754 -0.001053492 -3.0410916 0 386200 -3.0410916 -3.0410916 0.0016447058 0.0023661561 0.00040590281 0.0021620584 -3.0410916 0 386300 -3.0410916 -3.0410916 -0.00011436237 -9.245727e-05 -0.00010637078 -0.00014425907 -3.0410916 0 386307 -3.0410916 -3.0410916 4.6027946e-08 2.6452855e-06 -1.1495127e-06 -1.3576889e-06 -3.0410916 0 Loop time of 9.69658 on 1 procs for 359 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04109035919 -3.04109161639 -3.04109161639 Force two-norm initial, final = 0.00108715 2.23807e-07 Force max component initial, final = 0.000895859 5.72498e-08 Final line search alpha, max atom move = 0.5 2.86249e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4228 | 9.4228 | 9.4228 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095774 | 0.095774 | 0.095774 | 0.0 | 0.99 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.01 Other | | 0.1768 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146729 ave 146729 max 146729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146729 Ave neighs/atom = 1264.91 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 : 386307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386307 -3.0413702 -3.0413702 -1.0927575 0.38416807 -0.21005804 -3.4523825 -3.0413702 0 386400 -3.0413763 -3.0413763 0.052837235 0.034776541 0.006700369 0.11703479 -3.0413763 0 386500 -3.0413764 -3.0413764 0.015714728 0.025073414 0.026557574 -0.0044868037 -3.0413764 0 386600 -3.0413764 -3.0413764 0.0050408102 0.0098831763 0.0059789058 -0.0007396515 -3.0413764 0 386700 -3.0413764 -3.0413764 -0.00024351375 -0.0006730416 -0.00010865089 5.1151227e-05 -3.0413764 0 386800 -3.0413764 -3.0413764 -0.00012605444 -1.7175427e-05 -0.00017164097 -0.00018934693 -3.0413764 0 386835 -3.0413764 -3.0413764 -7.1731356e-05 -0.00020508457 -1.9321568e-05 9.2120719e-06 -3.0413764 0 Loop time of 12.1737 on 1 procs for 528 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 = -3.04137021701 -3.04137639816 -3.04137639816 Force two-norm initial, final = 0.00495843 2.85116e-07 Force max component initial, final = 0.00474233 2.81685e-07 Final line search alpha, max atom move = 1 2.81685e-07 Iterations, force evaluations = 528 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.87 | 11.87 | 11.87 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087053 | 0.087053 | 0.087053 | 0.0 | 0.72 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.0037146 | 0.0037146 | 0.0037146 | 0.0 | 0.03 Other | | 0.2125 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146705 ave 146705 max 146705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146705 Ave neighs/atom = 1264.7 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 : 386835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386835 -3.0418757 -3.0418757 -1.954434 0.67176418 -0.37556278 -6.1595033 -3.0418757 0 386900 -3.0418927 -3.0418927 -0.004086483 0.14805815 0.020678649 -0.18099625 -3.0418927 0 387000 -3.0418933 -3.0418933 0.07066713 0.012179069 0.075316921 0.1245054 -3.0418933 0 387100 -3.0418934 -3.0418934 -0.020133957 -0.059963689 -0.032902511 0.03246433 -3.0418934 0 387200 -3.0418934 -3.0418934 0.0017452309 0.0022218018 -0.0022998276 0.0053137184 -3.0418934 0 387300 -3.0418934 -3.0418934 -0.0010681605 -0.0021962296 -0.0012124355 0.00020418362 -3.0418934 0 387400 -3.0418934 -3.0418934 0.0044362813 0.0046244194 0.0046350286 0.0040493958 -3.0418934 0 387500 -3.0418934 -3.0418934 -9.3875002e-05 -1.0839363e-05 -9.4333335e-05 -0.00017645231 -3.0418934 0 387539 -3.0418934 -3.0418934 3.663842e-05 5.5350714e-05 4.9331138e-05 5.2334062e-06 -3.0418934 0 Loop time of 16.9364 on 1 procs for 704 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0418757303 -3.04189336257 -3.04189336257 Force two-norm initial, final = 0.00880825 1.20884e-07 Force max component initial, final = 0.0084602 7.60121e-08 Final line search alpha, max atom move = 0.5 3.80061e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.481 | 16.481 | 16.481 | 0.0 | 97.31 Neigh | 0.0050251 | 0.0050251 | 0.0050251 | 0.0 | 0.03 Comm | 0.13433 | 0.13433 | 0.13433 | 0.0 | 0.79 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.01 Other | | 0.3143 | | | 1.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146768 ave 146768 max 146768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146768 Ave neighs/atom = 1265.24 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387539 -3.0426109 -3.0426109 -2.7991687 0.91234746 -0.53777144 -8.7720823 -3.0426109 0 387600 -3.0426449 -3.0426449 0.29997412 0.47528369 -0.28415078 0.70878944 -3.0426449 0 387700 -3.0426462 -3.0426462 0.14017598 0.093105886 0.081141435 0.24628061 -3.0426462 0 387800 -3.0426463 -3.0426463 0.0019648517 -0.079966309 0.062173775 0.023687089 -3.0426463 0 387900 -3.0426463 -3.0426463 0.0058650632 0.020850593 -0.0027497231 -0.00050568076 -3.0426463 0 388000 -3.0426463 -3.0426463 -0.010993157 -0.0051540258 -0.019839847 -0.0079855974 -3.0426463 0 388100 -3.0426463 -3.0426463 0.0032771842 0.0038286608 0.0026807956 0.0033220962 -3.0426463 0 388200 -3.0426463 -3.0426463 -6.494308e-05 -6.7787909e-05 -4.713094e-05 -7.9910392e-05 -3.0426463 0 388245 -3.0426463 -3.0426463 -2.1449753e-08 4.2011473e-08 -2.3921919e-07 1.3285846e-07 -3.0426463 0 Loop time of 16.258 on 1 procs for 706 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04261093524 -3.04264634892 -3.04264634892 Force two-norm initial, final = 0.0125281 2.00494e-08 Force max component initial, final = 0.0120467 4.59583e-09 Final line search alpha, max atom move = 0.5 2.29792e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.844 | 15.844 | 15.844 | 0.0 | 97.46 Neigh | 0.0052629 | 0.0052629 | 0.0052629 | 0.0 | 0.03 Comm | 0.12362 | 0.12362 | 0.12362 | 0.0 | 0.76 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.01 Other | | 0.2829 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146886 ave 146886 max 146886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146886 Ave neighs/atom = 1266.26 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 : 388245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388245 -3.0435796 -3.0435796 -3.6146297 1.1278351 -0.69843098 -11.273293 -3.0435796 0 388300 -3.0436363 -3.0436363 0.57379064 1.0628649 0.36683973 0.29166725 -3.0436363 0 388400 -3.0436385 -3.0436385 -0.067197521 -0.20114172 -0.16445718 0.16400634 -3.0436385 0 388500 -3.0436386 -3.0436386 -0.024117398 -0.012332567 -0.0050612685 -0.054958358 -3.0436386 0 388600 -3.0436386 -3.0436386 -0.010437378 -0.021148574 0.00049954031 -0.0106631 -3.0436386 0 388700 -3.0436386 -3.0436386 -0.045751958 -0.041337699 -0.045341611 -0.050576564 -3.0436386 0 388800 -3.0436386 -3.0436386 -0.0039541764 -0.0024016361 -0.0064728274 -0.0029880656 -3.0436386 0 388900 -3.0436386 -3.0436386 -0.00018020894 -0.00029473127 -5.422302e-05 -0.00019167253 -3.0436386 0 388945 -3.0436386 -3.0436386 -0.00016639844 0.00010184726 -0.00041365043 -0.00018739216 -3.0436386 0 Loop time of 14.4884 on 1 procs for 700 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04357962414 -3.04363860474 -3.04363860474 Force two-norm initial, final = 0.0160911 6.79103e-07 Force max component initial, final = 0.0154782 5.67791e-07 Final line search alpha, max atom move = 1 5.67791e-07 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.144 | 14.144 | 14.144 | 0.0 | 97.62 Neigh | 0.016984 | 0.016984 | 0.016984 | 0.0 | 0.12 Comm | 0.097555 | 0.097555 | 0.097555 | 0.0 | 0.67 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0013623 | 0.0013623 | 0.0013623 | 0.0 | 0.01 Other | | 0.2282 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146942 ave 146942 max 146942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146942 Ave neighs/atom = 1266.74 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 : 388945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388945 -3.0447817 -3.0447817 -4.4108813 1.264676 -0.85704415 -13.640276 -3.0447817 0 389000 -3.0448665 -3.0448665 -0.75825967 -1.3111289 -1.2217361 0.2580859 -3.0448665 0 389100 -3.044869 -3.044869 -0.0094629985 0.0047828988 -0.047589325 0.014417431 -3.044869 0 389200 -3.044869 -3.044869 -0.0073611948 -0.015299439 0.011910272 -0.018694417 -3.044869 0 389300 -3.0448691 -3.0448691 0.0010874479 0.00091243939 0.0015169571 0.00083294716 -3.0448691 0 389400 -3.0448691 -3.0448691 -0.0014041533 -0.0037395278 -0.0036489906 0.0031760585 -3.0448691 0 389500 -3.0448691 -3.0448691 0.00059643888 0.00074455318 0.00075001319 0.00029475028 -3.0448691 0 389600 -3.0448691 -3.0448691 -4.3217314e-05 -2.5752222e-05 -2.5646023e-05 -7.8253696e-05 -3.0448691 0 389655 -3.0448691 -3.0448691 -3.5022289e-08 -6.6426742e-07 3.8206662e-07 1.7713394e-07 -3.0448691 0 Loop time of 14.2001 on 1 procs for 710 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 = -3.04478174577 -3.04486905166 -3.04486905166 Force two-norm initial, final = 0.0194544 1.55284e-08 Force max component initial, final = 0.0187226 3.21188e-09 Final line search alpha, max atom move = 0.5 1.60594e-09 Iterations, force evaluations = 710 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.861 | 13.861 | 13.861 | 0.0 | 97.61 Neigh | 0.0053201 | 0.0053201 | 0.0053201 | 0.0 | 0.04 Comm | 0.099272 | 0.099272 | 0.099272 | 0.0 | 0.70 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.01 Other | | 0.2327 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147019 ave 147019 max 147019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147019 Ave neighs/atom = 1267.41 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 : 389655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389655 -3.0462078 -3.0462078 -5.1007983 1.3555771 -0.98326617 -15.674706 -3.0462078 0 389700 -3.0463145 -3.0463145 0.54819026 2.2577938 0.62622941 -1.2394524 -3.0463145 0 389800 -3.0463254 -3.0463254 0.030773947 0.04502935 -0.0015223327 0.048814822 -3.0463254 0 389900 -3.0463255 -3.0463255 -0.0046510635 -0.012531301 0.0033594913 -0.0047813802 -3.0463255 0 390000 -3.0463255 -3.0463255 -0.0075089001 -0.0050314807 -0.0059187568 -0.011576463 -3.0463255 0 390100 -3.0463255 -3.0463255 0.00017757929 -0.00028200298 0.00043197945 0.00038276139 -3.0463255 0 390200 -3.0463255 -3.0463255 0.00024249562 0.0005430186 -0.00034009625 0.00052456451 -3.0463255 0 390300 -3.0463255 -3.0463255 6.0790088e-06 -1.5198864e-06 7.582379e-06 1.2174534e-05 -3.0463255 0 390361 -3.0463255 -3.0463255 -8.2159569e-09 -3.8911074e-08 1.4800131e-07 -1.3373811e-07 -3.0463255 0 Loop time of 17.0831 on 1 procs for 706 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 = -3.04620781511 -3.0463254685 -3.0463254685 Force two-norm initial, final = 0.0223485 3.46943e-09 Force max component initial, final = 0.0215074 7.03365e-10 Final line search alpha, max atom move = 0.5 3.51682e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.695 | 16.695 | 16.695 | 0.0 | 97.73 Neigh | 0.0041189 | 0.0041189 | 0.0041189 | 0.0 | 0.02 Comm | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.63 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.0015225 | 0.0015225 | 0.0015225 | 0.0 | 0.01 Other | | 0.2738 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147114 ave 147114 max 147114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147114 Ave neighs/atom = 1268.22 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390361 -3.0478292 -3.0478292 -5.6867859 1.3146036 -1.0885353 -17.286426 -3.0478292 0 390400 -3.0479584 -3.0479584 0.28464303 -0.43034839 0.62934877 0.6549287 -3.0479584 0 390500 -3.0479733 -3.0479733 -0.17133316 -0.12946446 -0.54386411 0.15932908 -3.0479733 0 390600 -3.0479745 -3.0479745 -0.14039932 -0.21605735 -0.084133949 -0.12100667 -3.0479745 0 390700 -3.0479747 -3.0479747 -0.018743939 -0.019482871 -0.022269269 -0.014479676 -3.0479747 0 390800 -3.0479747 -3.0479747 -0.026302427 -0.028258588 -0.010896469 -0.039752224 -3.0479747 0 390900 -3.0479747 -3.0479747 -0.00054062651 -0.0037289028 -0.0063224791 0.0084295024 -3.0479747 0 391000 -3.0479747 -3.0479747 0.0016187555 0.0023255342 0.0016789969 0.00085173535 -3.0479747 0 391100 -3.0479747 -3.0479747 0.00094092308 0.00076767371 0.00067621658 0.001378879 -3.0479747 0 391200 -3.0479747 -3.0479747 -9.1818168e-06 -8.1129063e-05 0.00010925022 -5.5666611e-05 -3.0479747 0 391300 -3.0479747 -3.0479747 -1.4225104e-05 -9.2137678e-05 5.4122979e-05 -4.6606137e-06 -3.0479747 0 391400 -3.0479747 -3.0479747 3.3015211e-05 1.9645277e-05 6.8920683e-05 1.0479673e-05 -3.0479747 0 391424 -3.0479747 -3.0479747 -1.1639099e-05 -4.2091075e-05 -1.9440322e-05 2.6614099e-05 -3.0479747 0 Loop time of 24.7775 on 1 procs for 1063 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 = -3.04782924886 -3.04797472553 -3.04797472553 Force two-norm initial, final = 0.0246298 7.35401e-08 Force max component initial, final = 0.0237093 5.76996e-08 Final line search alpha, max atom move = 1 5.76996e-08 Iterations, force evaluations = 1063 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.156 | 24.156 | 24.156 | 0.0 | 97.49 Neigh | 0.004473 | 0.004473 | 0.004473 | 0.0 | 0.02 Comm | 0.17303 | 0.17303 | 0.17303 | 0.0 | 0.70 Output | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.00 Modify | 0.015373 | 0.015373 | 0.015373 | 0.0 | 0.06 Other | | 0.4282 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147247 ave 147247 max 147247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147247 Ave neighs/atom = 1269.37 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 : 391424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391424 -3.0495832 -3.0495832 -6.0153158 1.1852778 -1.1221124 -18.109113 -3.0495832 0 391500 -3.0497381 -3.0497381 -0.75814931 -2.0337367 -1.4227756 1.1820644 -3.0497381 0 391600 -3.0497453 -3.0497453 -0.017284751 -0.47972409 0.22565414 0.2022157 -3.0497453 0 391700 -3.0497456 -3.0497456 0.0034307352 -0.018291251 -0.021750779 0.050334235 -3.0497456 0 391800 -3.0497456 -3.0497456 0.0051276008 -1.5645363e-05 0.0037305826 0.011667865 -3.0497456 0 391900 -3.0497456 -3.0497456 -0.017738022 -0.014717757 -0.022322049 -0.016174259 -3.0497456 0 392000 -3.0497456 -3.0497456 -1.4794501e-05 1.6651055e-05 8.8022584e-05 -0.00014905714 -3.0497456 0 392100 -3.0497456 -3.0497456 1.1315586e-05 1.0795766e-05 1.1285339e-05 1.1865652e-05 -3.0497456 0 392144 -3.0497456 -3.0497456 -1.9327602e-07 -4.3624443e-07 2.3853533e-07 -3.8211897e-07 -3.0497456 0 Loop time of 16.0521 on 1 procs for 720 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 = -3.04958324243 -3.04974562095 -3.04974562095 Force two-norm initial, final = 0.0257884 3.84479e-09 Force max component initial, final = 0.0248268 6.68249e-10 Final line search alpha, max atom move = 0.5 3.34125e-10 Iterations, force evaluations = 720 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.643 | 15.643 | 15.643 | 0.0 | 97.45 Neigh | 0.010348 | 0.010348 | 0.010348 | 0.0 | 0.06 Comm | 0.11189 | 0.11189 | 0.11189 | 0.0 | 0.70 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.01 Other | | 0.2847 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147091 ave 147091 max 147091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147091 Ave neighs/atom = 1268.03 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 : 392144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392144 -3.0513516 -3.0513516 -5.9317174 0.94445286 -1.0494051 -17.6902 -3.0513516 0 392200 -3.0514996 -3.0514996 -0.28264939 -0.91188024 0.75369719 -0.68976511 -3.0514996 0 392300 -3.0515075 -3.0515075 -0.030868163 -0.35858507 -0.32934723 0.59532781 -3.0515075 0 392400 -3.0515086 -3.0515086 -0.061147164 0.080492314 -0.23317627 -0.03075754 -3.0515086 0 392500 -3.0515089 -3.0515089 0.021070318 0.0096438243 0.02209433 0.031472798 -3.0515089 0 392600 -3.0515089 -3.0515089 0.0043827134 0.011854008 -0.012225602 0.013519734 -3.0515089 0 392700 -3.0515089 -3.0515089 0.0030267695 0.0010163579 -0.00068923101 0.0087531817 -3.0515089 0 392800 -3.0515089 -3.0515089 0.00094436306 -0.00012524728 0.0018010874 0.001157249 -3.0515089 0 392885 -3.0515089 -3.0515089 -4.9545209e-06 -5.7101407e-05 3.1837134e-05 1.0400711e-05 -3.0515089 0 Loop time of 16.8029 on 1 procs for 741 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05135160266 -3.05150892007 -3.05150892007 Force two-norm initial, final = 0.0251815 3.14972e-07 Force max component initial, final = 0.0242414 7.82037e-08 Final line search alpha, max atom move = 0.5 3.91018e-08 Iterations, force evaluations = 741 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.407 | 16.407 | 16.407 | 0.0 | 97.65 Neigh | 0.008383 | 0.008383 | 0.008383 | 0.0 | 0.05 Comm | 0.12044 | 0.12044 | 0.12044 | 0.0 | 0.72 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0015635 | 0.0015635 | 0.0015635 | 0.0 | 0.01 Other | | 0.2649 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147116 ave 147116 max 147116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147116 Ave neighs/atom = 1268.24 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 : 392885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392885 -3.0529427 -3.0529427 -5.2368605 0.55006243 -0.80356029 -15.457084 -3.0529427 0 392900 -3.0530494 -3.0530494 -0.4393459 -0.55027146 -0.040569747 -0.72719648 -3.0530494 0 393000 -3.0530644 -3.0530644 -0.24589158 -0.36842552 -0.64069335 0.27144412 -3.0530644 0 393100 -3.053065 -3.053065 -0.044774254 -0.042715308 -0.071020284 -0.020587169 -3.053065 0 393200 -3.0530651 -3.0530651 -0.063613876 -0.070722806 -0.063707354 -0.056411468 -3.0530651 0 393300 -3.0530652 -3.0530652 -0.0057824709 -0.048261167 -0.034027586 0.064941341 -3.0530652 0 393400 -3.0530652 -3.0530652 6.7571466e-05 3.8121391e-05 4.5173535e-05 0.00011941947 -3.0530652 0 393500 -3.0530652 -3.0530652 9.113083e-06 1.9848458e-05 2.4942875e-05 -1.7452084e-05 -3.0530652 0 393594 -3.0530652 -3.0530652 -1.1417527e-09 1.4848069e-09 -2.8712206e-09 -2.0388443e-09 -3.0530652 0 Loop time of 18.0762 on 1 procs for 709 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05294265088 -3.05306516024 -3.05306516024 Force two-norm initial, final = 0.0219972 2.25647e-10 Force max component initial, final = 0.0211721 5.41741e-11 Final line search alpha, max atom move = 0.5 2.7087e-11 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.384 | 17.384 | 17.384 | 0.0 | 96.17 Neigh | 0.005729 | 0.005729 | 0.005729 | 0.0 | 0.03 Comm | 0.40141 | 0.40141 | 0.40141 | 0.0 | 2.22 Output | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.00 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.01 Other | | 0.2832 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147242 ave 147242 max 147242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147242 Ave neighs/atom = 1269.33 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 : 393594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393594 -3.0541008 -3.0541008 -3.7829338 0.0079259503 -0.34743965 -11.009288 -3.0541008 0 393600 -3.0541453 -3.0541453 0.39334339 0.94781969 -0.12404178 0.35625227 -3.0541453 0 393700 -3.0541661 -3.0541661 -0.16320732 -0.044693935 -0.34814208 -0.096785937 -3.0541661 0 393800 -3.0541665 -3.0541665 -0.0045036257 0.095495344 0.11745024 -0.22645646 -3.0541665 0 393900 -3.0541666 -3.0541666 0.019623772 -0.040402672 0.042277831 0.056996158 -3.0541666 0 394000 -3.0541667 -3.0541667 -0.020771843 -0.028523599 0.0058411342 -0.039633065 -3.0541667 0 394100 -3.0541667 -3.0541667 0.0015599214 0.0024766949 0.00068150443 0.0015215648 -3.0541667 0 394200 -3.0541667 -3.0541667 -1.6438606e-06 -4.8112981e-06 8.7486394e-07 -9.951477e-07 -3.0541667 0 394300 -3.0541667 -3.0541667 2.1106592e-10 -9.7748141e-09 4.7641088e-08 -3.7233076e-08 -3.0541667 0 Loop time of 13.247 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 = -3.05410084046 -3.05416668073 -3.05416668073 Force two-norm initial, final = 0.0156867 1.04381e-09 Force max component initial, final = 0.0150743 2.06029e-10 Final line search alpha, max atom move = 0.5 1.03015e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.953 | 12.953 | 12.953 | 0.0 | 97.78 Neigh | 0.0042601 | 0.0042601 | 0.0042601 | 0.0 | 0.03 Comm | 0.082171 | 0.082171 | 0.082171 | 0.0 | 0.62 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.01 Other | | 0.2067 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147242 ave 147242 max 147242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147242 Ave neighs/atom = 1269.33 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 : 394300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394300 -3.0545776 -3.0545776 -1.5093992 -0.54645503 0.31929737 -4.30104 -3.0545776 0 394400 -3.0545958 -3.0545958 0.021161792 0.14022455 0.13097718 -0.20771636 -3.0545958 0 394500 -3.054596 -3.054596 0.018783675 0.027577531 -0.095458171 0.12423167 -3.054596 0 394600 -3.054596 -3.054596 -0.0094625725 0.00031643579 3.2015211e-05 -0.028736168 -3.054596 0 394700 -3.054596 -3.054596 -0.012486278 -0.0070833698 -0.029275915 -0.0010995482 -3.054596 0 394800 -3.054596 -3.054596 -0.00041254991 -0.00073703631 -0.00029585324 -0.00020476018 -3.054596 0 394900 -3.054596 -3.054596 -1.9864197e-06 -4.1941996e-06 -7.791193e-06 6.0261334e-06 -3.054596 0 395000 -3.054596 -3.054596 3.0453802e-08 2.7354964e-08 -5.3916041e-10 6.4545603e-08 -3.054596 0 395010 -3.054596 -3.054596 8.6851408e-09 3.0047359e-08 -1.6859749e-08 1.2867813e-08 -3.054596 0 Loop time of 13.4184 on 1 procs for 710 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05457756693 -3.05459604802 -3.05459604802 Force two-norm initial, final = 0.00638766 5.65553e-11 Force max component initial, final = 0.00588763 4.11268e-11 Final line search alpha, max atom move = 0.5 2.05634e-11 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.12 | 13.12 | 13.12 | 0.0 | 97.78 Neigh | 0.0043449 | 0.0043449 | 0.0043449 | 0.0 | 0.03 Comm | 0.083613 | 0.083613 | 0.083613 | 0.0 | 0.62 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.01 Other | | 0.2092 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147238 ave 147238 max 147238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147238 Ave neighs/atom = 1269.29 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 : 395010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395010 -3.054258 -3.054258 1.1907499 -1.0910185 1.079463 3.5838052 -3.054258 0 395100 -3.0542729 -3.0542729 -0.23628376 -0.18471169 -0.12466164 -0.39947796 -3.0542729 0 395200 -3.0542732 -3.0542732 0.051417861 0.086198277 0.028378329 0.039676977 -3.0542732 0 395300 -3.0542733 -3.0542733 -0.020439841 -0.0060561194 -0.031548849 -0.023714555 -3.0542733 0 395400 -3.0542733 -3.0542733 -0.0045521228 -0.0041440406 -0.0014172951 -0.0080950327 -3.0542733 0 395500 -3.0542733 -3.0542733 -0.00014447141 -4.5701621e-05 8.3782821e-05 -0.00047149542 -3.0542733 0 395600 -3.0542733 -3.0542733 1.497469e-05 0.00022634601 1.0538145e-05 -0.00019196008 -3.0542733 0 395612 -3.0542733 -3.0542733 -4.7320784e-05 -6.9857017e-05 -4.4959354e-05 -2.7145981e-05 -3.0542733 0 Loop time of 11.3931 on 1 procs for 602 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05425801643 -3.05427326027 -3.05427326027 Force two-norm initial, final = 0.00577863 1.42329e-07 Force max component initial, final = 0.00490533 9.56303e-08 Final line search alpha, max atom move = 1 9.56303e-08 Iterations, force evaluations = 602 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.144 | 11.144 | 11.144 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071481 | 0.071481 | 0.071481 | 0.0 | 0.63 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.01 Other | | 0.1767 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147206 ave 147206 max 147206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147206 Ave neighs/atom = 1269.02 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 : 395612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395612 -3.0532457 -3.0532457 3.653729 -1.586881 1.7340614 10.814006 -3.0532457 0 395700 -3.0533015 -3.0533015 -0.76332433 -0.60442393 -0.51922865 -1.1663204 -3.0533015 0 395800 -3.0533023 -3.0533023 -0.069841128 -0.057517932 0.045038218 -0.19704367 -3.0533023 0 395900 -3.0533024 -3.0533024 -0.012188336 -0.0073930672 0.026487464 -0.055659405 -3.0533024 0 396000 -3.0533025 -3.0533025 0.026128187 0.021304318 0.030891228 0.026189016 -3.0533025 0 396100 -3.0533025 -3.0533025 0.0016025751 0.0057675295 0.0058271043 -0.0067869085 -3.0533025 0 396200 -3.0533025 -3.0533025 -0.00027861514 -4.0336021e-05 -0.00028729616 -0.00050821324 -3.0533025 0 396300 -3.0533025 -3.0533025 -6.3311557e-06 -6.2514458e-06 -1.2802025e-05 6.0003781e-08 -3.0533025 0 396318 -3.0533025 -3.0533025 7.7256702e-10 -2.8833945e-08 2.0484622e-08 1.0667024e-08 -3.0533025 0 Loop time of 13.407 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 = -3.05324565146 -3.05330249474 -3.05330249474 Force two-norm initial, final = 0.0157608 1.35322e-09 Force max component initial, final = 0.0148027 3.05256e-10 Final line search alpha, max atom move = 0.5 1.52628e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.102 | 13.102 | 13.102 | 0.0 | 97.72 Neigh | 0.0092773 | 0.0092773 | 0.0092773 | 0.0 | 0.07 Comm | 0.084844 | 0.084844 | 0.084844 | 0.0 | 0.63 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.01 Other | | 0.2098 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147178 ave 147178 max 147178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147178 Ave neighs/atom = 1268.78 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 : 396318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396318 -3.0518007 -3.0518007 5.3839544 -1.9318201 2.1227069 15.960976 -3.0518007 0 396400 -3.0519066 -3.0519066 -0.49403899 -1.0610449 -0.15358649 -0.26748555 -3.0519066 0 396500 -3.0519094 -3.0519094 -0.13752698 0.012198666 -0.32047781 -0.1043018 -3.0519094 0 396600 -3.0519097 -3.0519097 -0.045436202 0.011145879 -0.084837381 -0.062617105 -3.0519097 0 396700 -3.0519097 -3.0519097 0.011261754 -0.00299453 -0.0037850275 0.040564818 -3.0519097 0 396800 -3.0519097 -3.0519097 -0.0003557323 0.01474206 -0.0014026526 -0.014406604 -3.0519097 0 396900 -3.0519097 -3.0519097 -0.0044731476 -0.014777292 0.0058218935 -0.0044640442 -3.0519097 0 397000 -3.0519097 -3.0519097 0.00047339691 0.00063922486 0.00027810139 0.00050286447 -3.0519097 0 397024 -3.0519097 -3.0519097 -3.2514437e-06 -3.0553149e-06 -4.230146e-06 -2.4688701e-06 -3.0519097 0 Loop time of 13.5558 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 = -3.0518007017 -3.05190972473 -3.05190972473 Force two-norm initial, final = 0.0230242 1.16734e-07 Force max component initial, final = 0.021853 2.29719e-08 Final line search alpha, max atom move = 0.5 1.1486e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.247 | 13.247 | 13.247 | 0.0 | 97.72 Neigh | 0.013509 | 0.013509 | 0.013509 | 0.0 | 0.10 Comm | 0.08597 | 0.08597 | 0.08597 | 0.0 | 0.63 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.01 Other | | 0.2082 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147074 ave 147074 max 147074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147074 Ave neighs/atom = 1267.88 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 : 397024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397024 -3.0501966 -3.0501966 6.210301 -2.0996688 2.2400123 18.490559 -3.0501966 0 397100 -3.0503309 -3.0503309 0.16090035 0.24340612 0.65994788 -0.42065294 -3.0503309 0 397200 -3.050335 -3.050335 0.35504395 0.33499973 0.5311964 0.19893571 -3.050335 0 397300 -3.0503358 -3.0503358 0.01814984 -0.024736598 -0.08545174 0.16463786 -3.0503358 0 397400 -3.0503363 -3.0503363 0.045384514 0.035191643 0.03969792 0.061263978 -3.0503363 0 397500 -3.0503363 -3.0503363 0.036557468 0.033958276 0.040481764 0.035232363 -3.0503363 0 397600 -3.0503364 -3.0503364 0.0061343637 0.006522564 0.0082332922 0.003647235 -3.0503364 0 397700 -3.0503364 -3.0503364 0.0034980426 0.0041727707 0.0050518595 0.0012694976 -3.0503364 0 397800 -3.0503364 -3.0503364 0.00036492839 0.00037557859 0.00041815715 0.00030104944 -3.0503364 0 397900 -3.0503364 -3.0503364 4.0444309e-05 2.2874318e-05 5.6472941e-05 4.1985669e-05 -3.0503364 0 397977 -3.0503364 -3.0503364 -7.9351311e-06 -5.0421744e-06 -1.0524768e-05 -8.2384507e-06 -3.0503364 0 Loop time of 18.2112 on 1 procs for 953 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05019661448 -3.05033635107 -3.05033635107 Force two-norm initial, final = 0.026591 2.28977e-08 Force max component initial, final = 0.0253246 1.44191e-08 Final line search alpha, max atom move = 1 1.44191e-08 Iterations, force evaluations = 953 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.791 | 17.791 | 17.791 | 0.0 | 97.69 Neigh | 0.020862 | 0.020862 | 0.020862 | 0.0 | 0.11 Comm | 0.11479 | 0.11479 | 0.11479 | 0.0 | 0.63 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.01 Other | | 0.2823 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147138 ave 147138 max 147138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147138 Ave neighs/atom = 1268.43 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 : 397977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397977 -3.0492911 -3.0492911 3.871911 0.810325 -0.6139563 11.419364 -3.0492911 0 398000 -3.0493382 -3.0493382 -0.59461887 -0.22441682 -1.4612579 -0.098181899 -3.0493382 0 398100 -3.0493451 -3.0493451 -0.12050251 -0.10073241 -0.13733145 -0.12344367 -3.0493451 0 398200 -3.0493455 -3.0493455 -0.044833228 -0.067585364 -0.029011706 -0.037902613 -3.0493455 0 398300 -3.0493456 -3.0493456 -0.012620785 0.002093943 -0.020372536 -0.019583761 -3.0493456 0 398400 -3.0493456 -3.0493456 -0.0011399192 -0.0020240575 -0.0011754706 -0.00022022969 -3.0493456 0 398500 -3.0493456 -3.0493456 0.00032754195 7.3608907e-05 0.00025736745 0.00065164951 -3.0493456 0 398600 -3.0493456 -3.0493456 7.9101101e-06 3.945535e-06 2.0619338e-05 -8.3454218e-07 -3.0493456 0 398682 -3.0493456 -3.0493456 -1.4327566e-08 -1.0996675e-08 -5.5217716e-07 5.2019113e-07 -3.0493456 0 Loop time of 13.4093 on 1 procs for 705 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 = -3.04929112191 -3.04934559918 -3.04934559918 Force two-norm initial, final = 0.0162694 1.26459e-09 Force max component initial, final = 0.0156459 7.56766e-10 Final line search alpha, max atom move = 0.5 3.78383e-10 Iterations, force evaluations = 705 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.104 | 13.104 | 13.104 | 0.0 | 97.73 Neigh | 0.010041 | 0.010041 | 0.010041 | 0.0 | 0.07 Comm | 0.083807 | 0.083807 | 0.083807 | 0.0 | 0.62 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.01 Other | | 0.2095 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147070 ave 147070 max 147070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147070 Ave neighs/atom = 1267.84 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 : 398682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398682 -3.0475861 -3.0475861 6.4858925 -1.9000093 1.7851997 19.572487 -3.0475861 0 398700 -3.0477195 -3.0477195 0.58201619 -0.20078193 -0.18469854 2.131529 -3.0477195 0 398800 -3.0477347 -3.0477347 0.51316349 0.56306615 0.56703731 0.40938701 -3.0477347 0 398900 -3.0477374 -3.0477374 0.061369738 0.21721349 0.20275797 -0.23586225 -3.0477374 0 399000 -3.0477375 -3.0477375 -0.038850889 -0.015777017 -0.017346716 -0.083428935 -3.0477375 0 399100 -3.0477376 -3.0477376 0.059342328 6.8150048e-05 0.064285344 0.11367349 -3.0477376 0 399200 -3.0477376 -3.0477376 0.00046488475 0.00037921917 0.0004417142 0.0005737209 -3.0477376 0 399300 -3.0477376 -3.0477376 2.8648729e-05 2.0214917e-05 3.1493442e-05 3.4237828e-05 -3.0477376 0 399389 -3.0477376 -3.0477376 3.3748712e-08 5.5140681e-08 1.0902236e-08 3.5203218e-08 -3.0477376 0 Loop time of 13.311 on 1 procs for 707 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 = -3.04758606743 -3.04773756602 -3.04773756602 Force two-norm initial, final = 0.0280054 3.17468e-09 Force max component initial, final = 0.0268234 6.32359e-10 Final line search alpha, max atom move = 0.5 3.16179e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.003 | 13.003 | 13.003 | 0.0 | 97.69 Neigh | 0.013321 | 0.013321 | 0.013321 | 0.0 | 0.10 Comm | 0.085282 | 0.085282 | 0.085282 | 0.0 | 0.64 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.01 Other | | 0.2076 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146998 ave 146998 max 146998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146998 Ave neighs/atom = 1267.22 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 : 399389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399389 -3.0461603 -3.0461603 5.8833136 -1.8331586 1.5840194 17.89908 -3.0461603 0 399400 -3.0462621 -3.0462621 -0.47361902 -0.61486916 -0.3608128 -0.44517509 -3.0462621 0 399500 -3.0462863 -3.0462863 0.15340329 0.23539337 0.050370407 0.17444608 -3.0462863 0 399600 -3.0462866 -3.0462866 0.096510053 0.02942312 0.14207208 0.11803496 -3.0462866 0 399700 -3.0462866 -3.0462866 -0.0054712144 -0.0092682707 -0.0013205693 -0.0058248031 -3.0462866 0 399800 -3.0462866 -3.0462866 -2.6547233e-05 -9.9203855e-06 0.0001689243 -0.00023864562 -3.0462866 0 399900 -3.0462866 -3.0462866 1.8395401e-05 -4.6182639e-05 -3.7594944e-05 0.00013896379 -3.0462866 0 400000 -3.0462866 -3.0462866 -1.3750171e-06 2.2465753e-06 -1.5187881e-06 -4.8528387e-06 -3.0462866 0 400095 -3.0462866 -3.0462866 -5.9848981e-11 1.2659166e-08 -1.1676246e-08 -1.1624668e-09 -3.0462866 0 Loop time of 13.4617 on 1 procs for 706 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 = -3.04616032441 -3.04628662573 -3.04628662573 Force two-norm initial, final = 0.0256118 7.68936e-11 Force max component initial, final = 0.0245403 1.73643e-11 Final line search alpha, max atom move = 0.5 8.68214e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.148 | 13.148 | 13.148 | 0.0 | 97.67 Neigh | 0.014956 | 0.014956 | 0.014956 | 0.0 | 0.11 Comm | 0.085278 | 0.085278 | 0.085278 | 0.0 | 0.63 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.01 Other | | 0.2121 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146894 ave 146894 max 146894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146894 Ave neighs/atom = 1266.33 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 : 400095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400095 -3.0449499 -3.0449499 5.0315893 -1.655527 1.3252617 15.425033 -3.0449499 0 400100 -3.0450119 -3.0450119 -6.2868243 -4.1659363 -2.4212496 -12.273287 -3.0450119 0 400200 -3.0450408 -3.0450408 0.3410068 -0.061599614 0.38743947 0.69718053 -3.0450408 0 400300 -3.0450443 -3.0450443 0.028031831 0.10982683 -0.11311089 0.087379555 -3.0450443 0 400400 -3.0450445 -3.0450445 0.015053949 -0.04422469 0.096290156 -0.0069036176 -3.0450445 0 400500 -3.0450445 -3.0450445 0.00065864179 -0.012250473 0.0071676387 0.0070587601 -3.0450445 0 400600 -3.0450445 -3.0450445 -0.0041224388 -0.0066630914 -0.0018612367 -0.0038429884 -3.0450445 0 400700 -3.0450445 -3.0450445 0.00014820682 0.00011797787 0.0010508299 -0.00072418726 -3.0450445 0 400800 -3.0450445 -3.0450445 -9.0758522e-06 2.9658992e-05 -5.0591976e-05 -6.2945725e-06 -3.0450445 0 400900 -3.0450445 -3.0450445 -4.8543084e-06 -5.5903697e-06 -2.2647203e-06 -6.7078353e-06 -3.0450445 0 401000 -3.0450445 -3.0450445 -2.1113838e-06 -4.566738e-06 -4.6093394e-07 -1.3064795e-06 -3.0450445 0 401072 -3.0450445 -3.0450445 -4.038209e-07 3.1725397e-08 -8.2245317e-07 -4.2073491e-07 -3.0450445 0 Loop time of 18.6568 on 1 procs for 977 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04494991399 -3.04504454811 -3.04504454811 Force two-norm initial, final = 0.0220773 1.28742e-09 Force max component initial, final = 0.0211565 1.12839e-09 Final line search alpha, max atom move = 1 1.12839e-09 Iterations, force evaluations = 977 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.231 | 18.231 | 18.231 | 0.0 | 97.72 Neigh | 0.015306 | 0.015306 | 0.015306 | 0.0 | 0.08 Comm | 0.11888 | 0.11888 | 0.11888 | 0.0 | 0.64 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 0.01 Other | | 0.2895 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146758 ave 146758 max 146758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146758 Ave neighs/atom = 1265.16 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 : 401072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401072 -3.0439703 -3.0439703 4.0878612 -1.4015322 1.0641517 12.600964 -3.0439703 0 401100 -3.0440311 -3.0440311 1.1708768 3.1967779 0.64440648 -0.328554 -3.0440311 0 401200 -3.0440342 -3.0440342 0.075930881 0.1566226 0.037515316 0.033654724 -3.0440342 0 401300 -3.0440343 -3.0440343 0.0473012 0.03304114 0.035355178 0.073507283 -3.0440343 0 401400 -3.0440343 -3.0440343 -0.0033094921 -0.038412557 -0.014571576 0.043055657 -3.0440343 0 401500 -3.0440343 -3.0440343 -0.0013074545 -0.00088510828 0.0013078495 -0.0043451047 -3.0440343 0 401600 -3.0440343 -3.0440343 0.0012002922 0.0015403094 0.0015383247 0.00052224251 -3.0440343 0 401630 -3.0440343 -3.0440343 2.7555493e-05 -4.1867462e-05 -2.9689511e-05 0.00015422345 -3.0440343 0 Loop time of 10.5857 on 1 procs for 558 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04397033392 -3.04403434773 -3.04403434773 Force two-norm initial, final = 0.0180403 2.58879e-07 Force max component initial, final = 0.017289 2.11598e-07 Final line search alpha, max atom move = 1 2.11598e-07 Iterations, force evaluations = 558 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.345 | 10.345 | 10.345 | 0.0 | 97.72 Neigh | 0.0089841 | 0.0089841 | 0.0089841 | 0.0 | 0.08 Comm | 0.065337 | 0.065337 | 0.065337 | 0.0 | 0.62 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.01 Other | | 0.1655 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146726 ave 146726 max 146726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146726 Ave neighs/atom = 1264.88 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 : 401630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401630 -3.0432253 -3.0432253 3.0953078 -1.1102329 0.80047133 9.595685 -3.0432253 0 401700 -3.0432624 -3.0432624 -0.055491213 -0.14349477 -0.17557342 0.15259456 -3.0432624 0 401800 -3.0432634 -3.0432634 0.019128095 0.041061304 0.028730639 -0.012407658 -3.0432634 0 401900 -3.0432634 -3.0432634 -0.085952382 -0.10384393 -0.11536125 -0.038651965 -3.0432634 0 402000 -3.0432634 -3.0432634 -0.00074244172 0.0023700617 -0.0022708002 -0.0023265867 -3.0432634 0 402100 -3.0432634 -3.0432634 0.00057081623 0.00034025898 0.00090098865 0.00047120108 -3.0432634 0 402200 -3.0432634 -3.0432634 -0.00025091016 -0.00048916639 -0.00037154303 0.00010797895 -3.0432634 0 402300 -3.0432634 -3.0432634 5.308711e-06 0.00015257217 2.9467122e-05 -0.00016611316 -3.0432634 0 402400 -3.0432634 -3.0432634 -1.8780273e-05 -5.138087e-05 5.3014936e-05 -5.7974884e-05 -3.0432634 0 402500 -3.0432634 -3.0432634 2.9627302e-05 1.4204014e-05 4.8412844e-05 2.6265049e-05 -3.0432634 0 402600 -3.0432634 -3.0432634 4.7957015e-06 -4.5000634e-06 -1.2392396e-05 3.1279564e-05 -3.0432634 0 402685 -3.0432634 -3.0432634 -1.8000582e-06 8.3988674e-07 -6.7876209e-06 5.4755945e-07 -3.0432634 0 Loop time of 20.073 on 1 procs for 1055 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 = -3.04322528495 -3.04326342283 -3.04326342283 Force two-norm initial, final = 0.0137487 1.36464e-08 Force max component initial, final = 0.0131694 9.31744e-09 Final line search alpha, max atom move = 0.5 4.65872e-09 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.622 | 19.622 | 19.622 | 0.0 | 97.75 Neigh | 0.0083842 | 0.0083842 | 0.0083842 | 0.0 | 0.04 Comm | 0.12768 | 0.12768 | 0.12768 | 0.0 | 0.64 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0017314 | 0.0017314 | 0.0017314 | 0.0 | 0.01 Other | | 0.3126 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146798 ave 146798 max 146798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146798 Ave neighs/atom = 1265.5 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 : 402685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402685 -3.0427134 -3.0427134 2.1235122 -0.77399192 0.54251632 6.6020121 -3.0427134 0 402700 -3.0427298 -3.0427298 -0.18455004 0.18854213 -0.44464831 -0.29754392 -3.0427298 0 402800 -3.0427322 -3.0427322 -0.047504364 -0.026327236 -0.10358501 -0.012600841 -3.0427322 0 402900 -3.0427322 -3.0427322 -0.016293766 -0.017362785 -0.0027996098 -0.028718904 -3.0427322 0 403000 -3.0427322 -3.0427322 -0.019792622 -0.036681602 -0.020602069 -0.0020941946 -3.0427322 0 403100 -3.0427322 -3.0427322 -0.00026373099 0.00047831848 -0.00049455649 -0.00077495497 -3.0427322 0 403200 -3.0427322 -3.0427322 -0.00015466559 -0.00010679386 -0.00065508128 0.00029787837 -3.0427322 0 403300 -3.0427322 -3.0427322 8.0918441e-07 1.1645832e-06 5.4834965e-07 7.1462034e-07 -3.0427322 0 403391 -3.0427322 -3.0427322 5.6759906e-12 2.2943698e-10 -5.0047287e-10 2.8806386e-10 -3.0427322 0 Loop time of 13.364 on 1 procs for 706 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 = -3.04271340894 -3.04273223936 -3.04273223936 Force two-norm initial, final = 0.00946802 3.83171e-11 Force max component initial, final = 0.00906285 8.76248e-12 Final line search alpha, max atom move = 0.5 4.38124e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.066 | 13.066 | 13.066 | 0.0 | 97.77 Neigh | 0.0042012 | 0.0042012 | 0.0042012 | 0.0 | 0.03 Comm | 0.084359 | 0.084359 | 0.084359 | 0.0 | 0.63 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.01 Other | | 0.2076 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146749 ave 146749 max 146749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146749 Ave neighs/atom = 1265.08 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403391 -3.0424322 -3.0424322 1.1805975 -0.41293566 0.30034286 3.6543853 -3.0424322 0 403400 -3.0424373 -3.0424373 -1.001682 -1.0882598 -0.60187639 -1.3149099 -3.0424373 0 403500 -3.0424387 -3.0424387 0.013522017 -0.043757069 0.092244694 -0.0079215753 -3.0424387 0 403600 -3.0424387 -3.0424387 0.033516632 0.0036280983 0.022391708 0.07453009 -3.0424387 0 403700 -3.0424387 -3.0424387 0.00027219443 0.0011894513 -0.0012351137 0.00086224575 -3.0424387 0 403746 -3.0424387 -3.0424387 -5.8948967e-07 -7.2284096e-07 -4.36394e-06 3.3183119e-06 -3.0424387 0 Loop time of 6.74311 on 1 procs for 355 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04243217343 -3.04243873062 -3.04243873062 Force two-norm initial, final = 0.0052582 3.68247e-07 Force max component initial, final = 0.00501731 8.38637e-08 Final line search alpha, max atom move = 0.5 4.19318e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5943 | 6.5943 | 6.5943 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042594 | 0.042594 | 0.042594 | 0.0 | 0.63 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.01 Other | | 0.1055 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146874 ave 146874 max 146874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146874 Ave neighs/atom = 1266.16 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 : 403746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403746 -3.0423798 -3.0423798 0.23975931 -0.073505663 0.065398559 0.72738503 -3.0423798 0 403800 -3.042381 -3.042381 0.05499927 0.050459887 0.066045679 0.048492244 -3.042381 0 403900 -3.0423811 -3.0423811 -0.024513661 -0.022530335 -0.030190678 -0.020819969 -3.0423811 0 404000 -3.0423811 -3.0423811 -0.0010640957 -0.00042424967 -0.0025875305 -0.00018050686 -3.0423811 0 404100 -3.0423811 -3.0423811 -4.2230359e-05 -3.2357571e-05 -3.5825319e-05 -5.8508187e-05 -3.0423811 0 404141 -3.0423811 -3.0423811 -3.4171834e-06 5.9261401e-05 -7.4986918e-05 5.4739668e-06 -3.0423811 0 Loop time of 7.34001 on 1 procs for 395 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04237977687 -3.04238109074 -3.04238109074 Force two-norm initial, final = 0.00118556 1.99564e-07 Force max component initial, final = 0.000998755 1.02964e-07 Final line search alpha, max atom move = 0.5 5.14822e-08 Iterations, force evaluations = 395 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1769 | 7.1769 | 7.1769 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046988 | 0.046988 | 0.046988 | 0.0 | 0.64 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.01 Other | | 0.1153 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146802 ave 146802 max 146802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146802 Ave neighs/atom = 1265.53 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 : 404141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404141 -3.0425558 -3.0425558 -0.67302932 0.2721297 -0.17220222 -2.1190154 -3.0425558 0 404200 -3.0425586 -3.0425586 -0.028503891 -0.069296282 0.052850395 -0.069065786 -3.0425586 0 404300 -3.0425588 -3.0425588 -0.040995885 0.02373596 -0.086415412 -0.060308204 -3.0425588 0 404400 -3.0425588 -3.0425588 0.016236275 0.016600257 0.030221359 0.0018872095 -3.0425588 0 404500 -3.0425588 -3.0425588 3.5373877e-05 -7.1443907e-05 0.00026527795 -8.7712412e-05 -3.0425588 0 Loop time of 6.77921 on 1 procs for 359 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04255579813 -3.04255880613 -3.04255880613 Force two-norm initial, final = 0.00308598 5.57107e-07 Force max component initial, final = 0.00290962 3.64236e-07 Final line search alpha, max atom move = 0.5 1.82118e-07 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6294 | 6.6294 | 6.6294 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043787 | 0.043787 | 0.043787 | 0.0 | 0.65 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.01 Other | | 0.1053 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146777 ave 146777 max 146777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146777 Ave neighs/atom = 1265.32 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 : 404500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404500 -3.0429617 -3.0429617 -1.5689722 0.57686745 -0.39206191 -4.8917221 -3.0429617 0 404600 -3.042973 -3.042973 0.027716144 0.0061333085 -0.011749305 0.088764427 -3.042973 0 404700 -3.0429731 -3.0429731 -0.032368076 -0.019933293 -0.005456652 -0.071714284 -3.0429731 0 404800 -3.0429731 -3.0429731 0.0030334583 0.0021213123 0.0011568286 0.0058222339 -3.0429731 0 404900 -3.0429731 -3.0429731 -0.00042389758 -0.00049696408 -0.00044861698 -0.0003261117 -3.0429731 0 405000 -3.0429731 -3.0429731 -8.6120755e-05 -5.3853783e-05 -3.6806871e-05 -0.00016770161 -3.0429731 0 405100 -3.0429731 -3.0429731 -5.7467572e-05 -8.7954818e-05 5.7755988e-05 -0.00014220389 -3.0429731 0 405200 -3.0429731 -3.0429731 1.6026711e-08 2.6247701e-07 1.1433898e-06 -1.3577867e-06 -3.0429731 0 405300 -3.0429731 -3.0429731 2.3254734e-07 2.1912792e-07 4.2467577e-07 5.3838334e-08 -3.0429731 0 405400 -3.0429731 -3.0429731 3.7185288e-08 -8.9499704e-08 5.9980085e-08 1.4107548e-07 -3.0429731 0 405500 -3.0429731 -3.0429731 -5.607241e-09 -6.5693751e-09 -1.9326589e-09 -8.3196889e-09 -3.0429731 0 405517 -3.0429731 -3.0429731 -2.6449382e-09 -3.2122869e-09 -6.1022461e-09 1.3797184e-09 -3.0429731 0 Loop time of 19.2363 on 1 procs for 1017 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04296168336 -3.04297314366 -3.04297314366 Force two-norm initial, final = 0.00701879 1.24053e-11 Force max component initial, final = 0.00671648 8.37763e-12 Final line search alpha, max atom move = 1 8.37763e-12 Iterations, force evaluations = 1017 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.811 | 18.811 | 18.811 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12294 | 0.12294 | 0.12294 | 0.0 | 0.64 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.0016282 | 0.0016282 | 0.0016282 | 0.0 | 0.01 Other | | 0.3009 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146724 ave 146724 max 146724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146724 Ave neighs/atom = 1264.86 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 : 405517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405517 -3.0435998 -3.0435998 -2.4333983 0.87141171 -0.62022732 -7.5513793 -3.0435998 0 405600 -3.0436259 -3.0436259 -0.16868048 -0.23691385 -0.096306516 -0.17282108 -3.0436259 0 405700 -3.0436261 -3.0436261 -0.10006114 -0.10327343 -0.097287065 -0.099622918 -3.0436261 0 405800 -3.0436262 -3.0436262 -0.026871715 -0.018219605 -0.033816402 -0.028579138 -3.0436262 0 405900 -3.0436262 -3.0436262 0.0013348157 0.0019939144 0.00088133861 0.0011291941 -3.0436262 0 405950 -3.0436262 -3.0436262 -4.354828e-05 -0.00011471844 6.6516784e-05 -8.2443182e-05 -3.0436262 0 Loop time of 8.20774 on 1 procs for 433 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04359982788 -3.04362616794 -3.04362616794 Force two-norm initial, final = 0.0108158 3.68438e-07 Force max component initial, final = 0.010367 1.57459e-07 Final line search alpha, max atom move = 0.5 7.87294e-08 Iterations, force evaluations = 433 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0224 | 8.0224 | 8.0224 | 0.0 | 97.74 Neigh | 0.005296 | 0.005296 | 0.005296 | 0.0 | 0.06 Comm | 0.051637 | 0.051637 | 0.051637 | 0.0 | 0.63 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.01 Other | | 0.1275 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146866 ave 146866 max 146866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146866 Ave neighs/atom = 1266.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405950 -3.044472 -3.044472 -3.2688059 1.1206096 -0.82970422 -10.097323 -3.044472 0 406000 -3.0445162 -3.0445162 -0.86886536 -0.69350529 -0.93920701 -0.97388377 -3.0445162 0 406100 -3.0445188 -3.0445188 -0.1472186 0.010200588 -0.052605718 -0.39925066 -3.0445188 0 406200 -3.0445191 -3.0445191 -0.022385961 -0.047576086 0.021036617 -0.040618413 -3.0445191 0 406300 -3.0445191 -3.0445191 -0.022218617 0.026832928 -0.010911871 -0.082576908 -3.0445191 0 406400 -3.0445192 -3.0445192 -0.01676486 -0.013134681 -0.022577127 -0.014582771 -3.0445192 0 406500 -3.0445192 -3.0445192 -0.0022639433 3.8419366e-05 0.0073623548 -0.014192604 -3.0445192 0 406600 -3.0445192 -3.0445192 0.0061720108 0.0037557771 0.0086095366 0.0061507185 -3.0445192 0 406700 -3.0445192 -3.0445192 0.00027124492 0.00038776374 0.00041959694 6.3740756e-06 -3.0445192 0 406800 -3.0445192 -3.0445192 -0.00014792816 -0.0003356248 -2.8590107e-05 -7.9569564e-05 -3.0445192 0 406900 -3.0445192 -3.0445192 7.929213e-06 2.3774112e-05 -2.0102848e-05 2.0116375e-05 -3.0445192 0 407000 -3.0445192 -3.0445192 -2.4400619e-07 1.5448347e-07 6.0368024e-06 -6.9233045e-06 -3.0445192 0 407007 -3.0445192 -3.0445192 -9.6035763e-10 6.6052206e-09 8.6102098e-10 -1.0347315e-08 -3.0445192 0 Loop time of 19.954 on 1 procs for 1057 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 = -3.04447199264 -3.04451915714 -3.04451915714 Force two-norm initial, final = 0.0144488 1.8263e-09 Force max component initial, final = 0.0138596 4.57798e-10 Final line search alpha, max atom move = 0.5 2.28899e-10 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.507 | 19.507 | 19.507 | 0.0 | 97.76 Neigh | 0.0051661 | 0.0051661 | 0.0051661 | 0.0 | 0.03 Comm | 0.12681 | 0.12681 | 0.12681 | 0.0 | 0.64 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.01 Other | | 0.3129 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146978 ave 146978 max 146978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146978 Ave neighs/atom = 1267.05 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 : 407007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407007 -3.0455764 -3.0455764 -4.0395421 1.348006 -1.0400316 -12.426601 -3.0455764 0 407100 -3.0456484 -3.0456484 -0.46937217 -0.36364264 -0.52722707 -0.5172468 -3.0456484 0 407200 -3.0456489 -3.0456489 0.059121369 0.11384724 -0.021219604 0.084736477 -3.0456489 0 407300 -3.0456489 -3.0456489 -0.0071680886 0.014681833 0.024226403 -0.060412501 -3.0456489 0 407400 -3.0456489 -3.0456489 0.0053461728 -0.018731941 0.022352865 0.012417594 -3.0456489 0 407500 -3.045649 -3.045649 0.0040251016 0.0057346432 -0.0018310715 0.008171733 -3.045649 0 407600 -3.045649 -3.045649 3.7397216e-05 -0.00065520814 0.00035282133 0.00041457846 -3.045649 0 407700 -3.045649 -3.045649 -0.00011219259 -0.00015854196 -8.0013379e-05 -9.8022413e-05 -3.045649 0 407715 -3.045649 -3.045649 -4.2289154e-07 -1.9423394e-05 2.0269228e-05 -2.1145094e-06 -3.045649 0 Loop time of 13.6412 on 1 procs for 708 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 = -3.04557636597 -3.04564895203 -3.04564895203 Force two-norm initial, final = 0.0177803 4.5699e-08 Force max component initial, final = 0.0170523 2.78065e-08 Final line search alpha, max atom move = 0.5 1.39033e-08 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.336 | 13.336 | 13.336 | 0.0 | 97.76 Neigh | 0.005034 | 0.005034 | 0.005034 | 0.0 | 0.04 Comm | 0.08603 | 0.08603 | 0.08603 | 0.0 | 0.63 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.01 Other | | 0.213 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147042 ave 147042 max 147042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147042 Ave neighs/atom = 1267.6 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407715 -3.0469009 -3.0469009 -4.7613194 1.4887863 -1.2535906 -14.519154 -3.0469009 0 407800 -3.0469986 -3.0469986 0.044504168 -0.25527937 0.43860418 -0.049812305 -3.0469986 0 407900 -3.0470013 -3.0470013 0.051235832 0.18522391 -0.1440956 0.11257918 -3.0470013 0 408000 -3.0470014 -3.0470014 0.026371655 0.044179296 0.014049402 0.020886268 -3.0470014 0 408100 -3.0470014 -3.0470014 -0.00072832028 0.00095239801 -0.0017803018 -0.001357057 -3.0470014 0 408200 -3.0470014 -3.0470014 0.0024083218 0.0036420017 0.0010739689 0.002508995 -3.0470014 0 408300 -3.0470014 -3.0470014 9.0238451e-05 -0.0001221798 2.7245033e-05 0.00036565012 -3.0470014 0 408400 -3.0470014 -3.0470014 -1.0822772e-05 -1.4883785e-05 -6.9351309e-06 -1.0649401e-05 -3.0470014 0 408498 -3.0470014 -3.0470014 4.0757202e-07 -2.0823349e-06 8.7560116e-07 2.4294498e-06 -3.0470014 0 Loop time of 15.005 on 1 procs for 783 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 = -3.04690094385 -3.04700139972 -3.04700139972 Force two-norm initial, final = 0.0207653 6.86241e-09 Force max component initial, final = 0.0199176 3.33283e-09 Final line search alpha, max atom move = 0.5 1.66641e-09 Iterations, force evaluations = 783 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.665 | 14.665 | 14.665 | 0.0 | 97.74 Neigh | 0.005388 | 0.005388 | 0.005388 | 0.0 | 0.04 Comm | 0.097401 | 0.097401 | 0.097401 | 0.0 | 0.65 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.01 Other | | 0.2354 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147106 ave 147106 max 147106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147106 Ave neighs/atom = 1268.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408498 -3.0484151 -3.0484151 -5.3300377 1.5531688 -1.4202245 -16.123057 -3.0484151 0 408500 -3.048422 -3.048422 -2.1140211 -3.2624244 -2.9540185 -0.12562032 -3.048422 0 408600 -3.0485382 -3.0485382 0.39937085 0.57381427 0.6118412 0.012457093 -3.0485382 0 408700 -3.0485409 -3.0485409 0.13085293 0.033059394 0.23306341 0.126436 -3.0485409 0 408800 -3.048541 -3.048541 -0.0048046251 0.018971217 -0.060659731 0.027274638 -3.048541 0 408900 -3.048541 -3.048541 0.030484949 0.043452103 0.029470568 0.018532174 -3.048541 0 409000 -3.048541 -3.048541 0.0081301956 0.0056011936 0.0074391336 0.01135026 -3.048541 0 409100 -3.048541 -3.048541 0.0059865471 0.0072219699 0.0072339593 0.0035037123 -3.048541 0 409200 -3.048541 -3.048541 0.00073528525 0.00075264778 0.00096036211 0.00049284586 -3.048541 0 409300 -3.048541 -3.048541 1.7244862e-05 9.223343e-06 7.6695018e-06 3.484174e-05 -3.048541 0 409400 -3.048541 -3.048541 -1.3076181e-06 -3.0640831e-06 1.7892694e-06 -2.6480406e-06 -3.048541 0 409500 -3.048541 -3.048541 2.6709025e-08 -2.54987e-08 6.5639461e-08 3.9986313e-08 -3.048541 0 409555 -3.048541 -3.048541 2.0054864e-10 1.2916049e-10 2.8579208e-10 1.8669336e-10 -3.048541 0 Loop time of 20.2508 on 1 procs for 1057 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 = -3.04841511313 -3.04854099368 -3.04854099368 Force two-norm initial, final = 0.0230513 4.98673e-12 Force max component initial, final = 0.0221097 1.14641e-12 Final line search alpha, max atom move = 0.5 5.73206e-13 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.801 | 19.801 | 19.801 | 0.0 | 97.78 Neigh | 0.0051267 | 0.0051267 | 0.0051267 | 0.0 | 0.03 Comm | 0.12912 | 0.12912 | 0.12912 | 0.0 | 0.64 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0018179 | 0.0018179 | 0.0018179 | 0.0 | 0.01 Other | | 0.313 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147210 ave 147210 max 147210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147210 Ave neighs/atom = 1269.05 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 : 409555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409555 -3.0500537 -3.0500537 -5.6223711 1.563118 -1.5313286 -16.898903 -3.0500537 0 409600 -3.0501867 -3.0501867 -0.34090474 1.4725617 0.61682074 -3.1120966 -3.0501867 0 409700 -3.0501945 -3.0501945 -0.068955139 -0.0087892443 -0.023009741 -0.17506643 -3.0501945 0 409800 -3.0501946 -3.0501946 0.067517156 0.090855645 0.095856891 0.015838931 -3.0501946 0 409900 -3.0501946 -3.0501946 0.0034590713 -0.012588461 0.0054310905 0.017534584 -3.0501946 0 410000 -3.0501946 -3.0501946 0.0065900515 0.00058399632 0.0063672261 0.012818932 -3.0501946 0 410100 -3.0501947 -3.0501947 0.0036836178 0.0028407373 0.007031614 0.001178502 -3.0501947 0 410200 -3.0501947 -3.0501947 0.00037337542 0.00022912653 0.00056053283 0.0003304669 -3.0501947 0 410259 -3.0501947 -3.0501947 -5.4388305e-06 -0.00052188238 -4.721764e-05 0.00055278353 -3.0501947 0 Loop time of 13.5372 on 1 procs for 704 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 = -3.05005367873 -3.05019465056 -3.05019465056 Force two-norm initial, final = 0.0241653 1.05777e-06 Force max component initial, final = 0.0231642 7.57767e-07 Final line search alpha, max atom move = 1 7.57767e-07 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.225 | 13.225 | 13.225 | 0.0 | 97.69 Neigh | 0.0093484 | 0.0093484 | 0.0093484 | 0.0 | 0.07 Comm | 0.085476 | 0.085476 | 0.085476 | 0.0 | 0.63 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.01 Other | | 0.2158 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147118 ave 147118 max 147118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147118 Ave neighs/atom = 1268.26 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 : 410259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410259 -3.0516961 -3.0516961 -5.5270448 1.4346051 -1.5426592 -16.473081 -3.0516961 0 410300 -3.0518128 -3.0518128 -0.76654637 -1.234118 -0.046972806 -1.0185483 -3.0518128 0 410400 -3.0518252 -3.0518252 -0.57055213 -0.19523057 -0.22120249 -1.2952233 -3.0518252 0 410500 -3.051831 -3.051831 -0.089173404 0.069745953 -0.19132174 -0.14594442 -3.051831 0 410600 -3.0518318 -3.0518318 -0.073310877 0.011716301 -0.12703197 -0.10461696 -3.0518318 0 410700 -3.0518319 -3.0518319 0.025064832 0.022796347 0.033555725 0.018842423 -3.0518319 0 410800 -3.0518319 -3.0518319 -0.019656575 -0.017909321 -0.0057526191 -0.035307784 -3.0518319 0 410900 -3.0518319 -3.0518319 9.4595461e-05 -0.00017455993 -0.00018255366 0.00064089997 -3.0518319 0 410963 -3.0518319 -3.0518319 -4.2234659e-06 6.0216077e-06 9.4303335e-06 -2.8122339e-05 -3.0518319 0 Loop time of 13.5493 on 1 procs for 704 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05169613257 -3.05183190894 -3.05183190894 Force two-norm initial, final = 0.0235589 7.56179e-08 Force max component initial, final = 0.022571 3.8535e-08 Final line search alpha, max atom move = 0.5 1.92675e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.242 | 13.242 | 13.242 | 0.0 | 97.73 Neigh | 0.0085123 | 0.0085123 | 0.0085123 | 0.0 | 0.06 Comm | 0.087237 | 0.087237 | 0.087237 | 0.0 | 0.64 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.01 Other | | 0.2101 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147130 ave 147130 max 147130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147130 Ave neighs/atom = 1268.36 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 : 410963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410963 -3.0531499 -3.0531499 -4.7943056 1.1964122 -1.3905967 -14.188732 -3.0531499 0 411000 -3.053247 -3.053247 0.73341923 0.80845881 0.74603365 0.64576524 -3.053247 0 411100 -3.0532523 -3.0532523 -0.053270613 -0.34015183 -0.065707963 0.24604795 -3.0532523 0 411200 -3.0532528 -3.0532528 -0.054627077 -0.063442461 0.019090944 -0.11952972 -3.0532528 0 411300 -3.0532529 -3.0532529 0.096401887 0.05906078 0.12765011 0.10249478 -3.0532529 0 411400 -3.053253 -3.053253 0.00067103141 -0.0019235139 0.011065069 -0.0071284604 -3.053253 0 411500 -3.053253 -3.053253 -0.00015270612 -0.00032818459 4.6798479e-05 -0.00017673224 -3.053253 0 411600 -3.053253 -3.053253 2.1660881e-06 -4.6866384e-06 8.431195e-06 2.7537077e-06 -3.053253 0 411669 -3.053253 -3.053253 1.812924e-10 5.5727951e-11 4.4619459e-10 4.1954669e-11 -3.053253 0 Loop time of 13.4606 on 1 procs for 706 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 = -3.05314991037 -3.05325297808 -3.05325297808 Force two-norm initial, final = 0.0203145 9.82032e-12 Force max component initial, final = 0.0194333 2.09009e-12 Final line search alpha, max atom move = 0.5 1.04504e-12 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.154 | 13.154 | 13.154 | 0.0 | 97.72 Neigh | 0.011055 | 0.011055 | 0.011055 | 0.0 | 0.08 Comm | 0.08608 | 0.08608 | 0.08608 | 0.0 | 0.64 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.01 Other | | 0.2078 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147190 ave 147190 max 147190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147190 Ave neighs/atom = 1268.88 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 : 411669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411669 -3.0541599 -3.0541599 -3.2842264 0.81374652 -1.0116623 -9.6547634 -3.0541599 0 411700 -3.0542083 -3.0542083 0.14714333 0.030581386 0.29179872 0.11904989 -3.0542083 0 411800 -3.0542116 -3.0542116 -0.0088215115 0.14306472 -0.11289773 -0.056631523 -3.0542116 0 411900 -3.0542118 -3.0542118 -0.01963859 -0.021604814 -0.039736986 0.0024260292 -3.0542118 0 412000 -3.0542118 -3.0542118 0.00036460702 0.00070052133 9.957438e-05 0.00029372535 -3.0542118 0 412022 -3.0542118 -3.0542118 -3.7679622e-05 0.00012026337 -0.00030992722 7.6624986e-05 -3.0542118 0 Loop time of 6.71876 on 1 procs for 353 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05415987351 -3.05421176507 -3.05421176507 Force two-norm initial, final = 0.0138803 5.24045e-07 Force max component initial, final = 0.013219 4.24273e-07 Final line search alpha, max atom move = 0.5 2.12136e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5641 | 6.5641 | 6.5641 | 0.0 | 97.70 Neigh | 0.0042179 | 0.0042179 | 0.0042179 | 0.0 | 0.06 Comm | 0.043547 | 0.043547 | 0.043547 | 0.0 | 0.65 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.01 Other | | 0.1062 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147190 ave 147190 max 147190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147190 Ave neighs/atom = 1268.88 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412022 -3.054481 -3.054481 -0.97354858 0.34537533 -0.40545327 -2.8605678 -3.054481 0 412100 -3.054494 -3.054494 -0.20141711 -0.17278662 -0.059338398 -0.37212631 -3.054494 0 412200 -3.0544945 -3.0544945 -0.02551869 -0.028629678 0.016570208 -0.064496598 -3.0544945 0 412300 -3.0544946 -3.0544946 0.0069387649 0.0089381534 0.007402419 0.0044757223 -3.0544946 0 412400 -3.0544946 -3.0544946 -0.00093656729 -0.001130076 -0.00073410731 -0.00094551858 -3.0544946 0 412414 -3.0544946 -3.0544946 0.00034218522 0.0012992764 -0.0008002202 0.00052749949 -3.0544946 0 Loop time of 7.56152 on 1 procs for 392 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 = -3.0544810143 -3.05449456774 -3.05449456774 Force two-norm initial, final = 0.00445618 2.23559e-06 Force max component initial, final = 0.00391575 1.77836e-06 Final line search alpha, max atom move = 1 1.77836e-06 Iterations, force evaluations = 392 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3974 | 7.3974 | 7.3974 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047669 | 0.047669 | 0.047669 | 0.0 | 0.63 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.01 Other | | 0.1156 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147270 ave 147270 max 147270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147270 Ave neighs/atom = 1269.57 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 : 412414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412414 -3.0540056 -3.0540056 1.7400849 -0.19565104 0.32511531 5.0907903 -3.0540056 0 412500 -3.0540262 -3.0540262 -0.045315725 0.062113335 -0.022617382 -0.17544313 -3.0540262 0 412600 -3.0540266 -3.0540266 0.0038391234 0.058885893 0.068459944 -0.11582847 -3.0540266 0 412700 -3.0540267 -3.0540267 0.015348173 0.042818227 0.010695993 -0.0074697008 -3.0540267 0 412800 -3.0540267 -3.0540267 0.0009433115 -0.0026604869 0.00061308119 0.0048773402 -3.0540267 0 412900 -3.0540267 -3.0540267 0.00061767083 -0.000747997 -0.00092753204 0.0035285415 -3.0540267 0 413000 -3.0540267 -3.0540267 -2.6516605e-05 -6.7233487e-05 -7.2864115e-05 6.0547786e-05 -3.0540267 0 413100 -3.0540267 -3.0540267 -5.6054488e-06 -7.1269962e-06 -7.5827714e-06 -2.1065788e-06 -3.0540267 0 413200 -3.0540267 -3.0540267 -1.488996e-06 -2.0218236e-06 -1.1195896e-06 -1.3255749e-06 -3.0540267 0 413300 -3.0540267 -3.0540267 -1.604352e-07 -3.0094604e-07 -4.9410681e-07 3.1374725e-07 -3.0540267 0 413400 -3.0540267 -3.0540267 9.3210746e-08 -5.1832356e-08 1.2536234e-09 3.3021097e-07 -3.0540267 0 413471 -3.0540267 -3.0540267 -4.035551e-10 -7.3586108e-10 -3.0266367e-10 -1.7214056e-10 -3.0540267 0 Loop time of 20.2507 on 1 procs for 1057 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05400560351 -3.05402669705 -3.05402669705 Force two-norm initial, final = 0.00746588 3.81087e-11 Force max component initial, final = 0.00696819 1.04198e-11 Final line search alpha, max atom move = 0.5 5.20991e-12 Iterations, force evaluations = 1057 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.803 | 19.803 | 19.803 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1275 | 0.1275 | 0.1275 | 0.0 | 0.63 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0017295 | 0.0017295 | 0.0017295 | 0.0 | 0.01 Other | | 0.3183 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147202 ave 147202 max 147202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147202 Ave neighs/atom = 1268.98 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 : 413471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413471 -3.0528444 -3.0528444 4.2457082 -0.7264611 1.0099119 12.453674 -3.0528444 0 413500 -3.0529064 -3.0529064 0.18032343 0.35144253 0.085762054 0.10376571 -3.0529064 0 413600 -3.0529151 -3.0529151 0.34685084 0.51629841 0.011300288 0.51295383 -3.0529151 0 413700 -3.0529165 -3.0529165 0.028096443 -0.050909267 -0.014964353 0.15016295 -3.0529165 0 413800 -3.0529167 -3.0529167 0.089861319 0.0098448205 0.10409146 0.15564768 -3.0529167 0 413900 -3.0529168 -3.0529168 0.020966622 0.028505776 0.0089010807 0.025493009 -3.0529168 0 414000 -3.0529168 -3.0529168 -0.00093208813 -0.00089019935 -0.0027578686 0.00085180352 -3.0529168 0 414100 -3.0529168 -3.0529168 0.00016955665 0.00055914686 -0.00033314064 0.00028266372 -3.0529168 0 414175 -3.0529168 -3.0529168 -5.753743e-06 -6.9576459e-06 -4.8987716e-06 -5.4048116e-06 -3.0529168 0 Loop time of 14.0504 on 1 procs for 704 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0528443808 -3.05291679808 -3.05291679808 Force two-norm initial, final = 0.0178295 1.74805e-08 Force max component initial, final = 0.0170482 9.52797e-09 Final line search alpha, max atom move = 0.5 4.76399e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.275 | 13.275 | 13.275 | 0.0 | 94.48 Neigh | 0.013167 | 0.013167 | 0.013167 | 0.0 | 0.09 Comm | 0.094724 | 0.094724 | 0.094724 | 0.0 | 0.67 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.4168 | 0.4168 | 0.4168 | 0.0 | 2.97 Other | | 0.25 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 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 : 414175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414175 -3.0512629 -3.0512629 5.9569048 -1.2422186 1.4683854 17.644548 -3.0512629 0 414200 -3.0513803 -3.0513803 3.1994827 2.504715 3.0821123 4.0116208 -3.0513803 0 414300 -3.0513928 -3.0513928 0.28021056 0.28373498 0.46444595 0.092450762 -3.0513928 0 414400 -3.0513937 -3.0513937 0.030127531 0.11152115 -0.018530965 -0.0026075941 -3.0513937 0 414500 -3.0513938 -3.0513938 -0.022556213 0.021338406 -0.0062094061 -0.082797638 -3.0513938 0 414600 -3.0513938 -3.0513938 0.017607763 -0.0085631077 0.017418761 0.043967636 -3.0513938 0 414700 -3.0513938 -3.0513938 -5.7635916e-05 9.2861782e-05 0.00010083714 -0.00036660667 -3.0513938 0 414800 -3.0513938 -3.0513938 -2.0231667e-05 -7.6751545e-05 -6.6684807e-05 8.2741351e-05 -3.0513938 0 414823 -3.0513938 -3.0513938 5.3539641e-05 -4.7938974e-05 -6.2641465e-05 0.00027119936 -3.0513938 0 Loop time of 11.4122 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 = -3.05126292883 -3.05139379955 -3.05139379955 Force two-norm initial, final = 0.0252109 3.87967e-07 Force max component initial, final = 0.0241603 3.71321e-07 Final line search alpha, max atom move = 1 3.71321e-07 Iterations, force evaluations = 648 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.159 | 11.159 | 11.159 | 0.0 | 97.78 Neigh | 0.013941 | 0.013941 | 0.013941 | 0.0 | 0.12 Comm | 0.064847 | 0.064847 | 0.064847 | 0.0 | 0.57 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.01 Other | | 0.1732 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15287 ave 15287 max 15287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147091 ave 147091 max 147091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147091 Ave neighs/atom = 1268.03 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 : 414823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414823 -3.0495357 -3.0495357 6.7645651 -1.5877075 1.67742 20.203983 -3.0495357 0 414900 -3.0496975 -3.0496975 0.13604869 -0.27071482 -0.0105995 0.68946039 -3.0496975 0 415000 -3.0496996 -3.0496996 -0.028958128 -0.039272956 0.02798948 -0.075590908 -3.0496996 0 415100 -3.0496996 -3.0496996 -0.078953591 -0.078213002 -0.1045351 -0.054112675 -3.0496996 0 415200 -3.0496997 -3.0496997 -0.00024879304 0.00023771086 0.0015564502 -0.0025405402 -3.0496997 0 415300 -3.0496997 -3.0496997 -4.1532504e-05 -9.8222331e-05 0.00048272782 -0.000509103 -3.0496997 0 415400 -3.0496997 -3.0496997 1.2073212e-05 1.0871854e-05 5.5353862e-05 -3.000608e-05 -3.0496997 0 415485 -3.0496997 -3.0496997 -5.1509561e-06 -7.432025e-06 -2.9065015e-06 -5.1143417e-06 -3.0496997 0 Loop time of 11.9087 on 1 procs for 662 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 = -3.04953565213 -3.04969967224 -3.04969967224 Force two-norm initial, final = 0.028857 1.30121e-08 Force max component initial, final = 0.0276748 1.01858e-08 Final line search alpha, max atom move = 1 1.01858e-08 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.647 | 11.647 | 11.647 | 0.0 | 97.80 Neigh | 0.012628 | 0.012628 | 0.012628 | 0.0 | 0.11 Comm | 0.067621 | 0.067621 | 0.067621 | 0.0 | 0.57 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.01 Other | | 0.1806 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147070 ave 147070 max 147070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147070 Ave neighs/atom = 1267.84 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 : 415485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415485 -3.0478565 -3.0478565 6.7678266 -1.7802211 1.6706 20.413101 -3.0478565 0 415500 -3.048003 -3.048003 -1.0966095 -0.36485615 -2.4492826 -0.47568979 -3.048003 0 415600 -3.0480201 -3.0480201 0.31311324 0.051725949 0.12689333 0.76072043 -3.0480201 0 415700 -3.0480209 -3.0480209 0.003627191 0.027345246 0.18636574 -0.20282941 -3.0480209 0 415800 -3.0480211 -3.0480211 -0.0237973 -0.065785237 -0.0184135 0.012806838 -3.0480211 0 415900 -3.0480212 -3.0480212 0.0063793943 -0.0041824468 0.011101485 0.012219145 -3.0480212 0 416000 -3.0480212 -3.0480212 0.012395677 0.0053227035 0.024551517 0.0073128086 -3.0480212 0 416100 -3.0480212 -3.0480212 7.472336e-05 6.6944858e-05 5.1087477e-05 0.00010613775 -3.0480212 0 416200 -3.0480212 -3.0480212 4.9587476e-07 8.8449057e-06 -1.0564111e-05 3.2068297e-06 -3.0480212 0 416201 -3.0480212 -3.0480212 4.9587476e-07 8.8449057e-06 -1.0564111e-05 3.2068297e-06 -3.0480212 0 Loop time of 12.7244 on 1 procs for 716 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 = -3.04785654854 -3.04802115948 -3.04802115948 Force two-norm initial, final = 0.0291641 5.28775e-08 Force max component initial, final = 0.027973 1.44818e-08 Final line search alpha, max atom move = 0.5 7.24089e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.444 | 12.444 | 12.444 | 0.0 | 97.80 Neigh | 0.015224 | 0.015224 | 0.015224 | 0.0 | 0.12 Comm | 0.072342 | 0.072342 | 0.072342 | 0.0 | 0.57 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.01 Other | | 0.1915 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147034 ave 147034 max 147034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147034 Ave neighs/atom = 1267.53 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 : 416201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416201 -3.0463332 -3.0463332 6.2737426 -1.7861009 1.5326007 19.074728 -3.0463332 0 416300 -3.0464739 -3.0464739 0.1865552 -0.1339365 0.68883303 0.0047690759 -3.0464739 0 416400 -3.0464758 -3.0464758 -0.071572593 -0.17060476 -0.034737061 -0.0093759636 -3.0464758 0 416500 -3.0464761 -3.0464761 0.025399426 -0.059556216 0.046160479 0.089594017 -3.0464761 0 416600 -3.0464762 -3.0464762 -0.069810069 0.0062791378 -0.060402512 -0.15530683 -3.0464762 0 416700 -3.0464762 -3.0464762 0.0048646871 0.0081252018 0.0097030237 -0.0032341641 -3.0464762 0 416800 -3.0464762 -3.0464762 0.00010232365 -8.9467418e-05 -0.00043284084 0.00082927919 -3.0464762 0 416900 -3.0464762 -3.0464762 -4.7484501e-05 -5.061857e-05 -5.1402139e-05 -4.0432793e-05 -3.0464762 0 416907 -3.0464762 -3.0464762 -1.472775e-08 2.4030032e-08 -1.0094771e-07 3.273443e-08 -3.0464762 0 Loop time of 12.5077 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 = -3.04633322669 -3.04647619405 -3.04647619405 Force two-norm initial, final = 0.0272574 7.97005e-09 Force max component initial, final = 0.0261502 1.95255e-09 Final line search alpha, max atom move = 0.5 9.76277e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.23 | 12.23 | 12.23 | 0.0 | 97.78 Neigh | 0.013555 | 0.013555 | 0.013555 | 0.0 | 0.11 Comm | 0.072033 | 0.072033 | 0.072033 | 0.0 | 0.58 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 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: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146906 ave 146906 max 146906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146906 Ave neighs/atom = 1266.43 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 : 416907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416907 -3.0450174 -3.0450174 5.4866674 -1.6804829 1.3256007 16.814884 -3.0450174 0 417000 -3.0451261 -3.0451261 -0.24726074 -0.0063354999 -0.48817979 -0.24726692 -3.0451261 0 417100 -3.045128 -3.045128 -0.25383313 -0.28682938 -0.29753503 -0.17713498 -3.045128 0 417200 -3.0451286 -3.0451286 -0.14364119 -0.14585956 -0.1785658 -0.10649821 -3.0451286 0 417300 -3.0451287 -3.0451287 -0.021437866 -0.017581653 -0.02153636 -0.025195586 -3.0451287 0 417400 -3.0451287 -3.0451287 -0.00079906149 -0.0048473509 -0.0029431438 0.0053933102 -3.0451287 0 417500 -3.0451287 -3.0451287 0.0042079478 0.0044545385 0.0029573675 0.0052119376 -3.0451287 0 417600 -3.0451287 -3.0451287 3.4096452e-05 0.00020101354 0.00028618174 -0.00038490593 -3.0451287 0 417613 -3.0451287 -3.0451287 2.2402488e-08 1.1763225e-05 -6.7329896e-06 -4.9630283e-06 -3.0451287 0 Loop time of 13.5384 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 = -3.04501735205 -3.04512874831 -3.04512874831 Force two-norm initial, final = 0.0240345 1.36366e-07 Force max component initial, final = 0.0230616 3.54864e-08 Final line search alpha, max atom move = 0.5 1.77432e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.242 | 13.242 | 13.242 | 0.0 | 97.81 Neigh | 0.015078 | 0.015078 | 0.015078 | 0.0 | 0.11 Comm | 0.075577 | 0.075577 | 0.075577 | 0.0 | 0.56 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.01 Other | | 0.2046 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146862 ave 146862 max 146862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146862 Ave neighs/atom = 1266.05 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 : 417613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417613 -3.0439301 -3.0439301 4.5472839 -1.49485 1.0790228 14.057679 -3.0439301 0 417700 -3.0440084 -3.0440084 -0.070944835 -0.13308446 -0.052739959 -0.027010089 -3.0440084 0 417800 -3.0440087 -3.0440087 -0.046470937 -0.11258897 -0.02673227 -9.1568508e-05 -3.0440087 0 417900 -3.0440088 -3.0440088 -0.038246796 -0.10385284 -0.0098801177 -0.0010074245 -3.0440088 0 418000 -3.0440088 -3.0440088 0.0082756355 0.0094353104 0.003652195 0.011739401 -3.0440088 0 418100 -3.0440088 -3.0440088 -0.00010846941 -0.00082905663 0.00069778167 -0.00019413328 -3.0440088 0 418200 -3.0440088 -3.0440088 -0.00047691981 -0.0004162427 -0.00077307125 -0.00024144548 -3.0440088 0 418300 -3.0440088 -3.0440088 2.6378185e-05 2.5841641e-05 -9.0001267e-06 6.229304e-05 -3.0440088 0 418317 -3.0440088 -3.0440088 6.0023505e-08 6.3300501e-07 -1.8668197e-07 -2.6625253e-07 -3.0440088 0 Loop time of 13.4554 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 = -3.04393014687 -3.04400883755 -3.04400883755 Force two-norm initial, final = 0.0201019 3.46822e-09 Force max component initial, final = 0.0192873 8.68805e-10 Final line search alpha, max atom move = 0.5 4.34402e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.164 | 13.164 | 13.164 | 0.0 | 97.84 Neigh | 0.011379 | 0.011379 | 0.011379 | 0.0 | 0.08 Comm | 0.075124 | 0.075124 | 0.075124 | 0.0 | 0.56 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.01 Other | | 0.2034 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146722 ave 146722 max 146722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146722 Ave neighs/atom = 1264.84 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 : 418317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418317 -3.0430771 -3.0430771 3.5665557 -1.2219472 0.83850123 11.083113 -3.0430771 0 418400 -3.0431262 -3.0431262 0.27589488 0.053783636 0.43848003 0.33542097 -3.0431262 0 418500 -3.043127 -3.043127 0.0079310662 -0.097838794 0.013179209 0.10845278 -3.043127 0 418600 -3.043127 -3.043127 -0.0025641484 -0.0034655512 -0.042515336 0.038288442 -3.043127 0 418700 -3.043127 -3.043127 0.0074414423 0.0072818713 0.0077668431 0.0072756125 -3.043127 0 418800 -3.043127 -3.043127 0.0010628249 0.00063481755 0.0014518055 0.0011018516 -3.043127 0 418900 -3.043127 -3.043127 3.2435946e-05 1.3776297e-05 4.771647e-05 3.5815069e-05 -3.043127 0 419000 -3.043127 -3.043127 -5.9850046e-06 8.3518618e-06 -5.4761312e-05 2.8454436e-05 -3.043127 0 419022 -3.043127 -3.043127 -1.3847487e-08 -3.7362237e-06 -1.0388672e-06 4.7335484e-06 -3.043127 0 Loop time of 13.5006 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 = -3.04307712664 -3.04312701182 -3.04312701182 Force two-norm initial, final = 0.015856 8.78202e-09 Force max component initial, final = 0.015211 6.49649e-09 Final line search alpha, max atom move = 0.5 3.24824e-09 Iterations, force evaluations = 705 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.211 | 13.211 | 13.211 | 0.0 | 97.86 Neigh | 0.01066 | 0.01066 | 0.01066 | 0.0 | 0.08 Comm | 0.074514 | 0.074514 | 0.074514 | 0.0 | 0.55 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.01 Other | | 0.203 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146654 ave 146654 max 146654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146654 Ave neighs/atom = 1264.26 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 : 419022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419022 -3.0424574 -3.0424574 2.5940815 -0.90309958 0.61503121 8.0703129 -3.0424574 0 419100 -3.0424843 -3.0424843 -0.074994711 -0.21338584 -0.030955221 0.019356928 -3.0424843 0 419200 -3.0424847 -3.0424847 0.0012366764 -0.025694448 0.081870072 -0.052465595 -3.0424847 0 419300 -3.0424847 -3.0424847 0.0013357779 -0.0026224352 0.0010001074 0.0056296615 -3.0424847 0 419400 -3.0424847 -3.0424847 -2.8372285e-06 0.00041903338 -0.00062648374 0.00019893867 -3.0424847 0 419500 -3.0424847 -3.0424847 -1.1531087e-05 -5.3406663e-05 1.6162761e-05 2.65064e-06 -3.0424847 0 419600 -3.0424847 -3.0424847 -1.3636254e-06 3.8794945e-06 -2.3068563e-05 1.5098192e-05 -3.0424847 0 419698 -3.0424847 -3.0424847 1.6181464e-07 2.9971183e-07 2.0234108e-07 -1.6608995e-08 -3.0424847 0 Loop time of 13.0505 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04245742706 -3.04248469318 -3.04248469318 Force two-norm initial, final = 0.0115533 5.0044e-10 Force max component initial, final = 0.0110789 4.1153e-10 Final line search alpha, max atom move = 1 4.1153e-10 Iterations, force evaluations = 676 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.77 | 12.77 | 12.77 | 0.0 | 97.85 Neigh | 0.0095699 | 0.0095699 | 0.0095699 | 0.0 | 0.07 Comm | 0.072838 | 0.072838 | 0.072838 | 0.0 | 0.56 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.01 Other | | 0.1971 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146713 ave 146713 max 146713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146713 Ave neighs/atom = 1264.77 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 : 419698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419698 -3.0420679 -3.0420679 1.628523 -0.57353058 0.3798131 5.0792865 -3.0420679 0 419700 -3.0420686 -3.0420686 0.28418756 0.82698859 0.66092434 -0.63535024 -3.0420686 0 419800 -3.0420795 -3.0420795 -0.088663793 -0.15126869 -0.13413766 0.01941497 -3.0420795 0 419900 -3.0420795 -3.0420795 -0.0013177952 -0.0066720583 0.0010350467 0.001683626 -3.0420795 0 420000 -3.0420795 -3.0420795 1.4224674e-06 -1.8228768e-05 9.0498366e-06 1.3446333e-05 -3.0420795 0 420054 -3.0420795 -3.0420795 -2.3628227e-08 1.2615467e-07 -3.3988497e-07 1.4284562e-07 -3.0420795 0 Loop time of 6.81789 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04206793786 -3.04207951602 -3.04207951602 Force two-norm initial, final = 0.00728394 1.27493e-08 Force max component initial, final = 0.00697415 3.0965e-09 Final line search alpha, max atom move = 0.5 1.54825e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6769 | 6.6769 | 6.6769 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037866 | 0.037866 | 0.037866 | 0.0 | 0.56 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Other | | 0.1026 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146825 ave 146825 max 146825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146825 Ave neighs/atom = 1265.73 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 : 420054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420054 -3.0419062 -3.0419062 0.67879203 -0.23447385 0.15504234 2.1158076 -3.0419062 0 420100 -3.041909 -3.041909 0.18073864 0.39941801 0.080617305 0.062180602 -3.041909 0 420200 -3.0419091 -3.0419091 0.062039315 0.039611408 0.086725214 0.059781321 -3.0419091 0 420300 -3.0419091 -3.0419091 -2.8178034e-07 -0.00071627432 2.3674996e-05 0.00069175398 -3.0419091 0 420400 -3.0419091 -3.0419091 -5.4608069e-05 -6.0853325e-05 5.2609021e-05 -0.0001555799 -3.0419091 0 420410 -3.0419091 -3.0419091 -2.8842754e-07 -3.8935519e-06 3.0312394e-06 -2.9701673e-09 -3.0419091 0 Loop time of 6.83107 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04190615401 -3.04190911413 -3.04190911413 Force two-norm initial, final = 0.00307835 5.01226e-08 Force max component initial, final = 0.00290548 1.22791e-08 Final line search alpha, max atom move = 0.5 6.13957e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6885 | 6.6885 | 6.6885 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037485 | 0.037485 | 0.037485 | 0.0 | 0.55 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.01 Other | | 0.1045 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146810 ave 146810 max 146810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146810 Ave neighs/atom = 1265.6 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 : 420410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420410 -3.0419706 -3.0419706 -0.2199374 0.10901505 -0.042412578 -0.72641467 -3.0419706 0 420500 -3.0419719 -3.0419719 -0.015317707 -0.010378142 0.015749604 -0.051324583 -3.0419719 0 420600 -3.0419719 -3.0419719 0.0020638733 0.0037445225 -0.00075359989 0.0032006972 -3.0419719 0 420700 -3.0419719 -3.0419719 0.00029667825 0.00074419536 -0.0002097729 0.00035561228 -3.0419719 0 420763 -3.0419719 -3.0419719 -0.00014878477 -0.00023835499 -8.3239569e-05 -0.00012475974 -3.0419719 0 Loop time of 6.94158 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04197058089 -3.04197189945 -3.04197189945 Force two-norm initial, final = 0.00118437 6.36921e-07 Force max component initial, final = 0.000997582 3.27325e-07 Final line search alpha, max atom move = 0.5 1.63663e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.798 | 6.798 | 6.798 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038064 | 0.038064 | 0.038064 | 0.0 | 0.55 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.01 Other | | 0.105 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146793 ave 146793 max 146793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146793 Ave neighs/atom = 1265.46 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 : 420763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420763 -3.042262 -3.042262 -1.1356449 0.41586429 -0.26391692 -3.558882 -3.042262 0 420800 -3.042268 -3.042268 -0.12140742 -0.28984933 -0.076717393 0.0023444685 -3.042268 0 420900 -3.0422684 -3.0422684 0.03190973 0.061818531 -0.1051583 0.13906896 -3.0422684 0 421000 -3.0422684 -3.0422684 0.068518514 0.056262853 0.094521834 0.054770856 -3.0422684 0 421100 -3.0422685 -3.0422685 -0.0042670311 0.00040120896 0.02880656 -0.042008862 -3.0422685 0 421200 -3.0422685 -3.0422685 0.0016344886 0.0018409722 -0.00071745255 0.0037799463 -3.0422685 0 421300 -3.0422685 -3.0422685 9.4771882e-05 0.0016390486 -0.0017291733 0.00037444037 -3.0422685 0 421400 -3.0422685 -3.0422685 2.0835607e-05 -0.00038341532 0.00041293505 3.2987084e-05 -3.0422685 0 421473 -3.0422685 -3.0422685 5.2370049e-08 9.1335515e-08 -1.434133e-07 2.0918794e-07 -3.0422685 0 Loop time of 13.6756 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 = -3.04226196602 -3.04226846797 -3.04226846797 Force two-norm initial, final = 0.00511666 7.09025e-09 Force max component initial, final = 0.00488731 1.64402e-09 Final line search alpha, max atom move = 0.5 8.22011e-10 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.39 | 13.39 | 13.39 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076022 | 0.076022 | 0.076022 | 0.0 | 0.56 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.01 Other | | 0.2082 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146729 ave 146729 max 146729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146729 Ave neighs/atom = 1264.91 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 : 421473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421473 -3.0427826 -3.0427826 -2.0135302 0.70587983 -0.47080346 -6.2756669 -3.0427826 0 421500 -3.042799 -3.042799 0.74112822 1.2456834 -0.21747152 1.1951728 -3.042799 0 421600 -3.0428007 -3.0428007 -0.17276658 -0.24641923 -0.2304141 -0.041466403 -3.0428007 0 421700 -3.0428008 -3.0428008 -0.0033329944 0.02019775 -0.014076128 -0.016120605 -3.0428008 0 421800 -3.0428009 -3.0428009 0.049921478 0.079579218 0.011151872 0.059033345 -3.0428009 0 421900 -3.0428009 -3.0428009 -0.0039260354 0.00089342626 -0.0024092875 -0.010262245 -3.0428009 0 422000 -3.0428009 -3.0428009 0.00011935623 8.0212024e-05 2.566094e-05 0.00025219573 -3.0428009 0 422100 -3.0428009 -3.0428009 -1.4461115e-06 -9.6103596e-07 -6.8221047e-07 -2.6950881e-06 -3.0428009 0 422177 -3.0428009 -3.0428009 1.1133456e-08 4.0446197e-08 3.7336319e-08 -4.4382147e-08 -3.0428009 0 Loop time of 13.6354 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 = -3.04278260364 -3.04280086935 -3.04280086935 Force two-norm initial, final = 0.00898437 2.07139e-10 Force max component initial, final = 0.00861742 6.09434e-11 Final line search alpha, max atom move = 0.5 3.04717e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.346 | 13.346 | 13.346 | 0.0 | 97.88 Neigh | 0.0054512 | 0.0054512 | 0.0054512 | 0.0 | 0.04 Comm | 0.075636 | 0.075636 | 0.075636 | 0.0 | 0.55 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.01 Other | | 0.2068 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146848 ave 146848 max 146848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146848 Ave neighs/atom = 1265.93 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422177 -3.0435356 -3.0435356 -2.8421074 0.983659 -0.65414102 -8.8558401 -3.0435356 0 422200 -3.043569 -3.043569 -0.24761633 -0.16581943 0.67637764 -1.2534072 -3.043569 0 422300 -3.0435712 -3.0435712 0.056573048 -0.24387481 0.021544239 0.39204971 -3.0435712 0 422400 -3.0435717 -3.0435717 -0.02802917 0.021318967 0.011728647 -0.11713512 -3.0435717 0 422500 -3.0435718 -3.0435718 0.02419467 0.020035681 -0.017013259 0.069561586 -3.0435718 0 422600 -3.0435718 -3.0435718 -0.021991337 0.019291464 -0.053838933 -0.031426542 -3.0435718 0 422700 -3.0435718 -3.0435718 0.00094810953 0.003824639 -0.0016702303 0.00068991984 -3.0435718 0 422800 -3.0435718 -3.0435718 -2.3563289e-05 9.6348455e-05 -0.00014028621 -2.6752111e-05 -3.0435718 0 422900 -3.0435718 -3.0435718 -1.6096671e-05 -6.828818e-06 -1.798968e-05 -2.3471514e-05 -3.0435718 0 423000 -3.0435718 -3.0435718 1.7619943e-06 -5.7833302e-06 -1.1992223e-06 1.2268535e-05 -3.0435718 0 423058 -3.0435718 -3.0435718 2.413735e-07 -1.1144532e-06 3.3474653e-06 -1.5088916e-06 -3.0435718 0 Loop time of 16.7416 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 = -3.0435355601 -3.0435717865 -3.0435717865 Force two-norm initial, final = 0.012668 5.45439e-09 Force max component initial, final = 0.0121584 4.5949e-09 Final line search alpha, max atom move = 1 4.5949e-09 Iterations, force evaluations = 881 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.388 | 16.388 | 16.388 | 0.0 | 97.89 Neigh | 0.0058103 | 0.0058103 | 0.0058103 | 0.0 | 0.03 Comm | 0.09305 | 0.09305 | 0.09305 | 0.0 | 0.56 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.01 Other | | 0.2533 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146910 ave 146910 max 146910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146910 Ave neighs/atom = 1266.47 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 : 423058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423058 -3.0445223 -3.0445223 -3.6773718 1.1913218 -0.86507556 -11.358362 -3.0445223 0 423100 -3.0445799 -3.0445799 -0.17603903 -1.1914927 1.3071835 -0.64380782 -3.0445799 0 423200 -3.0445821 -3.0445821 -0.051451194 -0.16417153 0.085093329 -0.07527538 -3.0445821 0 423300 -3.0445821 -3.0445821 -0.01959808 -0.031361703 -0.015644184 -0.011788353 -3.0445821 0 423400 -3.0445822 -3.0445822 -0.0059240807 -0.0028818207 -0.022537736 0.0076473147 -3.0445822 0 423500 -3.0445822 -3.0445822 0.0027442042 -5.2715106e-05 0.0045794194 0.0037059082 -3.0445822 0 423600 -3.0445822 -3.0445822 -0.00080338918 -0.0012439074 -2.3365791e-05 -0.0011428943 -3.0445822 0 423700 -3.0445822 -3.0445822 0.00015019897 -2.5816545e-05 0.00058462104 -0.00010820758 -3.0445822 0 423764 -3.0445822 -3.0445822 3.3422992e-08 2.107994e-07 -8.107426e-07 7.0021217e-07 -3.0445822 0 Loop time of 13.5473 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 = -3.04452231418 -3.04458215806 -3.04458215806 Force two-norm initial, final = 0.0162338 3.22397e-08 Force max component initial, final = 0.0155907 5.67736e-09 Final line search alpha, max atom move = 0.5 2.83868e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.261 | 13.261 | 13.261 | 0.0 | 97.89 Neigh | 0.0041528 | 0.0041528 | 0.0041528 | 0.0 | 0.03 Comm | 0.075167 | 0.075167 | 0.075167 | 0.0 | 0.55 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.01 Other | | 0.2055 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146966 ave 146966 max 146966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146966 Ave neighs/atom = 1266.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423764 -3.0457391 -3.0457391 -4.4240922 1.376046 -1.048855 -13.599467 -3.0457391 0 423800 -3.0458173 -3.0458173 0.71063452 1.2756118 0.59420891 0.26208284 -3.0458173 0 423900 -3.0458249 -3.0458249 0.037928124 -0.29401943 0.42632539 -0.018521581 -3.0458249 0 424000 -3.0458262 -3.0458262 -0.039167357 -0.12960003 0.11788396 -0.105786 -3.0458262 0 424100 -3.0458264 -3.0458264 -0.0085249961 0.03282982 -0.055046824 -0.0033579844 -3.0458264 0 424200 -3.0458265 -3.0458265 -0.026349458 -0.02503912 -0.022386804 -0.03162245 -3.0458265 0 424300 -3.0458265 -3.0458265 0.0015757228 0.0032529153 0.0010180666 0.00045618652 -3.0458265 0 424400 -3.0458265 -3.0458265 -0.0010568301 -0.0036831826 -0.00029692582 0.00080961817 -3.0458265 0 424470 -3.0458265 -3.0458265 5.3011434e-08 -1.1795587e-06 7.1368943e-07 6.2490359e-07 -3.0458265 0 Loop time of 13.7419 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 = -3.04573911154 -3.04582649021 -3.04582649021 Force two-norm initial, final = 0.0194333 7.21365e-08 Force max component initial, final = 0.0186615 1.96476e-08 Final line search alpha, max atom move = 0.5 9.8238e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.452 | 13.452 | 13.452 | 0.0 | 97.89 Neigh | 0.0050001 | 0.0050001 | 0.0050001 | 0.0 | 0.04 Comm | 0.075112 | 0.075112 | 0.075112 | 0.0 | 0.55 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.01 Other | | 0.2083 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147066 ave 147066 max 147066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147066 Ave neighs/atom = 1267.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424470 -3.0471694 -3.0471694 -5.0864243 1.47597 -1.2066254 -15.528617 -3.0471694 0 424500 -3.0472762 -3.0472762 0.40637914 0.99854072 -0.29669234 0.51728905 -3.0472762 0 424600 -3.0472852 -3.0472852 0.05746345 0.01741045 0.10938303 0.045596871 -3.0472852 0 424700 -3.0472853 -3.0472853 0.0072197536 0.013625228 0.00406679 0.0039672424 -3.0472853 0 424800 -3.0472853 -3.0472853 0.0043826784 -0.0044140126 0.013022504 0.004539544 -3.0472853 0 424900 -3.0472853 -3.0472853 0.00019772658 0.0020255204 -0.0010772251 -0.00035511558 -3.0472853 0 425000 -3.0472853 -3.0472853 -0.00012834742 -0.00017503498 -0.00025099432 4.0987035e-05 -3.0472853 0 425100 -3.0472853 -3.0472853 -1.1856083e-05 -1.3996695e-05 -8.6948083e-06 -1.2876745e-05 -3.0472853 0 425200 -3.0472853 -3.0472853 -6.2210323e-08 -4.6843573e-08 -5.6224093e-08 -8.3563303e-08 -3.0472853 0 425265 -3.0472853 -3.0472853 1.7889844e-08 2.1795052e-08 2.0657018e-08 1.1217463e-08 -3.0472853 0 Loop time of 15.4083 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0471694387 -3.04728531329 -3.04728531329 Force two-norm initial, final = 0.0221801 4.78037e-11 Force max component initial, final = 0.0213013 2.98832e-11 Final line search alpha, max atom move = 1 2.98832e-11 Iterations, force evaluations = 795 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.083 | 15.083 | 15.083 | 0.0 | 97.89 Neigh | 0.005724 | 0.005724 | 0.005724 | 0.0 | 0.04 Comm | 0.0848 | 0.0848 | 0.0848 | 0.0 | 0.55 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.01 Other | | 0.2336 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147150 ave 147150 max 147150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147150 Ave neighs/atom = 1268.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425265 -3.0487734 -3.0487734 -5.5825202 1.4873837 -1.3466887 -16.888256 -3.0487734 0 425300 -3.0489028 -3.0489028 -0.55229408 -1.5978111 -0.45700597 0.39793482 -3.0489028 0 425400 -3.0489127 -3.0489127 0.15036401 0.32876552 0.023676221 0.098650283 -3.0489127 0 425500 -3.0489128 -3.0489128 0.0014341386 0.0069890578 -0.010074221 0.0073875786 -3.0489128 0 425600 -3.0489128 -3.0489128 -0.0013268258 -0.0037810591 -0.00099660709 0.00079718887 -3.0489128 0 425625 -3.0489128 -3.0489128 -1.2230029e-05 -1.7850254e-05 -4.4037788e-07 -1.8399455e-05 -3.0489128 0 Loop time of 6.9299 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 = -3.04877341243 -3.0489128305 -3.0489128305 Force two-norm initial, final = 0.0241154 5.54948e-07 Force max component initial, final = 0.0231572 1.79696e-07 Final line search alpha, max atom move = 0.5 8.98479e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7822 | 6.7822 | 6.7822 | 0.0 | 97.87 Neigh | 0.0041471 | 0.0041471 | 0.0041471 | 0.0 | 0.06 Comm | 0.038469 | 0.038469 | 0.038469 | 0.0 | 0.56 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.01 Other | | 0.1045 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147275 ave 147275 max 147275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147275 Ave neighs/atom = 1269.61 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 : 425625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425625 -3.0504696 -3.0504696 -5.7704997 1.3882204 -1.4016929 -17.298027 -3.0504696 0 425700 -3.0506138 -3.0506138 -1.0035155 -0.6857781 -1.1267948 -1.1979737 -3.0506138 0 425800 -3.0506184 -3.0506184 -0.20207494 0.11533843 -0.27581592 -0.44574731 -3.0506184 0 425900 -3.0506186 -3.0506186 0.012636624 -0.014827664 0.06831685 -0.015579313 -3.0506186 0 426000 -3.0506186 -3.0506186 -0.0034250852 -0.00058454298 0.0020961439 -0.011786857 -3.0506186 0 426100 -3.0506186 -3.0506186 0.0013611567 0.0016896478 0.00067775694 0.0017160655 -3.0506186 0 426200 -3.0506186 -3.0506186 7.6468028e-06 0.00026220378 -0.00016802345 -7.1239926e-05 -3.0506186 0 426300 -3.0506186 -3.0506186 -1.1146657e-05 -2.3661846e-05 2.113165e-06 -1.189129e-05 -3.0506186 0 426329 -3.0506186 -3.0506186 5.4812947e-07 -3.2893075e-06 2.6561216e-06 2.2775743e-06 -3.0506186 0 Loop time of 13.5685 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 = -3.05046962596 -3.0506186034 -3.0506186034 Force two-norm initial, final = 0.0246964 1.21585e-08 Force max component initial, final = 0.023709 4.5059e-09 Final line search alpha, max atom move = 0.5 2.25295e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.28 | 13.28 | 13.28 | 0.0 | 97.88 Neigh | 0.0041924 | 0.0041924 | 0.0041924 | 0.0 | 0.03 Comm | 0.075273 | 0.075273 | 0.075273 | 0.0 | 0.55 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.01 Other | | 0.2076 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147127 ave 147127 max 147127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147127 Ave neighs/atom = 1268.34 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 : 426329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426329 -3.0521142 -3.0521142 -5.4764388 1.1899734 -1.3224185 -16.296871 -3.0521142 0 426400 -3.052247 -3.052247 0.14051136 -0.12642211 0.26287707 0.28507913 -3.052247 0 426500 -3.0522482 -3.0522482 -0.1387059 -0.078466813 -0.034726167 -0.30292472 -3.0522482 0 426600 -3.0522483 -3.0522483 0.013336381 0.02292222 -0.0024988228 0.019585746 -3.0522483 0 426700 -3.0522484 -3.0522484 -0.0064705765 -0.0082310044 -0.0045935515 -0.0065871735 -3.0522484 0 426800 -3.0522484 -3.0522484 0.00046008756 0.00019956186 0.0007534435 0.00042725732 -3.0522484 0 426900 -3.0522484 -3.0522484 -3.2614893e-05 -1.317509e-05 -5.0274343e-05 -3.4395245e-05 -3.0522484 0 426989 -3.0522484 -3.0522484 -2.2843354e-06 -2.7557858e-06 -2.3953053e-06 -1.7019152e-06 -3.0522484 0 Loop time of 12.7129 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05211419812 -3.05224836599 -3.05224836599 Force two-norm initial, final = 0.0232661 6.52412e-09 Force max component initial, final = 0.0223272 3.77351e-09 Final line search alpha, max atom move = 1 3.77351e-09 Iterations, force evaluations = 660 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.444 | 12.444 | 12.444 | 0.0 | 97.89 Neigh | 0.004992 | 0.004992 | 0.004992 | 0.0 | 0.04 Comm | 0.070464 | 0.070464 | 0.070464 | 0.0 | 0.55 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.01 Other | | 0.1923 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147120 ave 147120 max 147120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147120 Ave neighs/atom = 1268.28 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426989 -3.0534891 -3.0534891 -4.4987292 0.8493525 -1.066178 -13.279362 -3.0534891 0 427000 -3.0535638 -3.0535638 -0.0098753529 -0.85954095 -0.26937884 1.0992937 -3.0535638 0 427100 -3.0535802 -3.0535802 0.0066137517 0.43564938 0.10171756 -0.51752569 -3.0535802 0 427200 -3.0535807 -3.0535807 -0.050263237 -0.077262869 -0.024841121 -0.048685722 -3.0535807 0 427300 -3.0535808 -3.0535808 -0.0013038935 -0.012615758 -0.0014297826 0.01013386 -3.0535808 0 427400 -3.0535808 -3.0535808 0.00073230184 0.00050875287 0.00070122839 0.00098692427 -3.0535808 0 427500 -3.0535808 -3.0535808 -4.3457035e-05 -0.0001287765 -7.760018e-05 7.6005571e-05 -3.0535808 0 427600 -3.0535808 -3.0535808 -3.4332518e-07 -2.9004707e-07 3.8964716e-08 -7.788932e-07 -3.0535808 0 427647 -3.0535808 -3.0535808 1.0082733e-08 2.0343112e-08 1.6556187e-08 -6.6510997e-09 -3.0535808 0 Loop time of 12.7941 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 = -3.05348907314 -3.05358075877 -3.05358075877 Force two-norm initial, final = 0.0189704 4.42461e-11 Force max component initial, final = 0.018186 2.78476e-11 Final line search alpha, max atom move = 1 2.78476e-11 Iterations, force evaluations = 658 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.522 | 12.522 | 12.522 | 0.0 | 97.88 Neigh | 0.005013 | 0.005013 | 0.005013 | 0.0 | 0.04 Comm | 0.070732 | 0.070732 | 0.070732 | 0.0 | 0.55 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147222 ave 147222 max 147222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147222 Ave neighs/atom = 1269.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427647 -3.0543303 -3.0543303 -2.7246365 0.36502557 -0.5887838 -7.9501513 -3.0543303 0 427700 -3.0543669 -3.0543669 0.55447895 0.39306625 0.40854592 0.86182468 -3.0543669 0 427800 -3.0543684 -3.0543684 0.051493824 -0.20025014 0.036306879 0.31842473 -3.0543684 0 427900 -3.0543686 -3.0543686 -0.043239189 -0.045951203 -0.05104736 -0.032719004 -3.0543686 0 428000 -3.0543686 -3.0543686 0.00026724724 0.023421251 -0.0075384898 -0.015081019 -3.0543686 0 428100 -3.0543686 -3.0543686 0.00014401732 -0.0016066908 0.00028033162 0.0017584112 -3.0543686 0 428200 -3.0543686 -3.0543686 1.078476e-06 1.1467426e-06 5.72563e-06 -3.6369446e-06 -3.0543686 0 428300 -3.0543686 -3.0543686 -6.0257939e-07 -9.0579499e-07 -5.5068149e-07 -3.5126169e-07 -3.0543686 0 428400 -3.0543686 -3.0543686 6.1662373e-09 6.4096195e-10 1.1210582e-08 6.6471681e-09 -3.0543686 0 428500 -3.0543686 -3.0543686 -4.4447714e-10 -4.8955189e-10 -1.1245198e-09 2.8064024e-10 -3.0543686 0 428589 -3.0543686 -3.0543686 7.4421007e-11 1.0681936e-10 2.0438811e-11 9.6004849e-11 -3.0543686 0 Loop time of 18.1723 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05433029169 -3.05436863213 -3.05436863213 Force two-norm initial, final = 0.0114168 2.1072e-13 Force max component initial, final = 0.0108843 1.46205e-13 Final line search alpha, max atom move = 1 1.46205e-13 Iterations, force evaluations = 942 1881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.79 | 17.79 | 17.79 | 0.0 | 97.90 Neigh | 0.004266 | 0.004266 | 0.004266 | 0.0 | 0.02 Comm | 0.10092 | 0.10092 | 0.10092 | 0.0 | 0.56 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.01 Other | | 0.2754 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 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 : 428589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428589 -3.0544246 -3.0544246 -0.21804347 -0.14443498 0.096242835 -0.60593825 -3.0544246 0 428600 -3.054433 -3.054433 1.4611872 1.6775645 2.0316492 0.67434798 -3.054433 0 428700 -3.0544345 -3.0544345 0.12320294 -0.20514402 -0.024987345 0.59974018 -3.0544345 0 428800 -3.0544348 -3.0544348 -0.05320534 -0.058326085 -0.085103086 -0.01618685 -3.0544348 0 428900 -3.0544348 -3.0544348 -0.00013033866 0.00067911103 0.0001799545 -0.0012500815 -3.0544348 0 429000 -3.0544348 -3.0544348 0.00016318123 0.00083318365 -0.00050894975 0.00016530978 -3.0544348 0 429100 -3.0544348 -3.0544348 -7.3861648e-05 -0.00026147146 0.00010473972 -6.4853206e-05 -3.0544348 0 429200 -3.0544348 -3.0544348 5.0020694e-05 0.00013826364 -2.3003407e-05 3.4801854e-05 -3.0544348 0 429300 -3.0544348 -3.0544348 -7.5184239e-06 -2.1137548e-06 -1.2676617e-06 -1.9173855e-05 -3.0544348 0 429349 -3.0544348 -3.0544348 -3.7396824e-07 -3.1056438e-07 -2.4897679e-09 -8.0885059e-07 -3.0544348 0 Loop time of 14.7984 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05442455102 -3.05443481962 -3.05443481962 Force two-norm initial, final = 0.00196856 1.30618e-09 Force max component initial, final = 0.000829422 1.10718e-09 Final line search alpha, max atom move = 0.5 5.53588e-10 Iterations, force evaluations = 760 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.493 | 14.493 | 14.493 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08099 | 0.08099 | 0.08099 | 0.0 | 0.55 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.01 Other | | 0.2234 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 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 : 429349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429349 -3.0537358 -3.0537358 2.4934258 -0.67599479 0.83358076 7.3226915 -3.0537358 0 429400 -3.053767 -3.053767 0.529579 0.81224417 0.32750017 0.44899268 -3.053767 0 429500 -3.0537679 -3.0537679 0.030526902 -0.0097996603 0.048818298 0.05256207 -3.0537679 0 429600 -3.0537681 -3.0537681 0.036410679 0.057956074 0.015998883 0.03527708 -3.0537681 0 429700 -3.0537681 -3.0537681 -0.00053292432 -0.00049272116 -0.00071160404 -0.00039444775 -3.0537681 0 429800 -3.0537681 -3.0537681 0.00026464497 -2.6541034e-05 -0.00057447925 0.0013949552 -3.0537681 0 429900 -3.0537681 -3.0537681 -1.4812364e-05 -2.7528547e-05 -5.065428e-06 -1.1843119e-05 -3.0537681 0 430000 -3.0537681 -3.0537681 -9.3646527e-06 -1.4384103e-05 -3.738744e-06 -9.971111e-06 -3.0537681 0 430100 -3.0537681 -3.0537681 -2.8119296e-08 7.6771807e-08 -9.6981464e-09 -1.5143155e-07 -3.0537681 0 430200 -3.0537681 -3.0537681 -5.5027549e-08 -2.855529e-08 -5.3434467e-08 -8.309289e-08 -3.0537681 0 430300 -3.0537681 -3.0537681 -9.3814784e-09 -9.1627424e-09 -1.5321382e-08 -3.6603107e-09 -3.0537681 0 430349 -3.0537681 -3.0537681 -5.0672331e-09 -3.5280091e-09 2.9441012e-10 -1.19681e-08 -3.0537681 0 Loop time of 19.326 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05373584778 -3.05376807814 -3.05376807814 Force two-norm initial, final = 0.010642 1.76659e-11 Force max component initial, final = 0.0100233 1.63813e-11 Final line search alpha, max atom move = 1 1.63813e-11 Iterations, force evaluations = 1000 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.918 | 18.918 | 18.918 | 0.0 | 97.89 Neigh | 0.0047271 | 0.0047271 | 0.0047271 | 0.0 | 0.02 Comm | 0.10704 | 0.10704 | 0.10704 | 0.0 | 0.55 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.01 Other | | 0.2944 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 430349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430349 -3.0524417 -3.0524417 4.7520673 -1.2003609 1.4359557 14.020607 -3.0524417 0 430400 -3.0525213 -3.0525213 0.48794009 1.1360589 0.67892663 -0.35116522 -3.0525213 0 430500 -3.052528 -3.052528 0.20684876 0.33901471 0.042325794 0.23920578 -3.052528 0 430600 -3.0525292 -3.0525292 0.072752984 0.092842653 -0.010799961 0.13621626 -3.0525292 0 430700 -3.0525296 -3.0525296 0.069750672 0.065415436 0.068430816 0.075405764 -3.0525296 0 430800 -3.0525297 -3.0525297 -0.01685997 -0.026417523 -0.0047348615 -0.019427527 -3.0525297 0 430900 -3.0525297 -3.0525297 -0.0006116965 0.00046986706 -0.0013103089 -0.00099464768 -3.0525297 0 431000 -3.0525297 -3.0525297 -0.00098525516 -0.00014835628 -0.001696086 -0.0011113232 -3.0525297 0 431100 -3.0525297 -3.0525297 8.8929709e-06 -0.00023472386 0.00049363008 -0.00023222731 -3.0525297 0 431200 -3.0525297 -3.0525297 -8.3116523e-06 -1.2326215e-05 -1.9781715e-06 -1.063057e-05 -3.0525297 0 431297 -3.0525297 -3.0525297 -1.7555029e-07 -1.236565e-07 -2.2253287e-07 -1.8046149e-07 -3.0525297 0 Loop time of 18.3185 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0524417353 -3.05252970196 -3.05252970196 Force two-norm initial, final = 0.0201177 4.31752e-10 Force max component initial, final = 0.0191943 3.04717e-10 Final line search alpha, max atom move = 1 3.04717e-10 Iterations, force evaluations = 948 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.923 | 17.923 | 17.923 | 0.0 | 97.84 Neigh | 0.01514 | 0.01514 | 0.01514 | 0.0 | 0.08 Comm | 0.10132 | 0.10132 | 0.10132 | 0.0 | 0.55 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.01 Other | | 0.2778 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147142 ave 147142 max 147142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147142 Ave neighs/atom = 1268.47 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 : 431297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431297 -3.0508254 -3.0508254 6.1502886 -1.5975855 1.7770672 18.271384 -3.0508254 0 431300 -3.0508426 -3.0508426 7.5589502 3.9653827 1.8710088 16.840459 -3.0508426 0 431400 -3.0509636 -3.0509636 0.019321239 0.1309541 -0.0734741 0.00048371687 -3.0509636 0 431500 -3.0509637 -3.0509637 0.043118517 0.12249583 -0.02490668 0.0317664 -3.0509637 0 431600 -3.0509637 -3.0509637 0.002202292 0.0041193042 0.00063234209 0.0018552298 -3.0509637 0 431678 -3.0509637 -3.0509637 1.7068346e-05 6.6199754e-06 1.3361763e-05 3.12233e-05 -3.0509637 0 Loop time of 7.24798 on 1 procs for 381 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 = -3.05082540426 -3.05096372326 -3.05096372326 Force two-norm initial, final = 0.0261599 9.12506e-08 Force max component initial, final = 0.0250208 4.27542e-08 Final line search alpha, max atom move = 0.5 2.13771e-08 Iterations, force evaluations = 381 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0828 | 7.0828 | 7.0828 | 0.0 | 97.72 Neigh | 0.015073 | 0.015073 | 0.015073 | 0.0 | 0.21 Comm | 0.040432 | 0.040432 | 0.040432 | 0.0 | 0.56 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.01 Other | | 0.1091 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147094 ave 147094 max 147094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147094 Ave neighs/atom = 1268.05 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 : 431678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431678 -3.0491382 -3.0491382 6.6713899 -1.821612 1.8700365 19.965745 -3.0491382 0 431700 -3.0492775 -3.0492775 -0.22680752 -0.48460857 1.3428034 -1.5386174 -3.0492775 0 431800 -3.0492945 -3.0492945 0.45908724 1.3582309 0.31380135 -0.29477054 -3.0492945 0 431900 -3.0492973 -3.0492973 -0.092785327 -0.16702016 0.081777465 -0.19311329 -3.0492973 0 432000 -3.0492974 -3.0492974 0.016378006 -0.023298026 0.022494657 0.049937387 -3.0492974 0 432100 -3.0492974 -3.0492974 -0.0050252595 0.02188913 -0.040400368 0.0034354593 -3.0492974 0 432200 -3.0492974 -3.0492974 -0.014540811 -0.013989044 -0.022889296 -0.0067440937 -3.0492974 0 432300 -3.0492974 -3.0492974 -0.0022453351 -0.010947402 -0.0019911025 0.0062024989 -3.0492974 0 432400 -3.0492974 -3.0492974 -0.0013706909 -0.038448191 0.005300977 0.029035141 -3.0492974 0 432500 -3.0492974 -3.0492974 7.8482702e-05 0.00060707898 0.00017258283 -0.0005442137 -3.0492974 0 432600 -3.0492974 -3.0492974 -2.2514213e-05 -4.5731083e-05 -3.0864689e-05 9.0531319e-06 -3.0492974 0 432700 -3.0492974 -3.0492974 1.1655739e-06 1.5911198e-06 1.4447598e-06 4.6084216e-07 -3.0492974 0 432751 -3.0492974 -3.0492974 -1.1522976e-06 -1.187032e-06 -1.1371342e-06 -1.1327267e-06 -3.0492974 0 Loop time of 20.6523 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 = -3.04913815275 -3.04929740208 -3.04929740208 Force two-norm initial, final = 0.0285645 3.00188e-09 Force max component initial, final = 0.0273513 1.62701e-09 Final line search alpha, max atom move = 0.5 8.13506e-10 Iterations, force evaluations = 1073 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.206 | 20.206 | 20.206 | 0.0 | 97.84 Neigh | 0.01561 | 0.01561 | 0.01561 | 0.0 | 0.08 Comm | 0.1151 | 0.1151 | 0.1151 | 0.0 | 0.56 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0012946 | 0.0012946 | 0.0012946 | 0.0 | 0.01 Other | | 0.3135 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147054 ave 147054 max 147054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147054 Ave neighs/atom = 1267.71 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 : 432751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432751 -3.048324 -3.048324 3.6333441 0.77546258 -0.67561125 10.800181 -3.048324 0 432800 -3.048371 -3.048371 -0.051397347 0.11780409 -0.25285122 -0.019144907 -3.048371 0 432900 -3.0483722 -3.0483722 -0.020221993 0.15210521 -0.0015976577 -0.21117354 -3.0483722 0 433000 -3.0483723 -3.0483723 -0.015138177 -0.023287296 -0.042102399 0.019975164 -3.0483723 0 433100 -3.0483723 -3.0483723 0.0045518783 0.0091156172 0.0043009848 0.00023903283 -3.0483723 0 433200 -3.0483723 -3.0483723 0.0021959441 0.0013022577 0.0047197683 0.0005658062 -3.0483723 0 433300 -3.0483723 -3.0483723 2.0218614e-06 -6.1846871e-06 3.3154934e-05 -2.0904662e-05 -3.0483723 0 433400 -3.0483723 -3.0483723 -5.7961974e-08 -6.6468089e-07 -4.5717002e-08 5.3651197e-07 -3.0483723 0 433500 -3.0483723 -3.0483723 3.0957824e-08 3.5543484e-08 1.3707861e-08 4.3622128e-08 -3.0483723 0 433517 -3.0483723 -3.0483723 9.233337e-09 1.8660938e-08 2.7955904e-09 6.2434829e-09 -3.0483723 0 Loop time of 14.7092 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04832397542 -3.04837229871 -3.04837229871 Force two-norm initial, final = 0.0153902 2.82318e-11 Force max component initial, final = 0.0148014 2.55804e-11 Final line search alpha, max atom move = 1 2.55804e-11 Iterations, force evaluations = 766 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.395 | 14.395 | 14.395 | 0.0 | 97.87 Neigh | 0.009989 | 0.009989 | 0.009989 | 0.0 | 0.07 Comm | 0.081181 | 0.081181 | 0.081181 | 0.0 | 0.55 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.01 Other | | 0.2216 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147098 ave 147098 max 147098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147098 Ave neighs/atom = 1268.09 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 : 433517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433517 -3.0465784 -3.0465784 6.6552439 -1.702771 1.4615763 20.206926 -3.0465784 0 433600 -3.046737 -3.046737 0.041781422 0.037246351 0.33376322 -0.2456653 -3.046737 0 433700 -3.0467377 -3.0467377 -0.0085568058 -0.14709387 0.042290557 0.079132899 -3.0467377 0 433800 -3.0467379 -3.0467379 -0.00055476771 -0.077533571 0.027269457 0.048599811 -3.0467379 0 433900 -3.046738 -3.046738 -0.012876323 -0.013432036 -0.008491024 -0.01670591 -3.046738 0 434000 -3.046738 -3.046738 -0.00039134013 -0.00018680769 0.0021592032 -0.0031464159 -3.046738 0 434100 -3.046738 -3.046738 -0.00025793794 6.2194161e-05 -0.00066634843 -0.00016965954 -3.046738 0 434200 -3.046738 -3.046738 -7.6340099e-05 -0.0014219997 0.0015236347 -0.0003306553 -3.046738 0 434224 -3.046738 -3.046738 -6.4985204e-06 -1.0022157e-05 3.2304789e-06 -1.2703883e-05 -3.046738 0 Loop time of 13.6006 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 = -3.04657844781 -3.0467380122 -3.0467380122 Force two-norm initial, final = 0.0288359 4.48723e-07 Force max component initial, final = 0.0276998 1.12758e-07 Final line search alpha, max atom move = 0.5 5.63789e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.304 | 13.304 | 13.304 | 0.0 | 97.82 Neigh | 0.014234 | 0.014234 | 0.014234 | 0.0 | 0.10 Comm | 0.075844 | 0.075844 | 0.075844 | 0.0 | 0.56 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.01 Other | | 0.2056 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146910 ave 146910 max 146910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146910 Ave neighs/atom = 1266.47 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 : 434224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434224 -3.0451582 -3.0451582 5.925314 -1.6856277 1.2940826 18.167487 -3.0451582 0 434300 -3.0452854 -3.0452854 0.051519245 0.078669107 -0.17196048 0.24784911 -3.0452854 0 434400 -3.045287 -3.045287 0.026850833 0.024573305 -0.011645114 0.067624307 -3.045287 0 434500 -3.0452871 -3.0452871 0.0092130145 0.021225586 -0.022874783 0.02928824 -3.0452871 0 434600 -3.0452871 -3.0452871 0.00032402366 -0.0070878744 -0.00079322417 0.0088531695 -3.0452871 0 434700 -3.0452871 -3.0452871 -0.003092392 -0.0029212152 -0.00016933882 -0.0061866219 -3.0452871 0 434800 -3.0452871 -3.0452871 0.0055255454 0.0059204979 0.0061338569 0.0045222816 -3.0452871 0 434900 -3.0452871 -3.0452871 -0.00078272292 -0.0013174031 -0.0016812392 0.00065047357 -3.0452871 0 434930 -3.0452871 -3.0452871 8.3534918e-08 -3.6759682e-07 8.0448393e-07 -1.8628235e-07 -3.0452871 0 Loop time of 13.5171 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 = -3.04515815801 -3.04528713608 -3.04528713608 Force two-norm initial, final = 0.0259364 1.43846e-07 Force max component initial, final = 0.0249149 3.1643e-08 Final line search alpha, max atom move = 0.5 1.58215e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.22 | 13.22 | 13.22 | 0.0 | 97.80 Neigh | 0.015157 | 0.015157 | 0.015157 | 0.0 | 0.11 Comm | 0.075618 | 0.075618 | 0.075618 | 0.0 | 0.56 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146858 ave 146858 max 146858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146858 Ave neighs/atom = 1266.02 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 : 434930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434930 -3.0439632 -3.0439632 5.0215112 -1.5351038 1.0906481 15.508989 -3.0439632 0 435000 -3.0440526 -3.0440526 0.58824177 0.41330493 0.53528175 0.81613864 -3.0440526 0 435100 -3.0440575 -3.0440575 0.0291319 -0.02187037 -0.0025347965 0.11180087 -3.0440575 0 435200 -3.0440579 -3.0440579 0.018292125 0.043874655 0.058028206 -0.047026486 -3.0440579 0 435300 -3.044058 -3.044058 0.0039953273 0.00726126 0.010364352 -0.0056396304 -3.044058 0 435400 -3.044058 -3.044058 -0.0019937722 0.0034857288 0.0004118604 -0.0098789059 -3.044058 0 435500 -3.044058 -3.044058 -0.013866894 -0.011049728 -0.007804718 -0.022746237 -3.044058 0 435600 -3.044058 -3.044058 -0.00097720528 -0.0012295371 -0.0011819052 -0.00052017359 -3.044058 0 435634 -3.044058 -3.044058 -3.0566027e-05 4.421958e-06 -8.3479148e-06 -8.7772125e-05 -3.044058 0 Loop time of 13.7687 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 = -3.04396318018 -3.04405796441 -3.04405796441 Force two-norm initial, final = 0.02215 1.42848e-07 Force max component initial, final = 0.0212775 1.20417e-07 Final line search alpha, max atom move = 0.5 6.02086e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.467 | 13.467 | 13.467 | 0.0 | 97.81 Neigh | 0.015044 | 0.015044 | 0.015044 | 0.0 | 0.11 Comm | 0.076306 | 0.076306 | 0.076306 | 0.0 | 0.55 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.01 Other | | 0.209 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146726 ave 146726 max 146726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146726 Ave neighs/atom = 1264.88 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 : 435634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435634 -3.0430022 -3.0430022 4.0469893 -1.311228 0.86794833 12.584248 -3.0430022 0 435700 -3.043065 -3.043065 -0.3527135 -0.61902998 -0.52105195 0.081941437 -3.043065 0 435800 -3.0430654 -3.0430654 0.0074902613 -0.011727878 -0.0061770775 0.040375739 -3.0430654 0 435900 -3.0430654 -3.0430654 0.00054443216 0.0028486188 0.00023382777 -0.0014491501 -3.0430654 0 436000 -3.0430654 -3.0430654 0.00042444045 0.0013287197 -0.00014095809 8.5559793e-05 -3.0430654 0 436100 -3.0430654 -3.0430654 0.00029386929 -4.6709817e-05 0.0019181839 -0.00098986622 -3.0430654 0 436200 -3.0430654 -3.0430654 -0.00061172068 -0.001371097 0.00035065617 -0.00081472116 -3.0430654 0 436300 -3.0430654 -3.0430654 -0.00015422579 -8.2876511e-05 -0.00019259703 -0.00018720383 -3.0430654 0 436340 -3.0430654 -3.0430654 1.1717899e-11 -2.1254262e-07 1.46577e-07 6.6000768e-08 -3.0430654 0 Loop time of 13.4522 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 = -3.04300216727 -3.0430654249 -3.0430654249 Force two-norm initial, final = 0.0179796 9.37858e-09 Force max component initial, final = 0.0172709 2.12813e-09 Final line search alpha, max atom move = 0.5 1.06406e-09 Iterations, force evaluations = 706 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.162 | 13.162 | 13.162 | 0.0 | 97.84 Neigh | 0.0092878 | 0.0092878 | 0.0092878 | 0.0 | 0.07 Comm | 0.075382 | 0.075382 | 0.075382 | 0.0 | 0.56 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146598 ave 146598 max 146598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146598 Ave neighs/atom = 1263.78 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 : 436340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436340 -3.042275 -3.042275 3.0539768 -1.0293837 0.658458 9.5328561 -3.042275 0 436400 -3.0423115 -3.0423115 -1.0132258 -1.3273912 -1.020379 -0.69190726 -3.0423115 0 436500 -3.0423123 -3.0423123 -0.01745194 -0.01172963 -0.0071536439 -0.033472547 -3.0423123 0 436600 -3.0423123 -3.0423123 0.0013296488 0.0024352647 0.0018380481 -0.00028436642 -3.0423123 0 436700 -3.0423123 -3.0423123 -0.00087398506 -0.0012216995 -0.00063427196 -0.00076598369 -3.0423123 0 436800 -3.0423123 -3.0423123 -6.9818365e-05 0.00033831374 0.00022363465 -0.00077140349 -3.0423123 0 436900 -3.0423123 -3.0423123 -0.0002108236 -0.00014423541 -0.00030125927 -0.00018697611 -3.0423123 0 436905 -3.0423123 -3.0423123 5.2918656e-05 8.2309145e-05 7.0162631e-05 6.2841909e-06 -3.0423123 0 Loop time of 10.9429 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 = -3.04227503926 -3.04231234424 -3.04231234424 Force two-norm initial, final = 0.0136303 1.93575e-07 Force max component initial, final = 0.0130869 1.13024e-07 Final line search alpha, max atom move = 1 1.13024e-07 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.706 | 10.706 | 10.706 | 0.0 | 97.84 Neigh | 0.0092583 | 0.0092583 | 0.0092583 | 0.0 | 0.08 Comm | 0.060796 | 0.060796 | 0.060796 | 0.0 | 0.56 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.01 Other | | 0.1656 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146532 ave 146532 max 146532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146532 Ave neighs/atom = 1263.21 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 : 436905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436905 -3.0417784 -3.0417784 2.0757456 -0.72909306 0.44275115 6.5135788 -3.0417784 0 437000 -3.0417963 -3.0417963 0.10651092 0.20172886 -0.013555019 0.13135892 -3.0417963 0 437100 -3.0417965 -3.0417965 -0.020587169 -0.046615666 0.023430954 -0.038576795 -3.0417965 0 437200 -3.0417966 -3.0417966 -0.039235312 -0.069581013 -0.0084525339 -0.039672389 -3.0417966 0 437300 -3.0417966 -3.0417966 0.0064799607 -0.0054494139 0.013674035 0.011215261 -3.0417966 0 437400 -3.0417966 -3.0417966 0.00059527633 0.0066860439 0.0043217622 -0.0092219772 -3.0417966 0 437500 -3.0417966 -3.0417966 -0.0060910152 -0.0014208979 -0.012743817 -0.004108331 -3.0417966 0 437599 -3.0417966 -3.0417966 0.00020476225 -0.00014791625 0.00064303634 0.00011916665 -3.0417966 0 Loop time of 13.1509 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04177835663 -3.04179657429 -3.04179657429 Force two-norm initial, final = 0.00932478 9.88921e-07 Force max component initial, final = 0.00894398 8.83096e-07 Final line search alpha, max atom move = 1 8.83096e-07 Iterations, force evaluations = 694 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.871 | 12.871 | 12.871 | 0.0 | 97.87 Neigh | 0.0058618 | 0.0058618 | 0.0058618 | 0.0 | 0.04 Comm | 0.07309 | 0.07309 | 0.07309 | 0.0 | 0.56 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.01 Other | | 0.1999 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146557 ave 146557 max 146557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146557 Ave neighs/atom = 1263.42 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 : 437599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437599 -3.0415086 -3.0415086 1.1256401 -0.38799236 0.23453224 3.5303804 -3.0415086 0 437600 -3.0415089 -3.0415089 -0.69177612 -0.89566668 -0.73395167 -0.44571002 -3.0415089 0 437700 -3.0415148 -3.0415148 -0.09630967 -0.069284778 -0.12367651 -0.095967724 -3.0415148 0 437800 -3.0415149 -3.0415149 0.013622835 0.0092491639 0.010755832 0.020863509 -3.0415149 0 437900 -3.0415149 -3.0415149 -0.00048449542 -0.00051504982 0.000108262 -0.0010466985 -3.0415149 0 438000 -3.0415149 -3.0415149 4.1480997e-05 4.9719291e-05 -1.1684585e-05 8.6408285e-05 -3.0415149 0 438100 -3.0415149 -3.0415149 1.8406797e-05 2.3569196e-05 5.5343027e-05 -2.3691831e-05 -3.0415149 0 438200 -3.0415149 -3.0415149 -3.9494878e-05 -4.7501134e-05 -6.1412328e-06 -6.4842268e-05 -3.0415149 0 438263 -3.0415149 -3.0415149 -3.1314451e-06 -6.8013347e-06 -2.2651163e-06 -3.278843e-07 -3.0415149 0 Loop time of 12.9045 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04150864454 -3.04151486599 -3.04151486599 Force two-norm initial, final = 0.00507594 1.04195e-08 Force max component initial, final = 0.00484842 9.34143e-09 Final line search alpha, max atom move = 1 9.34143e-09 Iterations, force evaluations = 664 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.636 | 12.636 | 12.636 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071148 | 0.071148 | 0.071148 | 0.0 | 0.55 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.01 Other | | 0.196 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146862 ave 146862 max 146862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146862 Ave neighs/atom = 1266.05 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 : 438263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438263 -3.0414636 -3.0414636 0.21156821 -0.059549389 0.053648644 0.64060537 -3.0414636 0 438300 -3.0414648 -3.0414648 0.2158313 0.38002948 0.13988703 0.12757738 -3.0414648 0 438400 -3.0414649 -3.0414649 0.023038839 0.017498203 0.010906474 0.040711841 -3.0414649 0 438500 -3.0414649 -3.0414649 -0.00017592788 -0.00025780223 -0.00020668402 -6.3297387e-05 -3.0414649 0 438600 -3.0414649 -3.0414649 -0.00012722148 0.00017406468 -0.00031301212 -0.00024271702 -3.0414649 0 438621 -3.0414649 -3.0414649 1.4144556e-05 1.1562928e-05 1.7002315e-05 1.3868424e-05 -3.0414649 0 Loop time of 6.86375 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 = -3.04146364765 -3.04146490535 -3.04146490535 Force two-norm initial, final = 0.00107445 4.9211e-08 Force max component initial, final = 0.000879846 2.33523e-08 Final line search alpha, max atom move = 0.5 1.16762e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7205 | 6.7205 | 6.7205 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038182 | 0.038182 | 0.038182 | 0.0 | 0.56 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.01 Other | | 0.1045 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146802 ave 146802 max 146802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146802 Ave neighs/atom = 1265.53 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 : 438621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438621 -3.041643 -3.041643 -0.68594145 0.26329627 -0.14218358 -2.178937 -3.041643 0 438700 -3.041646 -3.041646 -0.029374856 -0.054632121 0.052988229 -0.086480676 -3.041646 0 438800 -3.0416461 -3.0416461 0.011023542 0.013046819 0.030768971 -0.010745166 -3.0416461 0 438900 -3.0416461 -3.0416461 -0.034454858 -0.037087408 -0.02230883 -0.043968336 -3.0416461 0 439000 -3.0416461 -3.0416461 1.3783889e-05 3.3328803e-05 -1.0546668e-05 1.856953e-05 -3.0416461 0 439100 -3.0416461 -3.0416461 -2.4501859e-05 -4.5442971e-06 -1.1984551e-05 -5.6976729e-05 -3.0416461 0 439200 -3.0416461 -3.0416461 1.9522173e-07 1.6318868e-07 6.7278673e-07 -2.5031022e-07 -3.0416461 0 439205 -3.0416461 -3.0416461 2.959908e-10 -4.4594068e-09 2.9030182e-09 2.4443611e-09 -3.0416461 0 Loop time of 11.2723 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04164297982 -3.0416460978 -3.0416460978 Force two-norm initial, final = 0.0031641 2.70851e-10 Force max component initial, final = 0.00299273 6.83279e-11 Final line search alpha, max atom move = 0.5 3.41639e-11 Iterations, force evaluations = 584 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.038 | 11.038 | 11.038 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062284 | 0.062284 | 0.062284 | 0.0 | 0.55 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.01 Other | | 0.1711 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146745 ave 146745 max 146745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146745 Ave neighs/atom = 1265.04 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 : 439205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439205 -3.0420484 -3.0420484 -1.5728013 0.5594457 -0.33442052 -4.9434292 -3.0420484 0 439300 -3.0420599 -3.0420599 -0.17157421 -0.18292197 -0.22232907 -0.10947159 -3.0420599 0 439400 -3.04206 -3.04206 -0.0030442335 0.010666718 0.0022175207 -0.022016939 -3.04206 0 439500 -3.0420601 -3.0420601 0.012111524 0.022910559 0.015316037 -0.0018920246 -3.0420601 0 439600 -3.0420601 -3.0420601 0.0037075169 0.0064816401 0.0010216855 0.0036192251 -3.0420601 0 439626 -3.0420601 -3.0420601 -0.00028199679 -0.00019039876 -0.00051605695 -0.00013953465 -3.0420601 0 Loop time of 8.16667 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0420484051 -3.04206007029 -3.04206007029 Force two-norm initial, final = 0.00708261 9.20975e-07 Force max component initial, final = 0.00678934 7.08676e-07 Final line search alpha, max atom move = 1 7.08676e-07 Iterations, force evaluations = 421 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9969 | 7.9969 | 7.9969 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044937 | 0.044937 | 0.044937 | 0.0 | 0.55 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.01 Other | | 0.1242 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146680 ave 146680 max 146680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146680 Ave neighs/atom = 1264.48 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 : 439626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439626 -3.0426831 -3.0426831 -2.440912 0.82060796 -0.51772892 -7.6256151 -3.0426831 0 439700 -3.0427097 -3.0427097 0.086893368 0.038456794 0.10139248 0.12083083 -3.0427097 0 439800 -3.0427098 -3.0427098 -0.0044259227 -0.0025400957 -0.0027411354 -0.0079965371 -3.0427098 0 439900 -3.0427098 -3.0427098 -0.0010195467 -0.0011803115 -0.0012693364 -0.00060899221 -3.0427098 0 440000 -3.0427098 -3.0427098 0.00022198917 0.00020759394 0.00011846369 0.00033990987 -3.0427098 0 440100 -3.0427098 -3.0427098 9.3951931e-05 0.00022247429 0.0001373962 -7.8014701e-05 -3.0427098 0 440200 -3.0427098 -3.0427098 -0.00011203618 -0.00020853923 0.0001116473 -0.0002392166 -3.0427098 0 440300 -3.0427098 -3.0427098 -1.7531338e-06 -8.5715684e-07 -3.8033842e-06 -5.9886046e-07 -3.0427098 0 440338 -3.0427098 -3.0427098 -1.1234415e-06 7.1161626e-10 -2.2903587e-06 -1.0806774e-06 -3.0427098 0 Loop time of 13.7891 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 = -3.04268309326 -3.04270976538 -3.04270976538 Force two-norm initial, final = 0.0108999 3.65054e-09 Force max component initial, final = 0.0104718 3.14465e-09 Final line search alpha, max atom move = 0.5 1.57232e-09 Iterations, force evaluations = 712 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.498 | 13.498 | 13.498 | 0.0 | 97.89 Neigh | 0.0044842 | 0.0044842 | 0.0044842 | 0.0 | 0.03 Comm | 0.076022 | 0.076022 | 0.076022 | 0.0 | 0.55 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.01 Other | | 0.209 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146862 ave 146862 max 146862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146862 Ave neighs/atom = 1266.05 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 : 440338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440338 -3.0435506 -3.0435506 -3.2623283 1.0655487 -0.69409745 -10.158436 -3.0435506 0 440400 -3.0435967 -3.0435967 0.75776858 1.095354 0.79590083 0.38205086 -3.0435967 0 440500 -3.0435979 -3.0435979 0.054279116 -0.021532338 -0.088944932 0.27331462 -3.0435979 0 440600 -3.0435981 -3.0435981 0.021261413 0.089599966 -0.12973669 0.10392096 -3.0435981 0 440700 -3.0435982 -3.0435982 -0.00065749486 -0.00076915192 0.00077542285 -0.0019787555 -3.0435982 0 440800 -3.0435982 -3.0435982 0.005076827 0.0091455202 0.010246173 -0.0041612127 -3.0435982 0 440900 -3.0435982 -3.0435982 -0.0089495231 -0.008561637 -0.0089272277 -0.0093597048 -3.0435982 0 441000 -3.0435982 -3.0435982 0.00012986217 -5.2729357e-05 -9.1913139e-05 0.000534229 -3.0435982 0 441052 -3.0435982 -3.0435982 1.102272e-07 1.9835048e-06 -2.6015304e-06 9.4870718e-07 -3.0435982 0 Loop time of 13.7844 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 = -3.0435505595 -3.04359821744 -3.04359821744 Force two-norm initial, final = 0.014513 4.16248e-08 Force max component initial, final = 0.0139472 1.05951e-08 Final line search alpha, max atom move = 0.5 5.29756e-09 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.494 | 13.494 | 13.494 | 0.0 | 97.89 Neigh | 0.004245 | 0.004245 | 0.004245 | 0.0 | 0.03 Comm | 0.076019 | 0.076019 | 0.076019 | 0.0 | 0.55 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.01 Other | | 0.209 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146910 ave 146910 max 146910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146910 Ave neighs/atom = 1266.47 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 : 441052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441052 -3.0446517 -3.0446517 -4.0679779 1.2486747 -0.8728522 -12.579756 -3.0446517 0 441100 -3.0447212 -3.0447212 -0.10839084 0.046963934 -0.36076168 -0.011374781 -3.0447212 0 441200 -3.0447247 -3.0447247 -0.14682995 -0.056408033 -0.20877677 -0.17530504 -3.0447247 0 441300 -3.0447253 -3.0447253 0.15596043 0.23743726 0.095004994 0.13543905 -3.0447253 0 441400 -3.0447255 -3.0447255 -0.011421483 0.013025622 -0.030904566 -0.016385505 -3.0447255 0 441500 -3.0447255 -3.0447255 0.0069213429 0.0069597884 0.0094314014 0.0043728388 -3.0447255 0 441600 -3.0447255 -3.0447255 0.000287727 -0.00060924175 -0.001134862 0.0026072847 -3.0447255 0 441627 -3.0447255 -3.0447255 -2.017927e-05 -1.5693661e-05 0.00033504669 -0.00037989084 -3.0447255 0 Loop time of 11.1301 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 = -3.04465169839 -3.04472551993 -3.04472551993 Force two-norm initial, final = 0.0179604 7.65803e-07 Force max component initial, final = 0.0172671 5.21448e-07 Final line search alpha, max atom move = 1 5.21448e-07 Iterations, force evaluations = 575 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 97.89 Neigh | 0.0041981 | 0.0041981 | 0.0041981 | 0.0 | 0.04 Comm | 0.061354 | 0.061354 | 0.061354 | 0.0 | 0.55 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.01 Other | | 0.1681 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147042 ave 147042 max 147042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147042 Ave neighs/atom = 1267.6 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441627 -3.0459799 -3.0459799 -4.795992 1.3780205 -1.0283085 -14.737688 -3.0459799 0 441700 -3.0460805 -3.0460805 0.58198114 0.01840777 1.1727323 0.55480338 -3.0460805 0 441800 -3.0460827 -3.0460827 -0.040989117 -0.088062333 -0.23221255 0.19730754 -3.0460827 0 441900 -3.0460829 -3.0460829 -0.035734177 0.011174319 -0.056622048 -0.061754802 -3.0460829 0 442000 -3.046083 -3.046083 0.0040896342 0.036311235 -0.049461853 0.025419521 -3.046083 0 442100 -3.046083 -3.046083 0.017701029 0.013777337 0.024144987 0.015180763 -3.046083 0 442200 -3.046083 -3.046083 -0.00036153921 -0.00081786403 -0.00019923591 -6.7517695e-05 -3.046083 0 442300 -3.046083 -3.046083 1.2689496e-05 0.00011829769 -9.0585145e-05 1.0355939e-05 -3.046083 0 442334 -3.046083 -3.046083 -7.3032552e-09 -8.2759551e-08 -9.1093369e-08 1.5194315e-07 -3.046083 0 Loop time of 13.7935 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 = -3.04597990995 -3.04608297312 -3.04608297312 Force two-norm initial, final = 0.0210322 2.89568e-08 Force max component initial, final = 0.0202226 6.92305e-09 Final line search alpha, max atom move = 0.5 3.46152e-09 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.504 | 13.504 | 13.504 | 0.0 | 97.90 Neigh | 0.0041997 | 0.0041997 | 0.0041997 | 0.0 | 0.03 Comm | 0.075787 | 0.075787 | 0.075787 | 0.0 | 0.55 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.01 Other | | 0.208 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147070 ave 147070 max 147070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147070 Ave neighs/atom = 1267.84 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 : 442334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442334 -3.0475127 -3.0475127 -5.4127398 1.413064 -1.1648884 -16.486395 -3.0475127 0 442400 -3.0476392 -3.0476392 0.56129197 1.2396189 1.2615212 -0.81726421 -3.0476392 0 442500 -3.047644 -3.047644 0.079423283 0.21677935 -0.11224586 0.13373636 -3.047644 0 442600 -3.0476442 -3.0476442 0.019943526 -0.022992614 0.02551067 0.057312521 -3.0476442 0 442700 -3.0476442 -3.0476442 -0.0010843622 0.0064440919 0.021483625 -0.031180804 -3.0476442 0 442800 -3.0476442 -3.0476442 0.010208271 0.011038408 -0.00049727725 0.020083683 -3.0476442 0 442900 -3.0476442 -3.0476442 0.0011226028 0.00097785571 -0.0048004272 0.0071903799 -3.0476442 0 443000 -3.0476442 -3.0476442 0.00038037122 -0.00090458242 -0.00095089286 0.0029965889 -3.0476442 0 443100 -3.0476442 -3.0476442 -0.0012739182 -0.0032123507 -0.0031501547 0.0025407506 -3.0476442 0 443200 -3.0476442 -3.0476442 0.00093787916 0.0014314326 0.0014058872 -2.3682387e-05 -3.0476442 0 443300 -3.0476442 -3.0476442 -0.000175518 -0.0001918174 -0.00019277392 -0.00014196269 -3.0476442 0 443389 -3.0476442 -3.0476442 -4.4445328e-07 -1.9357612e-07 -2.1307897e-07 -9.2670475e-07 -3.0476442 0 Loop time of 20.5568 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 = -3.0475127209 -3.04764420597 -3.04764420597 Force two-norm initial, final = 0.0235179 3.27419e-09 Force max component initial, final = 0.0226135 1.27115e-09 Final line search alpha, max atom move = 0.5 6.35577e-10 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.127 | 20.127 | 20.127 | 0.0 | 97.91 Neigh | 0.0041859 | 0.0041859 | 0.0041859 | 0.0 | 0.02 Comm | 0.11298 | 0.11298 | 0.11298 | 0.0 | 0.55 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.01 Other | | 0.311 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147190 ave 147190 max 147190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147190 Ave neighs/atom = 1268.88 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443389 -3.0491989 -3.0491989 -5.8188512 1.3497302 -1.2488762 -17.557408 -3.0491989 0 443400 -3.0493165 -3.0493165 0.085364235 -0.45541932 -1.2119153 1.9234273 -3.0493165 0 443500 -3.0493487 -3.0493487 -0.43060479 -0.97966335 -0.76635888 0.45420786 -3.0493487 0 443600 -3.0493507 -3.0493507 -0.018907796 -0.062349934 0.0170861 -0.011459552 -3.0493507 0 443700 -3.0493507 -3.0493507 -0.031640915 -0.0015399825 0.021269494 -0.11465226 -3.0493507 0 443800 -3.0493508 -3.0493508 -0.00078170621 0.0041281722 -0.00021545548 -0.0062578353 -3.0493508 0 443900 -3.0493508 -3.0493508 -0.00035096104 0.0014240696 -0.00091140489 -0.0015655478 -3.0493508 0 443948 -3.0493508 -3.0493508 0.00013641767 0.00012371519 -6.6578167e-05 0.00035211599 -3.0493508 0 Loop time of 10.6164 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 = -3.04919886386 -3.04935076898 -3.04935076898 Force two-norm initial, final = 0.0250363 5.30205e-07 Force max component initial, final = 0.0240725 4.82799e-07 Final line search alpha, max atom move = 1 4.82799e-07 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.392 | 10.392 | 10.392 | 0.0 | 97.89 Neigh | 0.004216 | 0.004216 | 0.004216 | 0.0 | 0.04 Comm | 0.058866 | 0.058866 | 0.058866 | 0.0 | 0.55 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 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: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443948 -3.0509378 -3.0509378 -5.870093 1.1864632 -1.2290574 -17.567685 -3.0509378 0 444000 -3.0510799 -3.0510799 -0.53541171 -0.35454311 -1.4174612 0.16576922 -3.0510799 0 444100 -3.0510914 -3.0510914 -0.19892224 0.037292868 0.038623464 -0.67268304 -3.0510914 0 444200 -3.051092 -3.051092 -0.045146458 0.048394727 -0.062908496 -0.1209256 -3.051092 0 444300 -3.051092 -3.051092 -0.014134254 -0.0021882829 -0.052621704 0.012407225 -3.051092 0 444400 -3.0510921 -3.0510921 0.013001111 0.025016856 0.0037484155 0.010238062 -3.0510921 0 444500 -3.0510921 -3.0510921 -0.0019956838 -0.001766546 -0.002636696 -0.0015838094 -3.0510921 0 444600 -3.0510921 -3.0510921 0.00014690794 -3.29796e-05 0.0002256467 0.00024805672 -3.0510921 0 444652 -3.0510921 -3.0510921 -1.6944114e-05 -7.5998879e-05 -4.8440294e-05 7.3606832e-05 -3.0510921 0 Loop time of 13.6448 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 = -3.05093781204 -3.05109207613 -3.05109207613 Force two-norm initial, final = 0.0250402 1.92574e-07 Force max component initial, final = 0.0240759 1.04095e-07 Final line search alpha, max atom move = 0.5 5.20477e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.358 | 13.358 | 13.358 | 0.0 | 97.90 Neigh | 0.0041862 | 0.0041862 | 0.0041862 | 0.0 | 0.03 Comm | 0.075594 | 0.075594 | 0.075594 | 0.0 | 0.55 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.01 Other | | 0.2058 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147118 ave 147118 max 147118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147118 Ave neighs/atom = 1268.26 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 : 444652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444652 -3.0525603 -3.0525603 -5.3659891 0.89050102 -1.0804498 -15.908019 -3.0525603 0 444700 -3.0526783 -3.0526783 0.82543314 0.082553794 -0.035087736 2.4288334 -3.0526783 0 444800 -3.0526874 -3.0526874 0.22584554 -0.16567205 0.55299892 0.29020975 -3.0526874 0 444900 -3.0526886 -3.0526886 0.088235896 0.22331604 -0.11606365 0.1574553 -3.0526886 0 445000 -3.052689 -3.052689 0.064680682 -0.021877231 0.20149505 0.014424232 -3.052689 0 445100 -3.0526891 -3.0526891 0.029016847 0.013759605 0.043262653 0.030028283 -3.0526891 0 445200 -3.0526891 -3.0526891 0.0061338645 0.0019039925 0.0066795513 0.0098180495 -3.0526891 0 445300 -3.0526891 -3.0526891 0.002183645 0.0014741527 0.0036448514 0.001431931 -3.0526891 0 445400 -3.0526891 -3.0526891 3.8017697e-05 6.6666414e-05 8.7438643e-05 -4.0051967e-05 -3.0526891 0 445500 -3.0526891 -3.0526891 4.5425018e-07 3.9464668e-07 -7.4728748e-07 1.7153913e-06 -3.0526891 0 445551 -3.0526891 -3.0526891 1.4316068e-07 2.1416174e-07 -6.8560471e-08 2.8388076e-07 -3.0526891 0 Loop time of 17.3683 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0525603367 -3.05268914398 -3.05268914398 Force two-norm initial, final = 0.0226727 7.91498e-10 Force max component initial, final = 0.021792 3.88908e-10 Final line search alpha, max atom move = 0.5 1.94454e-10 Iterations, force evaluations = 899 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.004 | 17.004 | 17.004 | 0.0 | 97.90 Neigh | 0.004833 | 0.004833 | 0.004833 | 0.0 | 0.03 Comm | 0.095774 | 0.095774 | 0.095774 | 0.0 | 0.55 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.01 Other | | 0.2625 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 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 : 445551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445551 -3.0538255 -3.0538255 -4.1324281 0.43846293 -0.71578651 -12.119961 -3.0538255 0 445600 -3.0538995 -3.0538995 -0.48824908 -1.015473 -0.25829969 -0.19097453 -3.0538995 0 445700 -3.0539029 -3.0539029 0.15391516 -0.19529332 0.29723939 0.35979942 -3.0539029 0 445800 -3.0539032 -3.0539032 0.062056299 0.10055995 0.16354061 -0.077931663 -3.0539032 0 445900 -3.0539033 -3.0539033 -0.047965606 -0.14624798 -0.091391066 0.093742234 -3.0539033 0 446000 -3.0539034 -3.0539034 -0.0029165619 0.0073354702 -0.0071876804 -0.0088974755 -3.0539034 0 446100 -3.0539034 -3.0539034 -0.00058502839 -0.00050970315 -0.00080562869 -0.00043975334 -3.0539034 0 446200 -3.0539034 -3.0539034 -2.20737e-05 -3.7212265e-05 -8.3900087e-05 5.4891252e-05 -3.0539034 0 446258 -3.0539034 -3.0539034 8.5857792e-08 -7.1025499e-08 1.3652487e-07 1.92074e-07 -3.0539034 0 Loop time of 13.4907 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 = -3.05382552838 -3.05390336847 -3.05390336847 Force two-norm initial, final = 0.0172817 2.68544e-08 Force max component initial, final = 0.0165965 5.52104e-09 Final line search alpha, max atom move = 0.5 2.76052e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.205 | 13.205 | 13.205 | 0.0 | 97.88 Neigh | 0.0053952 | 0.0053952 | 0.0053952 | 0.0 | 0.04 Comm | 0.075068 | 0.075068 | 0.075068 | 0.0 | 0.56 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.01 Other | | 0.2043 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147210 ave 147210 max 147210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147210 Ave neighs/atom = 1269.05 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 : 446258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446258 -3.0544722 -3.0544722 -2.0628655 -0.084513647 -0.12783262 -5.9762502 -3.0544722 0 446300 -3.0544972 -3.0544972 0.15874203 0.22344904 0.20217639 0.050600663 -3.0544972 0 446400 -3.0544982 -3.0544982 0.04343302 0.051491069 0.055454126 0.023353864 -3.0544982 0 446500 -3.0544984 -3.0544984 -0.0022620625 0.0028038884 0.004640262 -0.014230338 -3.0544984 0 446600 -3.0544984 -3.0544984 -7.0059702e-05 -0.00031088586 -0.000431209 0.00053191576 -3.0544984 0 446700 -3.0544984 -3.0544984 -0.00052766982 0.00010796052 -0.0021058017 0.00041483175 -3.0544984 0 446800 -3.0544984 -3.0544984 9.937377e-07 9.6531356e-07 1.3427999e-06 6.7309965e-07 -3.0544984 0 446900 -3.0544984 -3.0544984 -1.6186662e-07 2.4687251e-07 -3.7437656e-07 -3.5809581e-07 -3.0544984 0 447000 -3.0544984 -3.0544984 -6.7008274e-09 -2.5983496e-09 -2.2928181e-08 5.4240485e-09 -3.0544984 0 447100 -3.0544984 -3.0544984 -1.5644306e-08 -3.9274938e-09 -7.1461806e-09 -3.5859243e-08 -3.0544984 0 447132 -3.0544984 -3.0544984 1.270026e-08 1.7302042e-08 6.438118e-09 1.4360621e-08 -3.0544984 0 Loop time of 16.9594 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05447223416 -3.05449841213 -3.05449841213 Force two-norm initial, final = 0.00863365 3.23113e-11 Force max component initial, final = 0.00818129 2.36817e-11 Final line search alpha, max atom move = 1 2.36817e-11 Iterations, force evaluations = 874 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.602 | 16.602 | 16.602 | 0.0 | 97.90 Neigh | 0.004241 | 0.004241 | 0.004241 | 0.0 | 0.03 Comm | 0.093653 | 0.093653 | 0.093653 | 0.0 | 0.55 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147238 ave 147238 max 147238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147238 Ave neighs/atom = 1269.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447132 -3.0543347 -3.0543347 0.5677456 -0.63939039 0.61214054 1.7304866 -3.0543347 0 447200 -3.0543454 -3.0543454 -0.034959541 0.13143271 -0.048179451 -0.18813188 -3.0543454 0 447300 -3.0543458 -3.0543458 0.17720167 0.22854908 0.11613321 0.18692271 -3.0543458 0 447400 -3.054346 -3.054346 -0.032922286 -0.17300311 0.0085258154 0.065710441 -3.054346 0 447500 -3.0543461 -3.0543461 0.0026875489 0.0086774452 0.0037464391 -0.0043612376 -3.0543461 0 447600 -3.0543461 -3.0543461 0.0014448222 0.0015646752 0.0019633092 0.00080648215 -3.0543461 0 447700 -3.0543461 -3.0543461 0.00012949501 6.1605912e-05 0.00012330758 0.00020357153 -3.0543461 0 447800 -3.0543461 -3.0543461 2.6994039e-06 1.2975444e-06 -6.7413098e-06 1.3541977e-05 -3.0543461 0 447836 -3.0543461 -3.0543461 3.1604462e-07 1.6129623e-06 5.2833486e-07 -1.1931633e-06 -3.0543461 0 Loop time of 13.5417 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 = -3.05433474397 -3.05434606153 -3.05434606153 Force two-norm initial, final = 0.00326668 3.50156e-09 Force max component initial, final = 0.00236866 2.20795e-09 Final line search alpha, max atom move = 0.5 1.10398e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.262 | 13.262 | 13.262 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074507 | 0.074507 | 0.074507 | 0.0 | 0.55 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.01 Other | | 0.2043 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147238 ave 147238 max 147238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147238 Ave neighs/atom = 1269.29 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 : 447836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447836 -3.0534539 -3.0534539 3.176614 -1.1632556 1.3173685 9.375729 -3.0534539 0 447900 -3.0534968 -3.0534968 -0.49117434 -0.70438333 -0.12944825 -0.63969145 -3.0534968 0 448000 -3.0534987 -3.0534987 0.29791669 0.31638778 0.27772126 0.29964104 -3.0534987 0 448100 -3.0534992 -3.0534992 -0.14087941 -0.094072969 -0.2197847 -0.10878054 -3.0534992 0 448200 -3.0534995 -3.0534995 0.079229928 0.17939477 -0.0074607412 0.065755755 -3.0534995 0 448300 -3.0534996 -3.0534996 0.023088187 -0.0040494877 0.032434036 0.040880014 -3.0534996 0 448400 -3.0534996 -3.0534996 0.0072407208 0.0049436449 -0.00032064332 0.017099161 -3.0534996 0 448500 -3.0534996 -3.0534996 0.00075339275 -0.0019356705 0.0049630157 -0.00076716696 -3.0534996 0 448600 -3.0534996 -3.0534996 0.00012087934 -0.00050602134 -6.791885e-05 0.00093657821 -3.0534996 0 448700 -3.0534996 -3.0534996 8.797028e-05 0.00028974976 2.4538243e-05 -5.037716e-05 -3.0534996 0 448761 -3.0534996 -3.0534996 -1.5761555e-06 2.463456e-05 -3.2615389e-05 3.2523625e-06 -3.0534996 0 Loop time of 17.8913 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05345391897 -3.05349959351 -3.05349959351 Force two-norm initial, final = 0.013625 8.50031e-08 Force max component initial, final = 0.0128338 4.46508e-08 Final line search alpha, max atom move = 0.5 2.23254e-08 Iterations, force evaluations = 925 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.512 | 17.512 | 17.512 | 0.0 | 97.88 Neigh | 0.009804 | 0.009804 | 0.009804 | 0.0 | 0.05 Comm | 0.098626 | 0.098626 | 0.098626 | 0.0 | 0.55 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.01 Other | | 0.2697 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147210 ave 147210 max 147210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147210 Ave neighs/atom = 1269.05 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 : 448761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448761 -3.0520599 -3.0520599 5.1625969 -1.6028371 1.8132437 15.277384 -3.0520599 0 448800 -3.0521489 -3.0521489 0.62836485 0.64495944 0.30867994 0.93145519 -3.0521489 0 448900 -3.0521589 -3.0521589 0.16000685 -0.32716606 0.20803182 0.59915479 -3.0521589 0 449000 -3.052161 -3.052161 0.070877467 0.12510707 0.028161097 0.059364236 -3.052161 0 449100 -3.0521612 -3.0521612 0.030894136 0.033400494 0.098888191 -0.039606276 -3.0521612 0 449200 -3.0521613 -3.0521613 0.014451666 0.0030099173 0.0084324658 0.031912616 -3.0521613 0 449300 -3.0521613 -3.0521613 -0.00035853398 0.00019169401 -7.1050185e-05 -0.0011962458 -3.0521613 0 449400 -3.0521613 -3.0521613 -3.1313743e-05 -7.4136048e-05 -6.0753035e-05 4.0947853e-05 -3.0521613 0 449500 -3.0521613 -3.0521613 8.6485473e-06 1.1022951e-05 2.5336349e-05 -1.0413658e-05 -3.0521613 0 449600 -3.0521613 -3.0521613 2.1673243e-07 -1.1072946e-08 2.5007869e-07 4.1119155e-07 -3.0521613 0 449700 -3.0521613 -3.0521613 5.1093191e-08 6.8386918e-08 1.5619486e-09 8.3330705e-08 -3.0521613 0 449800 -3.0521613 -3.0521613 -1.7257728e-08 -4.4319387e-08 8.7245866e-08 -9.4699664e-08 -3.0521613 0 449895 -3.0521613 -3.0521613 4.1688059e-09 -2.5024791e-08 1.1544231e-08 2.5986977e-08 -3.0521613 0 Loop time of 21.863 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 = -3.05205990861 -3.0521612792 -3.0521612792 Force two-norm initial, final = 0.0219746 5.20038e-11 Force max component initial, final = 0.0209161 3.55761e-11 Final line search alpha, max atom move = 1 3.55761e-11 Iterations, force evaluations = 1134 2261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.397 | 21.397 | 21.397 | 0.0 | 97.87 Neigh | 0.013585 | 0.013585 | 0.013585 | 0.0 | 0.06 Comm | 0.12008 | 0.12008 | 0.12008 | 0.0 | 0.55 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.0013552 | 0.0013552 | 0.0013552 | 0.0 | 0.01 Other | | 0.3311 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15287 ave 15287 max 15287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147122 ave 147122 max 147122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147122 Ave neighs/atom = 1268.29 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 : 449895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449895 -3.0504364 -3.0504364 6.2352947 -1.8912053 2.0356569 18.561432 -3.0504364 0 449900 -3.0505287 -3.0505287 -9.0052208 -7.8940621 -4.3969098 -14.72469 -3.0505287 0 450000 -3.0505778 -3.0505778 -0.018217059 0.0022218386 0.0040143389 -0.060887355 -3.0505778 0 450100 -3.0505779 -3.0505779 -0.0082834997 -0.0052433976 -0.011008799 -0.0085983027 -3.0505779 0 450200 -3.0505779 -3.0505779 -6.4949826e-05 0.00010036648 -0.0005494289 0.00025421294 -3.0505779 0 450300 -3.0505779 -3.0505779 7.9690187e-05 2.4635088e-05 -0.00025641662 0.00047085209 -3.0505779 0 450400 -3.0505779 -3.0505779 -0.00014947086 -0.00032819306 -9.6119463e-06 -0.00011060757 -3.0505779 0 450500 -3.0505779 -3.0505779 -0.00013534999 5.1162211e-06 -0.00014427923 -0.00026688697 -3.0505779 0 450510 -3.0505779 -3.0505779 0.00016650455 0.0001087249 0.00029116193 9.9626801e-05 -3.0505779 0 Loop time of 11.828 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 = -3.05043641414 -3.05057793911 -3.05057793911 Force two-norm initial, final = 0.0266342 4.6082e-07 Force max component initial, final = 0.0254202 3.98874e-07 Final line search alpha, max atom move = 1 3.98874e-07 Iterations, force evaluations = 615 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.57 | 11.57 | 11.57 | 0.0 | 97.82 Neigh | 0.014203 | 0.014203 | 0.014203 | 0.0 | 0.12 Comm | 0.065474 | 0.065474 | 0.065474 | 0.0 | 0.55 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.01 Other | | 0.1771 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147066 ave 147066 max 147066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147066 Ave neighs/atom = 1267.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450510 -3.0488057 -3.0488057 6.4702366 -2.015425 2.0138195 19.412315 -3.0488057 0 450600 -3.0489541 -3.0489541 -0.52084089 -0.28747838 -0.80732324 -0.46772103 -3.0489541 0 450700 -3.0489565 -3.0489565 0.039924389 0.095344741 -0.079229746 0.10365817 -3.0489565 0 450800 -3.0489566 -3.0489566 0.040162891 0.051533697 0.11199184 -0.043036861 -3.0489566 0 450900 -3.0489567 -3.0489567 0.023427861 -0.0022038333 0.021101786 0.051385629 -3.0489567 0 451000 -3.0489567 -3.0489567 0.0047428463 0.0011076898 0.0036500443 0.0094708048 -3.0489567 0 451100 -3.0489567 -3.0489567 0.0073978244 0.0068557358 0.0037713193 0.011566418 -3.0489567 0 451200 -3.0489567 -3.0489567 0.00090054462 0.00098567575 0.00088967463 0.00082628348 -3.0489567 0 451300 -3.0489567 -3.0489567 -0.00091633992 -0.00077755564 -0.001180905 -0.00079055912 -3.0489567 0 451400 -3.0489567 -3.0489567 0.00012574187 0.00024980519 0.00015533984 -2.7919425e-05 -3.0489567 0 451500 -3.0489567 -3.0489567 -1.5911441e-05 -1.9341453e-05 -0.00021322004 0.00018482717 -3.0489567 0 451515 -3.0489567 -3.0489567 -2.8076909e-06 6.5296509e-06 -5.8211066e-05 4.3258342e-05 -3.0489567 0 Loop time of 19.4716 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04880570145 -3.04895668053 -3.04895668053 Force two-norm initial, final = 0.0278319 1.06426e-07 Force max component initial, final = 0.0265957 7.97786e-08 Final line search alpha, max atom move = 1 7.97786e-08 Iterations, force evaluations = 1005 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.052 | 19.052 | 19.052 | 0.0 | 97.85 Neigh | 0.015542 | 0.015542 | 0.015542 | 0.0 | 0.08 Comm | 0.10841 | 0.10841 | 0.10841 | 0.0 | 0.56 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.01 Other | | 0.2938 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147062 ave 147062 max 147062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147062 Ave neighs/atom = 1267.78 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 : 451515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451515 -3.0472998 -3.0472998 6.1268929 -1.964505 1.8456162 18.499568 -3.0472998 0 451600 -3.047434 -3.047434 0.35582455 0.4628387 0.60058585 0.0040491127 -3.047434 0 451700 -3.0474352 -3.0474352 0.097753756 0.069342331 0.25790143 -0.033982492 -3.0474352 0 451800 -3.0474355 -3.0474355 0.0058208795 -0.013719934 -0.0060613939 0.037243967 -3.0474355 0 451900 -3.0474357 -3.0474357 -0.077493872 -0.093868619 -0.11698097 -0.021632033 -3.0474357 0 452000 -3.0474357 -3.0474357 -0.0031054964 -0.00081395585 -0.002595292 -0.0059072413 -3.0474357 0 452100 -3.0474357 -3.0474357 -0.00015133798 -4.7388468e-07 -8.720715e-06 -0.00044481934 -3.0474357 0 452200 -3.0474357 -3.0474357 -2.7557024e-05 -1.8220218e-05 -2.3194852e-05 -4.1256004e-05 -3.0474357 0 452222 -3.0474357 -3.0474357 -9.8135778e-09 -6.2658635e-07 7.8544396e-07 -1.8829834e-07 -3.0474357 0 Loop time of 13.7322 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 = -3.04729979888 -3.04743568946 -3.04743568946 Force two-norm initial, final = 0.0265124 1.00901e-08 Force max component initial, final = 0.0253555 2.50371e-09 Final line search alpha, max atom move = 0.5 1.25186e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.433 | 13.433 | 13.433 | 0.0 | 97.82 Neigh | 0.014573 | 0.014573 | 0.014573 | 0.0 | 0.11 Comm | 0.075853 | 0.075853 | 0.075853 | 0.0 | 0.55 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.01 Other | | 0.2073 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146962 ave 146962 max 146962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146962 Ave neighs/atom = 1266.91 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 : 452222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452222 -3.0459865 -3.0459865 5.4154127 -1.8286396 1.5900039 16.484874 -3.0459865 0 452300 -3.0460923 -3.0460923 0.38104416 -0.3900446 1.2849168 0.24826033 -3.0460923 0 452400 -3.0460944 -3.0460944 0.0094781949 0.016183049 0.015228238 -0.0029767021 -3.0460944 0 452500 -3.0460945 -3.0460945 0.0046129371 0.0031727042 0.0057776454 0.0048884616 -3.0460945 0 452600 -3.0460945 -3.0460945 -0.00030630578 -0.00068491575 8.3850356e-05 -0.00031785195 -3.0460945 0 452700 -3.0460945 -3.0460945 -6.8793943e-05 -8.1562642e-05 -5.6724273e-05 -6.8094913e-05 -3.0460945 0 452800 -3.0460945 -3.0460945 -6.1939157e-07 1.0969199e-07 -1.3464883e-06 -6.2137843e-07 -3.0460945 0 452846 -3.0460945 -3.0460945 -7.3232636e-09 -2.671137e-09 -1.2395747e-08 -6.9029068e-09 -3.0460945 0 Loop time of 12.193 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0459864582 -3.04609448177 -3.04609448177 Force two-norm initial, final = 0.0236255 4.10719e-11 Force max component initial, final = 0.0226031 1.70017e-11 Final line search alpha, max atom move = 1 1.70017e-11 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.925 | 11.925 | 11.925 | 0.0 | 97.80 Neigh | 0.016711 | 0.016711 | 0.016711 | 0.0 | 0.14 Comm | 0.067207 | 0.067207 | 0.067207 | 0.0 | 0.55 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.01 Other | | 0.183 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146878 ave 146878 max 146878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146878 Ave neighs/atom = 1266.19 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 : 452846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452846 -3.0448953 -3.0448953 4.5330776 -1.5852432 1.3082973 13.876179 -3.0448953 0 452900 -3.0449706 -3.0449706 -0.10333935 -1.3367018 0.19593844 0.83074535 -3.0449706 0 453000 -3.0449725 -3.0449725 -0.054603431 -0.029233437 -0.07889875 -0.055678107 -3.0449725 0 453100 -3.0449726 -3.0449726 -0.015992632 -0.032079361 0.02001629 -0.035914826 -3.0449726 0 453200 -3.0449726 -3.0449726 -0.0037365869 -0.0028485628 -0.0037762516 -0.0045849463 -3.0449726 0 453300 -3.0449726 -3.0449726 -0.0028107066 -3.0225719e-05 -0.011396181 0.0029942871 -3.0449726 0 453400 -3.0449726 -3.0449726 -8.9991144e-06 -0.0056071989 0.00255839 0.0030218115 -3.0449726 0 453500 -3.0449726 -3.0449726 -0.00044741521 -0.0021880515 0.0015645581 -0.00071875232 -3.0449726 0 453550 -3.0449726 -3.0449726 -3.4266892e-05 8.1433237e-05 -0.0001421579 -4.2076014e-05 -3.0449726 0 Loop time of 13.6631 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 = -3.04489533659 -3.04497259946 -3.04497259946 Force two-norm initial, final = 0.0198885 4.64609e-07 Force max component initial, final = 0.0190331 1.95043e-07 Final line search alpha, max atom move = 0.5 9.75217e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.368 | 13.368 | 13.368 | 0.0 | 97.84 Neigh | 0.011471 | 0.011471 | 0.011471 | 0.0 | 0.08 Comm | 0.075556 | 0.075556 | 0.075556 | 0.0 | 0.55 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.01 Other | | 0.2068 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146762 ave 146762 max 146762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146762 Ave neighs/atom = 1265.19 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 : 453550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453550 -3.0440374 -3.0440374 3.5627036 -1.2889056 1.0089131 10.968103 -3.0440374 0 453600 -3.0440832 -3.0440832 -0.25753164 -0.14503763 -1.9277018 1.3001445 -3.0440832 0 453700 -3.0440862 -3.0440862 0.17966336 0.26564333 0.26860604 0.0047407121 -3.0440862 0 453800 -3.0440865 -3.0440865 0.046499114 0.013553029 -0.028327771 0.15427208 -3.0440865 0 453900 -3.0440866 -3.0440866 0.034126262 0.035339333 0.041845378 0.025194076 -3.0440866 0 454000 -3.0440866 -3.0440866 0.019811835 0.025028342 0.00095992121 0.033447242 -3.0440866 0 454100 -3.0440866 -3.0440866 -0.00084220052 0.00032866757 -0.0044620487 0.0016067795 -3.0440866 0 454200 -3.0440866 -3.0440866 -0.0010664624 -0.0013263663 -0.00070325851 -0.0011697622 -3.0440866 0 454254 -3.0440866 -3.0440866 -3.9129897e-05 -0.00011458911 8.4384647e-05 -8.7185229e-05 -3.0440866 0 Loop time of 13.8731 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 = -3.04403737706 -3.04408659917 -3.04408659917 Force two-norm initial, final = 0.0157259 2.86777e-07 Force max component initial, final = 0.015049 1.57269e-07 Final line search alpha, max atom move = 0.5 7.86344e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.575 | 13.575 | 13.575 | 0.0 | 97.85 Neigh | 0.009891 | 0.009891 | 0.009891 | 0.0 | 0.07 Comm | 0.076626 | 0.076626 | 0.076626 | 0.0 | 0.55 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.01 Other | | 0.2099 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146774 ave 146774 max 146774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146774 Ave neighs/atom = 1265.29 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 : 454254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454254 -3.0434143 -3.0434143 2.5762609 -0.96183162 0.71792549 7.9726888 -3.0434143 0 454300 -3.0434404 -3.0434404 0.021224108 0.15671593 0.10019698 -0.19324058 -3.0434404 0 454400 -3.0434411 -3.0434411 0.10315812 0.017255108 0.12706499 0.16515427 -3.0434411 0 454500 -3.0434412 -3.0434412 0.00036346497 -0.0034499582 -0.0012894069 0.0058297599 -3.0434412 0 454600 -3.0434412 -3.0434412 -0.0047073941 -0.0027272001 -0.0096770895 -0.0017178926 -3.0434412 0 454700 -3.0434412 -3.0434412 0.0001861794 0.00023210808 0.00035379438 -2.7364255e-05 -3.0434412 0 454775 -3.0434412 -3.0434412 1.3642465e-05 4.5016085e-05 3.2822777e-05 -3.6911468e-05 -3.0434412 0 Loop time of 9.80889 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04341431487 -3.04344118915 -3.04344118915 Force two-norm initial, final = 0.0114397 9.96233e-08 Force max component initial, final = 0.0109418 6.17936e-08 Final line search alpha, max atom move = 1 6.17936e-08 Iterations, force evaluations = 521 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5953 | 9.5953 | 9.5953 | 0.0 | 97.82 Neigh | 0.0085011 | 0.0085011 | 0.0085011 | 0.0 | 0.09 Comm | 0.054703 | 0.054703 | 0.054703 | 0.0 | 0.56 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.01 Other | | 0.1496 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146764 ave 146764 max 146764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146764 Ave neighs/atom = 1265.21 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 : 454775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454775 -3.0430246 -3.0430246 1.6153604 -0.5997877 0.45366714 4.9922017 -3.0430246 0 454800 -3.043035 -3.043035 0.23318498 0.094567541 -0.5859229 1.1909103 -3.043035 0 454900 -3.0430359 -3.0430359 -0.019377027 -0.0093398204 -0.00040103507 -0.048390226 -3.0430359 0 455000 -3.0430359 -3.0430359 -0.0031144817 -0.0018701553 -0.0053776991 -0.0020955909 -3.0430359 0 455100 -3.0430359 -3.0430359 2.8428046e-05 -5.6752053e-05 3.6324992e-05 0.0001057112 -3.0430359 0 455200 -3.0430359 -3.0430359 0.00029085101 0.00022639325 0.00024097103 0.00040518874 -3.0430359 0 455300 -3.0430359 -3.0430359 -3.7281093e-05 -3.7744875e-05 -3.6350704e-05 -3.7747702e-05 -3.0430359 0 455400 -3.0430359 -3.0430359 1.1012486e-05 1.3940348e-05 1.2222468e-05 6.8746428e-06 -3.0430359 0 455481 -3.0430359 -3.0430359 2.8467282e-10 1.9766785e-08 -1.4887468e-08 -4.0252984e-09 -3.0430359 0 Loop time of 13.7015 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 = -3.04302456576 -3.0430358931 -3.0430358931 Force two-norm initial, final = 0.00717657 3.37744e-10 Force max component initial, final = 0.00685264 6.97973e-11 Final line search alpha, max atom move = 0.5 3.48986e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.418 | 13.418 | 13.418 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075022 | 0.075022 | 0.075022 | 0.0 | 0.55 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.01 Other | | 0.2071 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146873 ave 146873 max 146873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146873 Ave neighs/atom = 1266.15 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 : 455481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455481 -3.0428664 -3.0428664 0.67183424 -0.22943311 0.18341453 2.0615213 -3.0428664 0 455500 -3.0428689 -3.0428689 0.71258619 0.59498498 0.96367395 0.57909964 -3.0428689 0 455600 -3.0428692 -3.0428692 -0.029631199 -0.094230711 -0.014799624 0.020136736 -3.0428692 0 455700 -3.0428693 -3.0428693 -0.00097128983 -0.0034363171 -6.2873369e-05 0.00058532095 -3.0428693 0 455800 -3.0428693 -3.0428693 -6.1999296e-05 -0.00024674938 3.4792522e-05 2.595897e-05 -3.0428693 0 455835 -3.0428693 -3.0428693 1.0044361e-06 1.7910295e-05 -1.0689685e-06 -1.3828018e-05 -3.0428693 0 Loop time of 6.80282 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 = -3.04286640071 -3.04286925285 -3.04286925285 Force two-norm initial, final = 0.00300525 3.51495e-08 Force max component initial, final = 0.00283012 2.45892e-08 Final line search alpha, max atom move = 0.5 1.22946e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6623 | 6.6623 | 6.6623 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037327 | 0.037327 | 0.037327 | 0.0 | 0.55 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.01 Other | | 0.1027 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146826 ave 146826 max 146826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146826 Ave neighs/atom = 1265.74 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 : 455835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455835 -3.0429387 -3.0429387 -0.25219271 0.12296791 -0.063766199 -0.81577983 -3.0429387 0 455900 -3.0429401 -3.0429401 -0.030380475 0.0074758326 -0.016417823 -0.082199433 -3.0429401 0 456000 -3.0429401 -3.0429401 -0.05546444 -0.060990566 -0.073251944 -0.03215081 -3.0429401 0 456100 -3.0429401 -3.0429401 -0.015764501 -0.012840689 0.0043758753 -0.038828689 -3.0429401 0 456200 -3.0429401 -3.0429401 0.0017650628 0.0018891256 0.0014778668 0.0019281961 -3.0429401 0 456300 -3.0429401 -3.0429401 -0.0021692135 -0.005517221 -4.4677192e-05 -0.00094574225 -3.0429401 0 456400 -3.0429401 -3.0429401 0.0011749246 0.0025194379 -3.8721977e-05 0.0010440581 -3.0429401 0 456500 -3.0429401 -3.0429401 -0.00087518952 -0.0014655498 -0.00048824866 -0.00067177007 -3.0429401 0 456541 -3.0429401 -3.0429401 -1.5544627e-06 -7.8384515e-07 -4.83736e-06 9.5781716e-07 -3.0429401 0 Loop time of 13.7938 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 = -3.04293873292 -3.04294012785 -3.04294012785 Force two-norm initial, final = 0.00130229 2.34203e-07 Force max component initial, final = 0.00111998 5.86873e-08 Final line search alpha, max atom move = 0.5 2.93436e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.507 | 13.507 | 13.507 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076222 | 0.076222 | 0.076222 | 0.0 | 0.55 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.01 Other | | 0.2099 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146777 ave 146777 max 146777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146777 Ave neighs/atom = 1265.32 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 : 456541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456541 -3.0432421 -3.0432421 -1.1721929 0.45035499 -0.32554859 -3.6413851 -3.0432421 0 456600 -3.0432486 -3.0432486 0.17755034 0.33903794 -0.0050636583 0.19867675 -3.0432486 0 456700 -3.0432489 -3.0432489 0.0049930457 -0.0011087673 0.0049547528 0.011133152 -3.0432489 0 456800 -3.0432489 -3.0432489 0.0017667185 0.0022418435 -0.00035743975 0.0034157517 -3.0432489 0 456900 -3.0432489 -3.0432489 3.4358788e-08 -3.1911305e-05 7.8975401e-05 -4.6961019e-05 -3.0432489 0 456901 -3.0432489 -3.0432489 3.4358788e-08 -3.1911305e-05 7.8975401e-05 -4.6961019e-05 -3.0432489 0 Loop time of 7.09236 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 = -3.04324212428 -3.04324894843 -3.04324894843 Force two-norm initial, final = 0.00524582 1.53631e-07 Force max component initial, final = 0.00499916 1.08414e-07 Final line search alpha, max atom move = 0.5 5.42071e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9462 | 6.9462 | 6.9462 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038629 | 0.038629 | 0.038629 | 0.0 | 0.54 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.01 Other | | 0.107 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146753 ave 146753 max 146753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146753 Ave neighs/atom = 1265.11 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 : 456901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456901 -3.0437784 -3.0437784 -2.046532 0.76434956 -0.55694165 -6.3470038 -3.0437784 0 457000 -3.0437971 -3.0437971 -0.0029470065 -0.049582183 0.051730145 -0.010988981 -3.0437971 0 457100 -3.0437972 -3.0437972 0.033920781 0.10934622 -0.034430392 0.026846512 -3.0437972 0 457200 -3.0437973 -3.0437973 -0.0011219698 0.0035526063 0.0050096415 -0.011928157 -3.0437973 0 457300 -3.0437973 -3.0437973 -0.00050894511 -0.003342067 0.00036681866 0.001448413 -3.0437973 0 457400 -3.0437973 -3.0437973 -0.00054781996 -0.0011595125 6.7150784e-05 -0.00055109822 -3.0437973 0 457500 -3.0437973 -3.0437973 -0.00039410716 -0.00061593508 -0.00028384249 -0.00028254391 -3.0437973 0 457600 -3.0437973 -3.0437973 -0.000110904 -0.00062923799 0.00036181719 -6.5291206e-05 -3.0437973 0 457700 -3.0437973 -3.0437973 7.2074074e-05 9.3364472e-05 6.7756277e-05 5.5101472e-05 -3.0437973 0 457780 -3.0437973 -3.0437973 -4.528813e-08 -3.0732486e-09 -3.2169941e-08 -1.006212e-07 -3.0437973 0 Loop time of 16.7291 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04377841629 -3.04379726 -3.04379726 Force two-norm initial, final = 0.0091055 1.94506e-10 Force max component initial, final = 0.00871284 1.38128e-10 Final line search alpha, max atom move = 0.5 6.90641e-11 Iterations, force evaluations = 879 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.376 | 16.376 | 16.376 | 0.0 | 97.89 Neigh | 0.005003 | 0.005003 | 0.005003 | 0.0 | 0.03 Comm | 0.093005 | 0.093005 | 0.093005 | 0.0 | 0.56 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.01 Other | | 0.2543 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146914 ave 146914 max 146914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146914 Ave neighs/atom = 1266.5 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 : 457780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457780 -3.0445492 -3.0445492 -2.9064981 1.0474018 -0.80896919 -8.9579271 -3.0445492 0 457800 -3.044583 -3.044583 0.34338961 0.45752989 0.41584147 0.15679747 -3.044583 0 457900 -3.0445862 -3.0445862 -0.15109378 -0.094868612 -0.19779935 -0.16061339 -3.0445862 0 458000 -3.0445862 -3.0445862 0.02284001 0.010661478 0.040365007 0.017493546 -3.0445862 0 458100 -3.0445863 -3.0445863 -0.006902416 -0.0038099153 -0.0079472003 -0.0089501324 -3.0445863 0 458200 -3.0445863 -3.0445863 0.00025916272 0.00027487838 0.00029192365 0.00021068613 -3.0445863 0 458300 -3.0445863 -3.0445863 0.00019668912 0.00026301381 0.00015569937 0.00017135418 -3.0445863 0 458373 -3.0445863 -3.0445863 -1.9776491e-07 -1.8284993e-07 -2.8101052e-06 2.3996604e-06 -3.0445863 0 Loop time of 11.3608 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04454919903 -3.04458625391 -3.04458625391 Force two-norm initial, final = 0.012837 7.4824e-09 Force max component initial, final = 0.012295 3.85617e-09 Final line search alpha, max atom move = 1 3.85617e-09 Iterations, force evaluations = 593 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.119 | 11.119 | 11.119 | 0.0 | 97.88 Neigh | 0.004452 | 0.004452 | 0.004452 | 0.0 | 0.04 Comm | 0.063177 | 0.063177 | 0.063177 | 0.0 | 0.56 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.01 Other | | 0.1728 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146950 ave 146950 max 146950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146950 Ave neighs/atom = 1266.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458373 -3.0455536 -3.0455536 -3.7052034 1.2919946 -1.0439091 -11.363696 -3.0455536 0 458400 -3.0456087 -3.0456087 -0.52481319 -0.65436559 -0.29381215 -0.62626182 -3.0456087 0 458500 -3.0456135 -3.0456135 0.2897816 0.079208744 0.45179242 0.33834365 -3.0456135 0 458600 -3.0456139 -3.0456139 -0.025528367 0.039731298 -0.030785403 -0.085530996 -3.0456139 0 458700 -3.045614 -3.045614 0.0067981788 0.019601402 -0.019008118 0.019801252 -3.045614 0 458800 -3.045614 -3.045614 0.053821532 0.021684859 0.078922892 0.060856846 -3.045614 0 458900 -3.045614 -3.045614 0.0043158251 -0.0010447301 0.0089788935 0.005013312 -3.045614 0 459000 -3.045614 -3.045614 0.00038163693 -0.00023218845 0.0013470218 3.0077443e-05 -3.045614 0 459026 -3.045614 -3.045614 0.00011632456 0.00032417881 -9.2517221e-05 0.00011731211 -3.045614 0 Loop time of 12.5081 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 = -3.04555356125 -3.04561398884 -3.04561398884 Force two-norm initial, final = 0.0162799 8.11488e-07 Force max component initial, final = 0.0155935 4.44697e-07 Final line search alpha, max atom move = 1 4.44697e-07 Iterations, force evaluations = 653 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.244 | 12.244 | 12.244 | 0.0 | 97.89 Neigh | 0.0049601 | 0.0049601 | 0.0049601 | 0.0 | 0.04 Comm | 0.069335 | 0.069335 | 0.069335 | 0.0 | 0.55 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.01 Other | | 0.1892 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147030 ave 147030 max 147030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147030 Ave neighs/atom = 1267.5 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 : 459026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459026 -3.0467826 -3.0467826 -4.432393 1.4987643 -1.2654098 -13.530533 -3.0467826 0 459100 -3.0468675 -3.0468675 0.14051848 0.29512274 -0.82242476 0.94885747 -3.0468675 0 459200 -3.0468695 -3.0468695 0.052790031 -0.011048894 0.12266308 0.046755903 -3.0468695 0 459300 -3.0468695 -3.0468695 0.005715589 0.011477486 -0.0050619352 0.010731216 -3.0468695 0 459400 -3.0468696 -3.0468696 0.0043182205 0.0015067823 0.002284842 0.0091630373 -3.0468696 0 459500 -3.0468696 -3.0468696 0.00040358584 -0.00011168992 -0.00052852194 0.0018509694 -3.0468696 0 459600 -3.0468696 -3.0468696 9.0015083e-07 1.4039086e-07 3.5817416e-07 2.2018875e-06 -3.0468696 0 459700 -3.0468696 -3.0468696 4.4517922e-07 -7.0493851e-07 -2.3223061e-07 2.2727068e-06 -3.0468696 0 459800 -3.0468696 -3.0468696 -1.4084109e-08 -1.1409189e-08 -4.9115903e-09 -2.5931547e-08 -3.0468696 0 459900 -3.0468696 -3.0468696 -2.9469443e-09 -3.7408522e-09 -3.3941777e-09 -1.705803e-09 -3.0468696 0 460000 -3.0468696 -3.0468696 -1.5426054e-10 -2.3729602e-10 -1.5034732e-10 -7.513829e-11 -3.0468696 0 460017 -3.0468696 -3.0468696 -1.9804378e-11 9.7300881e-11 4.7810852e-11 -2.0452487e-10 -3.0468696 0 Loop time of 18.9866 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04678255081 -3.04686955429 -3.04686955429 Force two-norm initial, final = 0.0193814 7.79604e-13 Force max component initial, final = 0.0185615 2.80578e-13 Final line search alpha, max atom move = 1 2.80578e-13 Iterations, force evaluations = 991 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.586 | 18.586 | 18.586 | 0.0 | 97.89 Neigh | 0.0050361 | 0.0050361 | 0.0050361 | 0.0 | 0.03 Comm | 0.10504 | 0.10504 | 0.10504 | 0.0 | 0.55 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.01 Other | | 0.2888 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147110 ave 147110 max 147110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147110 Ave neighs/atom = 1268.19 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 : 460017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460017 -3.0482114 -3.0482114 -5.076964 1.6083271 -1.4975734 -15.341646 -3.0482114 0 460100 -3.0483193 -3.0483193 -0.25280022 0.2665328 -0.90780576 -0.1171277 -3.0483193 0 460200 -3.048324 -3.048324 -0.1244425 0.097329073 -0.37908561 -0.091570982 -3.048324 0 460300 -3.0483245 -3.0483245 0.06515729 0.08375663 0.0068162472 0.10489899 -3.0483245 0 460400 -3.0483245 -3.0483245 -0.01302982 -0.031605268 -0.029564189 0.022079996 -3.0483245 0 460500 -3.0483246 -3.0483246 -0.0031982776 -0.0031884221 -0.0028545037 -0.003551907 -3.0483246 0 460600 -3.0483246 -3.0483246 -1.9845498e-05 5.0639079e-06 1.3294275e-05 -7.7894676e-05 -3.0483246 0 460700 -3.0483246 -3.0483246 1.7544327e-05 2.9421252e-05 2.8692471e-05 -5.480743e-06 -3.0483246 0 460736 -3.0483246 -3.0483246 1.8838938e-06 3.2740517e-06 3.811739e-06 -1.4341094e-06 -3.0483246 0 Loop time of 13.6888 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 = -3.04821143268 -3.04832455517 -3.04832455517 Force two-norm initial, final = 0.021968 8.66511e-09 Force max component initial, final = 0.0210388 5.2255e-09 Final line search alpha, max atom move = 1 5.2255e-09 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.396 | 13.396 | 13.396 | 0.0 | 97.86 Neigh | 0.0092587 | 0.0092587 | 0.0092587 | 0.0 | 0.07 Comm | 0.075821 | 0.075821 | 0.075821 | 0.0 | 0.55 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.01 Other | | 0.2069 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146994 ave 146994 max 146994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146994 Ave neighs/atom = 1267.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460736 -3.0497865 -3.0497865 -5.4422807 1.6785773 -1.629665 -16.375754 -3.0497865 0 460800 -3.0499103 -3.0499103 -0.34291991 -0.97122532 0.62129769 -0.6788321 -3.0499103 0 460900 -3.0499176 -3.0499176 0.30082024 0.1456137 0.52709562 0.22975141 -3.0499176 0 461000 -3.0499181 -3.0499181 -0.029172872 -0.011554888 -0.073093074 -0.0028706552 -3.0499181 0 461100 -3.0499181 -3.0499181 -0.092330619 -0.099561542 -0.081405763 -0.096024551 -3.0499181 0 461200 -3.0499182 -3.0499182 0.0012311577 0.0048540655 0.003036917 -0.0041975093 -3.0499182 0 461300 -3.0499182 -3.0499182 0.00010531112 -0.00013341639 -0.00016192306 0.0006112728 -3.0499182 0 461400 -3.0499182 -3.0499182 -1.8144429e-05 -1.8690535e-05 -1.8996324e-05 -1.6746429e-05 -3.0499182 0 461440 -3.0499182 -3.0499182 -1.801993e-07 -3.1294767e-07 -4.2972146e-07 2.0207123e-07 -3.0499182 0 Loop time of 13.6281 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 = -3.04978654911 -3.04991817075 -3.04991817075 Force two-norm initial, final = 0.0234555 2.9933e-09 Force max component initial, final = 0.0224483 5.90329e-10 Final line search alpha, max atom move = 0.5 2.95165e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.334 | 13.334 | 13.334 | 0.0 | 97.84 Neigh | 0.011513 | 0.011513 | 0.011513 | 0.0 | 0.08 Comm | 0.075301 | 0.075301 | 0.075301 | 0.0 | 0.55 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.01 Other | | 0.2065 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147099 ave 147099 max 147099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147099 Ave neighs/atom = 1268.09 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 : 461440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461440 -3.051405 -3.051405 -5.4737675 1.6345851 -1.7115608 -16.344327 -3.051405 0 461500 -3.0515297 -3.0515297 -1.2494407 -1.4306924 -1.3673957 -0.95023382 -3.0515297 0 461600 -3.0515377 -3.0515377 -0.016345874 0.16819953 -0.17095109 -0.046286064 -3.0515377 0 461700 -3.0515381 -3.0515381 0.01751927 -0.0098686888 0.059796715 0.0026297831 -3.0515381 0 461800 -3.0515381 -3.0515381 0.0016072641 0.0021616751 0.0080438775 -0.0053837604 -3.0515381 0 461900 -3.0515381 -3.0515381 0.014484204 0.043727915 0.010261854 -0.010537156 -3.0515381 0 462000 -3.0515382 -3.0515382 0.0025259679 0.0042892836 0.0034815278 -0.00019290783 -3.0515382 0 462100 -3.0515382 -3.0515382 0.00336097 0.0029104474 0.0040953926 0.00307707 -3.0515382 0 462200 -3.0515382 -3.0515382 -6.5454603e-05 -0.0007255819 0.0003737378 0.00015548029 -3.0515382 0 462300 -3.0515382 -3.0515382 -6.442636e-06 7.3549077e-05 -0.00011739428 2.4517299e-05 -3.0515382 0 462400 -3.0515382 -3.0515382 4.7056805e-06 6.3759366e-06 5.4405345e-06 2.3005704e-06 -3.0515382 0 462500 -3.0515382 -3.0515382 1.7212461e-10 -1.279581e-09 4.917623e-09 -3.1216681e-09 -3.0515382 0 462501 -3.0515382 -3.0515382 1.7212461e-10 -1.279581e-09 4.917623e-09 -3.1216681e-09 -3.0515382 0 Loop time of 20.5202 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 = -3.05140497927 -3.05153815147 -3.05153815147 Force two-norm initial, final = 0.0234238 9.95172e-12 Force max component initial, final = 0.0223961 6.73628e-12 Final line search alpha, max atom move = 0.5 3.36814e-12 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.092 | 20.092 | 20.092 | 0.0 | 97.91 Neigh | 0.0051682 | 0.0051682 | 0.0051682 | 0.0 | 0.03 Comm | 0.11298 | 0.11298 | 0.11298 | 0.0 | 0.55 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.01 Other | | 0.3088 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147075 ave 147075 max 147075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147075 Ave neighs/atom = 1267.89 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 : 462501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462501 -3.0528955 -3.0528955 -4.9506216 1.478614 -1.6559294 -14.674549 -3.0528955 0 462600 -3.0530032 -3.0530032 -0.3113131 -0.53374133 -0.58322958 0.18303162 -3.0530032 0 462700 -3.0530045 -3.0530045 0.008046023 -0.18944733 0.044919147 0.16866625 -3.0530045 0 462800 -3.0530046 -3.0530046 0.021927606 0.016984338 0.038208306 0.010590174 -3.0530046 0 462900 -3.0530046 -3.0530046 0.00065228684 0.0006049174 0.00035296927 0.00099897384 -3.0530046 0 463000 -3.0530046 -3.0530046 0.00023785584 6.8070402e-05 0.00067612602 -3.0628904e-05 -3.0530046 0 463100 -3.0530046 -3.0530046 -3.4521077e-06 -8.3477407e-06 1.1407302e-05 -1.3415884e-05 -3.0530046 0 463200 -3.0530046 -3.0530046 -1.5350143e-07 -4.6645846e-08 -2.968714e-08 -3.8417131e-07 -3.0530046 0 463217 -3.0530046 -3.0530046 7.2276078e-09 -3.8502646e-09 1.7280562e-08 8.2525258e-09 -3.0530046 0 Loop time of 13.7376 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 = -3.05289546147 -3.05300463182 -3.05300463182 Force two-norm initial, final = 0.0210618 3.40669e-11 Force max component initial, final = 0.0201001 2.36632e-11 Final line search alpha, max atom move = 0.5 1.18316e-11 Iterations, force evaluations = 716 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.45 | 13.45 | 13.45 | 0.0 | 97.90 Neigh | 0.00492 | 0.00492 | 0.00492 | 0.0 | 0.04 Comm | 0.075535 | 0.075535 | 0.075535 | 0.0 | 0.55 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.01 Other | | 0.2065 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147138 ave 147138 max 147138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147138 Ave neighs/atom = 1268.43 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463217 -3.0540171 -3.0540171 -3.6544506 1.1963657 -1.3684342 -10.791283 -3.0540171 0 463300 -3.0540768 -3.0540768 -0.053432243 -0.031355357 -0.62899641 0.50005503 -3.0540768 0 463400 -3.0540792 -3.0540792 0.19597483 0.40065654 -0.083505872 0.27077383 -3.0540792 0 463500 -3.0540795 -3.0540795 0.058673294 0.13961819 -0.0013250448 0.037726741 -3.0540795 0 463600 -3.0540796 -3.0540796 0.00374563 -0.0082869161 -0.0057817463 0.025305552 -3.0540796 0 463700 -3.0540796 -3.0540796 -0.033820955 -0.037944633 -0.04178867 -0.021729561 -3.0540796 0 463800 -3.0540796 -3.0540796 -0.000387557 0.00014184443 6.8244497e-05 -0.0013727599 -3.0540796 0 463900 -3.0540796 -3.0540796 6.1754764e-05 7.6437899e-05 8.2573599e-05 2.6252792e-05 -3.0540796 0 464000 -3.0540796 -3.0540796 3.0572893e-05 2.6348015e-05 -3.2258379e-05 9.7629044e-05 -3.0540796 0 464100 -3.0540796 -3.0540796 3.3077005e-06 -4.4745878e-05 4.2994688e-06 5.0369511e-05 -3.0540796 0 464200 -3.0540796 -3.0540796 -2.7209356e-06 -2.0142986e-06 -1.1626771e-05 5.4782632e-06 -3.0540796 0 464278 -3.0540796 -3.0540796 3.863789e-09 2.8151023e-07 -1.5578425e-07 -1.1413461e-07 -3.0540796 0 Loop time of 20.713 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 = -3.05401706354 -3.05407961618 -3.05407961618 Force two-norm initial, final = 0.0155641 9.55717e-10 Force max component initial, final = 0.014776 3.85314e-10 Final line search alpha, max atom move = 0.5 1.92657e-10 Iterations, force evaluations = 1061 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.281 | 20.281 | 20.281 | 0.0 | 97.91 Neigh | 0.0048931 | 0.0048931 | 0.0048931 | 0.0 | 0.02 Comm | 0.11385 | 0.11385 | 0.11385 | 0.0 | 0.55 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.01 Other | | 0.3122 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147098 ave 147098 max 147098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147098 Ave neighs/atom = 1268.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464278 -3.0545105 -3.0545105 -1.5472442 0.78031178 -0.84684015 -4.5752043 -3.0545105 0 464300 -3.0545273 -3.0545273 -0.13102382 -0.20549474 -0.12509646 -0.062480262 -3.0545273 0 464400 -3.0545289 -3.0545289 -0.069112593 -0.025008753 -0.10981735 -0.07251168 -3.0545289 0 464500 -3.0545294 -3.0545294 -0.036930895 -0.04191458 -0.021786148 -0.047091956 -3.0545294 0 464600 -3.0545295 -3.0545295 -0.033999142 -0.01010081 -0.046692997 -0.045203618 -3.0545295 0 464700 -3.0545295 -3.0545295 0.016535858 0.022757487 0.00944498 0.017405108 -3.0545295 0 464800 -3.0545295 -3.0545295 0.018233772 0.012544276 0.025672628 0.016484412 -3.0545295 0 464900 -3.0545295 -3.0545295 0.00031531673 0.00051102819 0.0001360528 0.00029886921 -3.0545295 0 464984 -3.0545295 -3.0545295 -1.0192036e-08 -9.4843179e-08 1.4285758e-07 -7.8590515e-08 -3.0545295 0 Loop time of 13.5321 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 = -3.05451051697 -3.05452951685 -3.05452951685 Force two-norm initial, final = 0.00687195 1.63199e-08 Force max component initial, final = 0.00626305 3.08805e-09 Final line search alpha, max atom move = 0.5 1.54402e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.25 | 13.25 | 13.25 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074663 | 0.074663 | 0.074663 | 0.0 | 0.55 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.01 Other | | 0.2061 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147274 ave 147274 max 147274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147274 Ave neighs/atom = 1269.6 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 : 464984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464984 -3.0542161 -3.0542161 1.1238311 0.274199 -0.14099286 3.2382872 -3.0542161 0 465000 -3.0542286 -3.0542286 -0.94887385 -1.3696061 -0.82576964 -0.65124575 -3.0542286 0 465100 -3.0542306 -3.0542306 -0.10844743 -0.20970297 -0.058987015 -0.056652297 -3.0542306 0 465200 -3.0542308 -3.0542308 -0.0016732083 0.0072085599 0.012840653 -0.025068838 -3.0542308 0 465300 -3.0542308 -3.0542308 0.00056348255 9.0517869e-05 0.0012550128 0.00034491704 -3.0542308 0 465400 -3.0542308 -3.0542308 -0.0004979579 -0.00083024657 0.00026790013 -0.00093152726 -3.0542308 0 465500 -3.0542308 -3.0542308 -0.0001658483 -0.00027951614 0.00016658765 -0.0003846164 -3.0542308 0 465599 -3.0542308 -3.0542308 0.00027094209 0.00011273819 0.00047835066 0.00022173742 -3.0542308 0 Loop time of 11.6182 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05421611085 -3.05423083927 -3.05423083927 Force two-norm initial, final = 0.00495921 7.42102e-07 Force max component initial, final = 0.00443248 6.548e-07 Final line search alpha, max atom move = 1 6.548e-07 Iterations, force evaluations = 615 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.372 | 11.372 | 11.372 | 0.0 | 97.88 Neigh | 0.0058529 | 0.0058529 | 0.0058529 | 0.0 | 0.05 Comm | 0.064408 | 0.064408 | 0.064408 | 0.0 | 0.55 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.01 Other | | 0.1754 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147198 ave 147198 max 147198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147198 Ave neighs/atom = 1268.95 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 : 465599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465599 -3.0531826 -3.0531826 3.7622605 -0.27521754 0.58255533 10.979444 -3.0531826 0 465600 -3.0531851 -3.0531851 -2.4222493 -2.9493822 -2.64674 -1.6706257 -3.0531851 0 465700 -3.0532399 -3.0532399 -0.28075761 0.24306969 -0.32518719 -0.76015533 -3.0532399 0 465800 -3.0532417 -3.0532417 -0.17319074 -0.050239157 -0.27080104 -0.19853203 -3.0532417 0 465900 -3.0532419 -3.0532419 -0.055185554 -0.0062589986 -0.11107038 -0.048227284 -3.0532419 0 466000 -3.053242 -3.053242 0.013032613 0.025705106 0.017367777 -0.0039750443 -3.053242 0 466100 -3.053242 -3.053242 -0.013715071 -0.0051427079 -0.01294096 -0.023061545 -3.053242 0 466200 -3.053242 -3.053242 -0.00076133558 -0.0015153391 -0.0025096458 0.0017409782 -3.053242 0 466300 -3.053242 -3.053242 0.0020567315 0.0020521248 0.0011698001 0.0029482696 -3.053242 0 466400 -3.053242 -3.053242 -0.00057426483 -0.00020093173 -0.00091684061 -0.00060502216 -3.053242 0 466500 -3.053242 -3.053242 -2.4851891e-06 1.5088678e-06 -5.336705e-06 -3.6277301e-06 -3.053242 0 466600 -3.053242 -3.053242 4.7237549e-08 1.3559421e-07 -5.589813e-08 6.2016566e-08 -3.053242 0 466656 -3.053242 -3.053242 2.1652373e-10 -1.4417868e-09 2.6106551e-09 -5.1929715e-10 -3.053242 0 Loop time of 20.3969 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 = -3.0531825679 -3.053242017 -3.053242017 Force two-norm initial, final = 0.0157025 6.69922e-11 Force max component initial, final = 0.0150294 1.40202e-11 Final line search alpha, max atom move = 0.5 7.01008e-12 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.963 | 19.963 | 19.963 | 0.0 | 97.87 Neigh | 0.012581 | 0.012581 | 0.012581 | 0.0 | 0.06 Comm | 0.11295 | 0.11295 | 0.11295 | 0.0 | 0.55 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.01 Other | | 0.3069 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147162 ave 147162 max 147162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147162 Ave neighs/atom = 1268.64 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 : 466656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466656 -3.0516464 -3.0516464 5.7425694 -0.85745766 1.1394919 16.945674 -3.0516464 0 466700 -3.0517636 -3.0517636 0.43866013 -0.036945254 1.8409064 -0.48798077 -3.0517636 0 466800 -3.0517688 -3.0517688 0.11012777 0.18897859 0.10455358 0.036851136 -3.0517688 0 466900 -3.051769 -3.051769 0.11801301 0.12841343 0.10226036 0.12336522 -3.051769 0 467000 -3.051769 -3.051769 0.0087624568 -0.0052013987 0.013000032 0.018488736 -3.051769 0 467083 -3.051769 -3.051769 -1.6602617e-05 -2.3978128e-05 -1.3199474e-05 -1.2630248e-05 -3.051769 0 Loop time of 8.34362 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05164640653 -3.05176903871 -3.05176903871 Force two-norm initial, final = 0.024169 6.70578e-07 Force max component initial, final = 0.0232016 1.76279e-07 Final line search alpha, max atom move = 0.5 8.81396e-08 Iterations, force evaluations = 427 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1541 | 8.1541 | 8.1541 | 0.0 | 97.73 Neigh | 0.015712 | 0.015712 | 0.015712 | 0.0 | 0.19 Comm | 0.046589 | 0.046589 | 0.046589 | 0.0 | 0.56 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.01 Other | | 0.1266 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147090 ave 147090 max 147090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147090 Ave neighs/atom = 1268.02 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 : 467083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467083 -3.0498942 -3.0498942 6.8050388 -1.3020388 1.4448758 20.272279 -3.0498942 0 467100 -3.0500421 -3.0500421 -0.23357836 -0.33716772 0.027513904 -0.39108128 -3.0500421 0 467200 -3.05006 -3.05006 0.67670789 0.39381989 0.67199646 0.96430732 -3.05006 0 467300 -3.0500604 -3.0500604 -0.085480668 -0.066515204 -0.15731717 -0.032609635 -3.0500604 0 467400 -3.0500604 -3.0500604 0.03140448 0.073417719 -0.015152004 0.035947725 -3.0500604 0 467500 -3.0500604 -3.0500604 -0.0058969246 0.00095513593 -0.0064868785 -0.012159031 -3.0500604 0 467600 -3.0500604 -3.0500604 3.6308036e-05 3.0817631e-05 2.0038681e-05 5.8067796e-05 -3.0500604 0 467700 -3.0500604 -3.0500604 -2.6944032e-05 -1.6596217e-05 -3.4299912e-05 -2.9935967e-05 -3.0500604 0 467789 -3.0500604 -3.0500604 4.6697586e-10 9.1765755e-09 -4.3647055e-09 -3.4109424e-09 -3.0500604 0 Loop time of 13.4635 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 = -3.04989415361 -3.0500604369 -3.0500604369 Force two-norm initial, final = 0.0289092 2.03392e-10 Force max component initial, final = 0.0277659 4.38523e-11 Final line search alpha, max atom move = 0.5 2.19261e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.165 | 13.165 | 13.165 | 0.0 | 97.78 Neigh | 0.020208 | 0.020208 | 0.020208 | 0.0 | 0.15 Comm | 0.075077 | 0.075077 | 0.075077 | 0.0 | 0.56 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.01 Other | | 0.2022 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147094 ave 147094 max 147094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147094 Ave neighs/atom = 1268.05 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 : 467789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467789 -3.0481469 -3.0481469 7.0131094 -1.5946368 1.5265025 21.107463 -3.0481469 0 467800 -3.0482891 -3.0482891 -0.40846963 -0.16507417 -0.58099506 -0.47933967 -3.0482891 0 467900 -3.0483217 -3.0483217 0.23960647 0.47415156 0.68692759 -0.44225974 -3.0483217 0 468000 -3.0483226 -3.0483226 0.043540816 0.21166113 -0.11897236 0.037933671 -3.0483226 0 468100 -3.0483228 -3.0483228 0.016554629 0.077594981 0.0021602223 -0.030091316 -3.0483228 0 468200 -3.0483228 -3.0483228 0.00068066868 0.0012299666 0.0017514034 -0.00093936396 -3.0483228 0 468300 -3.0483228 -3.0483228 -0.0058881059 -0.001193719 -0.0062402354 -0.010230363 -3.0483228 0 468400 -3.0483228 -3.0483228 0.00045038938 -8.3701284e-06 0.00036715021 0.00099238804 -3.0483228 0 468500 -3.0483228 -3.0483228 -7.9708781e-06 1.0076281e-05 -4.8410544e-05 1.4421628e-05 -3.0483228 0 468509 -3.0483228 -3.0483228 2.931304e-07 -3.0132684e-06 1.015363e-05 -6.2609703e-06 -3.0483228 0 Loop time of 13.4538 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 = -3.04814686573 -3.04832277692 -3.04832277692 Force two-norm initial, final = 0.0301109 2.20443e-08 Force max component initial, final = 0.0289219 1.3918e-08 Final line search alpha, max atom move = 0.5 6.95899e-09 Iterations, force evaluations = 720 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.154 | 13.154 | 13.154 | 0.0 | 97.77 Neigh | 0.018164 | 0.018164 | 0.018164 | 0.0 | 0.14 Comm | 0.075573 | 0.075573 | 0.075573 | 0.0 | 0.56 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.01 Other | | 0.2047 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15287 ave 15287 max 15287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146858 ave 146858 max 146858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146858 Ave neighs/atom = 1266.02 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 : 468509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468509 -3.0474278 -3.0474278 3.3372566 0.70708851 -0.74349173 10.048173 -3.0474278 0 468600 -3.0474695 -3.0474695 -0.027846846 0.061472676 -0.049592128 -0.095421087 -3.0474695 0 468700 -3.0474696 -3.0474696 -0.0044897383 3.1279384e-06 0.0088058415 -0.022278184 -3.0474696 0 468800 -3.0474696 -3.0474696 -8.8410508e-05 -0.00012935832 2.1918598e-05 -0.0001577918 -3.0474696 0 468864 -3.0474696 -3.0474696 1.8138269e-08 1.3145514e-07 -4.3661613e-08 -3.337872e-08 -3.0474696 0 Loop time of 7.04726 on 1 procs for 355 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0474278317 -3.04746955273 -3.04746955273 Force two-norm initial, final = 0.0143258 1.87787e-08 Force max component initial, final = 0.0137743 3.9093e-09 Final line search alpha, max atom move = 0.5 1.95465e-09 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8987 | 6.8987 | 6.8987 | 0.0 | 97.89 Neigh | 0.0083392 | 0.0083392 | 0.0083392 | 0.0 | 0.12 Comm | 0.037787 | 0.037787 | 0.037787 | 0.0 | 0.54 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.01 Other | | 0.1019 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146966 ave 146966 max 146966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146966 Ave neighs/atom = 1266.95 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 : 468864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468864 -3.0456539 -3.0456539 6.7742529 -1.5423883 1.1788352 20.686312 -3.0456539 0 468900 -3.0458131 -3.0458131 -0.067470116 -0.0077270268 -0.26383822 0.069154894 -3.0458131 0 469000 -3.0458194 -3.0458194 -0.095373897 0.07453994 -0.25739359 -0.10326803 -3.0458194 0 469100 -3.0458196 -3.0458196 -0.028766859 -0.070187227 0.10940216 -0.12551551 -3.0458196 0 469200 -3.0458196 -3.0458196 -0.011869974 -0.043255681 -0.0075932796 0.01523904 -3.0458196 0 469300 -3.0458196 -3.0458196 -0.0007560336 -0.00073507445 -2.7310116e-05 -0.0015057162 -3.0458196 0 469400 -3.0458196 -3.0458196 0.00010596041 0.00031202681 0.00019081274 -0.00018495831 -3.0458196 0 469500 -3.0458196 -3.0458196 -1.8655362e-06 1.8694294e-05 -3.292838e-07 -2.3961619e-05 -3.0458196 0 469568 -3.0458196 -3.0458196 3.1063999e-06 9.7547943e-06 -5.08692e-06 4.6513256e-06 -3.0458196 0 Loop time of 13.7238 on 1 procs for 704 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04565385782 -3.04581958775 -3.04581958775 Force two-norm initial, final = 0.0294681 2.00085e-08 Force max component initial, final = 0.0283637 1.33823e-08 Final line search alpha, max atom move = 0.5 6.69114e-09 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.416 | 13.416 | 13.416 | 0.0 | 97.76 Neigh | 0.01409 | 0.01409 | 0.01409 | 0.0 | 0.10 Comm | 0.075884 | 0.075884 | 0.075884 | 0.0 | 0.55 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.01 Other | | 0.2164 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146862 ave 146862 max 146862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146862 Ave neighs/atom = 1266.05 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 : 469568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469568 -3.0442434 -3.0442434 5.9432391 -1.5552279 1.0470095 18.337936 -3.0442434 0 469600 -3.0443671 -3.0443671 0.86391491 3.1646686 -0.44164982 -0.13127404 -3.0443671 0 469700 -3.0443738 -3.0443738 0.044687958 0.21727612 -0.19592447 0.11271223 -3.0443738 0 469800 -3.044374 -3.044374 -0.0293551 -0.074900602 -0.03111115 0.017946452 -3.044374 0 469900 -3.044374 -3.044374 0.0050885176 0.0083694098 0.019260475 -0.012364332 -3.044374 0 470000 -3.044374 -3.044374 -0.0032653334 -0.00011780117 -0.0069615607 -0.0027166382 -3.044374 0 470100 -3.044374 -3.044374 0.00019722831 -5.7130719e-05 -0.00025311504 0.00090193068 -3.044374 0 470200 -3.044374 -3.044374 5.8716379e-06 -3.0042297e-05 3.2437344e-05 1.5219867e-05 -3.044374 0 470272 -3.044374 -3.044374 1.1246163e-07 -2.7721527e-07 4.7897075e-07 1.3562942e-07 -3.044374 0 Loop time of 13.1524 on 1 procs for 704 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04424337511 -3.04437400799 -3.04437400799 Force two-norm initial, final = 0.0261382 2.24253e-09 Force max component initial, final = 0.025155 6.57262e-10 Final line search alpha, max atom move = 0.5 3.28631e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.862 | 12.862 | 12.862 | 0.0 | 97.79 Neigh | 0.013404 | 0.013404 | 0.013404 | 0.0 | 0.10 Comm | 0.075357 | 0.075357 | 0.075357 | 0.0 | 0.57 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.00 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.01 Other | | 0.2003 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146766 ave 146766 max 146766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146766 Ave neighs/atom = 1265.22 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 : 470272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470272 -3.0430654 -3.0430654 4.9867899 -1.4315282 0.88373207 15.508166 -3.0430654 0 470300 -3.0431457 -3.0431457 -0.41453789 -0.65703211 -0.65884186 0.072260289 -3.0431457 0 470400 -3.0431557 -3.0431557 -0.26899385 -0.026342548 -0.18196408 -0.59867493 -3.0431557 0 470500 -3.0431586 -3.0431586 -0.10447901 -0.0584199 -0.0089858352 -0.2460313 -3.0431586 0 470600 -3.0431594 -3.0431594 -0.05764524 -0.070024685 0.048000243 -0.15091128 -3.0431594 0 470700 -3.0431599 -3.0431599 0.0063221109 0.011186434 0.021984589 -0.014204691 -3.0431599 0 470800 -3.0431599 -3.0431599 -0.0027049667 -0.00059173153 -0.0021798819 -0.0053432866 -3.0431599 0 470900 -3.0431599 -3.0431599 3.551556e-05 -0.00028293058 0.00081672049 -0.00042724323 -3.0431599 0 471000 -3.0431599 -3.0431599 -0.00021130436 0.00012089627 -0.0003489954 -0.00040581394 -3.0431599 0 471100 -3.0431599 -3.0431599 -0.00026170935 -0.00076387937 -0.00049406242 0.00047281375 -3.0431599 0 471200 -3.0431599 -3.0431599 -6.8095029e-05 -8.9442898e-05 0.00017398819 -0.00028883037 -3.0431599 0 471300 -3.0431599 -3.0431599 -2.3121618e-05 2.6896865e-05 -8.5541245e-05 -1.0720474e-05 -3.0431599 0 471352 -3.0431599 -3.0431599 -2.4167127e-06 -2.1259258e-06 2.8718478e-06 -7.9960603e-06 -3.0431599 0 Loop time of 20.1133 on 1 procs for 1080 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 = -3.04306541196 -3.04315985656 -3.04315985656 Force two-norm initial, final = 0.0221172 1.5311e-08 Force max component initial, final = 0.0212819 1.09729e-08 Final line search alpha, max atom move = 0.5 5.48645e-09 Iterations, force evaluations = 1080 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.675 | 19.675 | 19.675 | 0.0 | 97.82 Neigh | 0.013337 | 0.013337 | 0.013337 | 0.0 | 0.07 Comm | 0.11185 | 0.11185 | 0.11185 | 0.0 | 0.56 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.00 Modify | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.01 Other | | 0.3116 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146614 ave 146614 max 146614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146614 Ave neighs/atom = 1263.91 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 : 471352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471352 -3.0421231 -3.0421231 4.0043854 -1.2285023 0.71474676 12.526912 -3.0421231 0 471400 -3.0421836 -3.0421836 -0.055595812 -0.31913413 -0.063458311 0.215805 -3.0421836 0 471500 -3.0421853 -3.0421853 -0.062027538 -0.10546152 -0.01852978 -0.062091313 -3.0421853 0 471600 -3.0421854 -3.0421854 -0.0043174715 -0.014329276 0.033861919 -0.032485058 -3.0421854 0 471700 -3.0421854 -3.0421854 -0.00064139028 0.043412591 -0.04832149 0.0029847282 -3.0421854 0 471800 -3.0421854 -3.0421854 0.0064372865 -0.0053840212 0.013019253 0.011676628 -3.0421854 0 471900 -3.0421854 -3.0421854 -1.5526881e-05 7.5390894e-05 -8.3280818e-05 -3.869072e-05 -3.0421854 0 472000 -3.0421854 -3.0421854 -1.2385542e-05 5.1003222e-06 -3.8006555e-05 -4.2503941e-06 -3.0421854 0 472059 -3.0421854 -3.0421854 1.397799e-08 2.2740559e-08 1.3703163e-08 5.4902484e-09 -3.0421854 0 Loop time of 13.2683 on 1 procs for 707 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04212310232 -3.0421854454 -3.0421854454 Force two-norm initial, final = 0.0178723 1.50103e-09 Force max component initial, final = 0.0171967 4.22689e-10 Final line search alpha, max atom move = 0.5 2.11344e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.988 | 12.988 | 12.988 | 0.0 | 97.89 Neigh | 0.0098839 | 0.0098839 | 0.0098839 | 0.0 | 0.07 Comm | 0.073534 | 0.073534 | 0.073534 | 0.0 | 0.55 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.01 Other | | 0.1961 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146574 ave 146574 max 146574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146574 Ave neighs/atom = 1263.57 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 : 472059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472059 -3.0414135 -3.0414135 2.9988225 -0.9702518 0.53176521 9.434954 -3.0414135 0 472100 -3.0414478 -3.0414478 0.69755469 1.3147118 0.88952081 -0.11156853 -3.0414478 0 472200 -3.0414498 -3.0414498 -0.0063162329 -0.056391736 -0.0049899971 0.042433035 -3.0414498 0 472300 -3.0414499 -3.0414499 -0.013179077 0.0067475879 0.0021235467 -0.048408365 -3.0414499 0 472400 -3.0414499 -3.0414499 0.0039127877 0.0042815539 -0.00031965078 0.0077764601 -3.0414499 0 472500 -3.0414499 -3.0414499 1.1654477e-05 -5.5262268e-05 4.859943e-05 4.1626269e-05 -3.0414499 0 472600 -3.0414499 -3.0414499 1.5208838e-05 -2.4609698e-06 1.5494859e-05 3.2592624e-05 -3.0414499 0 472700 -3.0414499 -3.0414499 3.2353571e-07 -1.4072964e-06 9.1384444e-07 1.4640591e-06 -3.0414499 0 472763 -3.0414499 -3.0414499 3.4178707e-08 -5.2620893e-08 1.3711217e-07 1.804484e-08 -3.0414499 0 Loop time of 13.0779 on 1 procs for 704 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 = -3.04141350051 -3.04144990804 -3.04144990804 Force two-norm initial, final = 0.0134721 3.2565e-10 Force max component initial, final = 0.0129559 1.88318e-10 Final line search alpha, max atom move = 0.5 9.41589e-11 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.806 | 12.806 | 12.806 | 0.0 | 97.92 Neigh | 0.0089738 | 0.0089738 | 0.0089738 | 0.0 | 0.07 Comm | 0.071374 | 0.071374 | 0.071374 | 0.0 | 0.55 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.01 Other | | 0.19 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146529 ave 146529 max 146529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146529 Ave neighs/atom = 1263.18 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 : 472763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472763 -3.0409314 -3.0409314 2.0299909 -0.67864495 0.35302284 6.4155948 -3.0409314 0 472800 -3.0409479 -3.0409479 0.051102812 -0.21167861 0.20430592 0.16068113 -3.0409479 0 472900 -3.0409489 -3.0409489 -0.010386358 -0.064566238 0.069005022 -0.035597857 -3.0409489 0 473000 -3.040949 -3.040949 0.0014497932 -0.02535464 0.021300878 0.0084031422 -3.040949 0 473100 -3.040949 -3.040949 0.00052750931 -0.015416096 0.028526756 -0.011528133 -3.040949 0 473200 -3.040949 -3.040949 0.0021355936 -0.0011951249 0.010437022 -0.0028351161 -3.040949 0 473300 -3.040949 -3.040949 -0.00023488511 -0.0016035793 3.7855781e-06 0.00089513836 -3.040949 0 473400 -3.040949 -3.040949 -2.6943829e-05 -2.4296984e-05 6.3282546e-05 -0.00011981705 -3.040949 0 473468 -3.040949 -3.040949 -7.9852052e-08 3.7618846e-08 -4.5888639e-06 4.3116889e-06 -3.040949 0 Loop time of 20.6903 on 1 procs for 705 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04093138669 -3.0409489917 -3.0409489917 Force two-norm initial, final = 0.00917069 9.35491e-09 Force max component initial, final = 0.00881174 6.30363e-09 Final line search alpha, max atom move = 0.5 3.15181e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.25 | 20.25 | 20.25 | 0.0 | 97.87 Neigh | 0.0048778 | 0.0048778 | 0.0048778 | 0.0 | 0.02 Comm | 0.10689 | 0.10689 | 0.10689 | 0.0 | 0.52 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.00 Other | | 0.3278 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146565 ave 146565 max 146565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146565 Ave neighs/atom = 1263.49 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473468 -3.0406727 -3.0406727 1.0988895 -0.35291687 0.19260418 3.4569811 -3.0406727 0 473500 -3.0406783 -3.0406783 -0.0049751535 -0.090696704 -0.14116219 0.21693343 -3.0406783 0 473600 -3.0406786 -3.0406786 0.057481093 0.15666587 0.028626769 -0.012849356 -3.0406786 0 473700 -3.0406786 -3.0406786 -0.0025892957 -0.0012962498 -0.003160565 -0.0033110723 -3.0406786 0 473800 -3.0406786 -3.0406786 0.00080726246 0.0010629077 0.00026778084 0.0010910989 -3.0406786 0 473833 -3.0406786 -3.0406786 9.560584e-05 0.00015000202 8.0784458e-06 0.00012873705 -3.0406786 0 Loop time of 9.81562 on 1 procs for 365 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04067269651 -3.04067861753 -3.04067861753 Force two-norm initial, final = 0.00496176 5.0447e-07 Force max component initial, final = 0.00474885 2.06077e-07 Final line search alpha, max atom move = 0.5 1.03038e-07 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.633 | 9.633 | 9.633 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040153 | 0.040153 | 0.040153 | 0.0 | 0.41 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.00 Other | | 0.1418 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146682 ave 146682 max 146682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146682 Ave neighs/atom = 1264.5 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 : 473833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473833 -3.0406348 -3.0406348 0.1670593 -0.052451948 0.025411552 0.5282183 -3.0406348 0 473900 -3.0406359 -3.0406359 0.011016016 0.030435696 0.0029377271 -0.00032537503 -3.0406359 0 474000 -3.040636 -3.040636 0.0037953538 -0.019282538 0.011855867 0.018812733 -3.040636 0 474100 -3.040636 -3.040636 0.00019180105 0.00059859783 0.0010127977 -0.0010359924 -3.040636 0 474189 -3.040636 -3.040636 -8.8612094e-06 -5.2528019e-06 -1.4884509e-05 -6.4463176e-06 -3.040636 0 Loop time of 10.0194 on 1 procs for 356 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04063475974 -3.04063595781 -3.04063595781 Force two-norm initial, final = 0.000938684 2.37797e-07 Force max component initial, final = 0.000725675 4.15145e-08 Final line search alpha, max atom move = 0.5 2.07572e-08 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8267 | 9.8267 | 9.8267 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03925 | 0.03925 | 0.03925 | 0.0 | 0.39 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.00 Other | | 0.1528 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146645 ave 146645 max 146645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146645 Ave neighs/atom = 1264.18 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 : 474189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474189 -3.0408174 -3.0408174 -0.71618077 0.25260753 -0.12655857 -2.2745913 -3.0408174 0 474200 -3.0408197 -3.0408197 -1.2917669 -1.2927632 -1.421128 -1.1614096 -3.0408197 0 474300 -3.0408206 -3.0408206 0.14508992 0.20943553 0.079269776 0.14656445 -3.0408206 0 474400 -3.0408206 -3.0408206 -0.026393387 -0.053804702 0.016824835 -0.042200293 -3.0408206 0 474500 -3.0408207 -3.0408207 0.0016942539 0.0031219725 -0.0049201367 0.0068809259 -3.0408207 0 474544 -3.0408207 -3.0408207 -2.0887279e-07 1.8929802e-06 -3.5797173e-06 1.0601187e-06 -3.0408207 0 Loop time of 9.13783 on 1 procs for 355 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04081741503 -3.04082065848 -3.04082065848 Force two-norm initial, final = 0.00329043 1.33029e-07 Force max component initial, final = 0.00312491 2.58465e-08 Final line search alpha, max atom move = 0.5 1.29233e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9689 | 8.9689 | 8.9689 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050706 | 0.050706 | 0.050706 | 0.0 | 0.55 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.01 Other | | 0.1176 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146625 ave 146625 max 146625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146625 Ave neighs/atom = 1264.01 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 : 474544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474544 -3.0412226 -3.0412226 -1.5798451 0.54467267 -0.2778827 -5.0063254 -3.0412226 0 474600 -3.041234 -3.041234 0.025844487 0.30542067 0.25714994 -0.48503715 -3.041234 0 474700 -3.0412344 -3.0412344 0.098294066 0.095690713 0.12937503 0.069816453 -3.0412344 0 474800 -3.0412345 -3.0412345 0.0012137259 -0.00045755013 -0.0017012452 0.0057999731 -3.0412345 0 474900 -3.0412345 -3.0412345 -0.00010492117 -8.847741e-05 -0.00010076199 -0.0001255241 -3.0412345 0 474917 -3.0412345 -3.0412345 5.2239302e-05 -2.2082317e-06 8.1579487e-05 7.7346652e-05 -3.0412345 0 Loop time of 10.3513 on 1 procs for 373 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 = -3.04122257855 -3.04123445399 -3.04123445399 Force two-norm initial, final = 0.00716272 4.59083e-07 Force max component initial, final = 0.00687746 1.27003e-07 Final line search alpha, max atom move = 1 1.27003e-07 Iterations, force evaluations = 373 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.168 | 10.168 | 10.168 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040124 | 0.040124 | 0.040124 | 0.0 | 0.39 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.00 Other | | 0.1427 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146652 ave 146652 max 146652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146652 Ave neighs/atom = 1264.24 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 : 474917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474917 -3.0418541 -3.0418541 -2.4302075 0.78823708 -0.42241378 -7.6564458 -3.0418541 0 475000 -3.0418801 -3.0418801 0.31244999 0.29755036 0.54259281 0.097206791 -3.0418801 0 475100 -3.0418809 -3.0418809 0.079042065 0.068890791 0.13895527 0.02928013 -3.0418809 0 475200 -3.041881 -3.041881 -0.015023902 0.011724587 -0.017617758 -0.039178535 -3.041881 0 475300 -3.041881 -3.041881 -0.0024797224 -0.0089189969 -0.0044788784 0.0059587079 -3.041881 0 475400 -3.041881 -3.041881 -0.0012343914 0.00055169618 8.7906503e-05 -0.0043427768 -3.041881 0 475500 -3.041881 -3.041881 -0.0020309599 -0.0023480381 -0.0028355648 -0.00090927663 -3.041881 0 475600 -3.041881 -3.041881 -0.0029957205 -0.0027301801 -0.0039389092 -0.0023180721 -3.041881 0 475700 -3.041881 -3.041881 -0.00062297391 -0.0001694445 -0.00069545958 -0.0010040176 -3.041881 0 475800 -3.041881 -3.041881 -2.495404e-05 -5.0150367e-05 4.7859272e-05 -7.2571026e-05 -3.041881 0 475900 -3.041881 -3.041881 1.8031015e-07 -2.4718035e-06 3.8074224e-06 -7.9468843e-07 -3.041881 0 475974 -3.041881 -3.041881 1.7884775e-09 2.2813772e-09 9.6309287e-10 2.1209626e-09 -3.041881 0 Loop time of 31.9505 on 1 procs for 1057 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 = -3.04185406843 -3.04188100848 -3.04188100848 Force two-norm initial, final = 0.0109319 1.7024e-10 Force max component initial, final = 0.0105167 3.14987e-11 Final line search alpha, max atom move = 0.5 1.57493e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.253 | 31.253 | 31.253 | 0.0 | 97.82 Neigh | 0.0054498 | 0.0054498 | 0.0054498 | 0.0 | 0.02 Comm | 0.20693 | 0.20693 | 0.20693 | 0.0 | 0.65 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 0.00 Other | | 0.4831 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146800 ave 146800 max 146800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146800 Ave neighs/atom = 1265.52 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475974 -3.0427168 -3.0427168 -3.2636545 1.0141822 -0.57830329 -10.226842 -3.0427168 0 476000 -3.0427614 -3.0427614 -0.18320324 -0.27780607 -0.10197429 -0.16982937 -3.0427614 0 476100 -3.0427648 -3.0427648 0.072638405 0.091209793 0.10951717 0.017188249 -3.0427648 0 476200 -3.0427649 -3.0427649 -0.0032842893 0.023073791 0.0037882893 -0.036714948 -3.0427649 0 476300 -3.0427649 -3.0427649 -0.055459328 -0.062699411 -0.050417924 -0.05326065 -3.0427649 0 476400 -3.0427649 -3.0427649 -0.0015871824 -0.003135557 -0.0019553198 0.00032932946 -3.0427649 0 476500 -3.0427649 -3.0427649 -0.00010495734 0.0014842636 0.0016251712 -0.0034243068 -3.0427649 0 476600 -3.0427649 -3.0427649 9.8110351e-05 6.2732461e-05 2.504429e-05 0.0002065543 -3.0427649 0 476680 -3.0427649 -3.0427649 -4.9318561e-10 -3.3342587e-09 2.7190886e-08 -2.5336184e-08 -3.0427649 0 Loop time of 21.4944 on 1 procs for 706 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04271680475 -3.04276494638 -3.04276494638 Force two-norm initial, final = 0.0145911 3.47688e-09 Force max component initial, final = 0.0140446 6.35549e-10 Final line search alpha, max atom move = 0.5 3.17775e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.081 | 21.081 | 21.081 | 0.0 | 98.08 Neigh | 0.0042973 | 0.0042973 | 0.0042973 | 0.0 | 0.02 Comm | 0.09352 | 0.09352 | 0.09352 | 0.0 | 0.44 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.00 Other | | 0.3145 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146890 ave 146890 max 146890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146890 Ave neighs/atom = 1266.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476680 -3.0438142 -3.0438142 -4.0736613 1.1757137 -0.72134058 -12.675357 -3.0438142 0 476700 -3.0438818 -3.0438818 -0.27802388 -0.18666899 -0.32826547 -0.31913717 -3.0438818 0 476800 -3.0438888 -3.0438888 -0.15578802 -0.11865981 -0.044802628 -0.30390161 -3.0438888 0 476900 -3.0438889 -3.0438889 0.022877728 0.055089494 0.034923706 -0.021380016 -3.0438889 0 477000 -3.043889 -3.043889 0.014900474 0.0079310044 0.0022486206 0.034521798 -3.043889 0 477100 -3.043889 -3.043889 -0.0038816758 -0.0015609167 -0.0027980572 -0.0072860533 -3.043889 0 477200 -3.043889 -3.043889 -0.0064535457 -0.015329418 -0.00064390587 -0.0033873133 -3.043889 0 477300 -3.043889 -3.043889 0.0001664906 -0.001057427 -0.0010045757 0.0025614745 -3.043889 0 477400 -3.043889 -3.043889 -2.9638422e-05 -6.4640153e-05 -1.3897284e-05 -1.0377828e-05 -3.043889 0 477500 -3.043889 -3.043889 1.3644777e-05 -2.6282041e-06 2.5292437e-05 1.8270099e-05 -3.043889 0 477600 -3.043889 -3.043889 8.7173305e-07 1.1342613e-06 9.2080084e-07 5.6013706e-07 -3.043889 0 477623 -3.043889 -3.043889 1.24404e-07 -1.6548545e-07 3.6384304e-07 1.7485441e-07 -3.043889 0 Loop time of 29.1227 on 1 procs for 943 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04381416073 -3.04388898392 -3.04388898392 Force two-norm initial, final = 0.0180718 8.18423e-10 Force max component initial, final = 0.0174026 4.9939e-10 Final line search alpha, max atom move = 1 4.9939e-10 Iterations, force evaluations = 943 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.488 | 28.488 | 28.488 | 0.0 | 97.82 Neigh | 0.004648 | 0.004648 | 0.004648 | 0.0 | 0.02 Comm | 0.11873 | 0.11873 | 0.11873 | 0.0 | 0.41 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.00 Other | | 0.5098 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146966 ave 146966 max 146966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146966 Ave neighs/atom = 1266.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477623 -3.0451438 -3.0451438 -4.8216816 1.2814418 -0.84292101 -14.903565 -3.0451438 0 477700 -3.0452467 -3.0452467 0.78908875 0.028875951 1.8228172 0.51557308 -3.0452467 0 477800 -3.045249 -3.045249 0.10894313 0.17345122 0.10805639 0.045321768 -3.045249 0 477900 -3.0452491 -3.0452491 -0.00013048063 0.016763692 -0.020344689 0.0031895552 -3.0452491 0 478000 -3.0452491 -3.0452491 0.0058760672 0.0049201391 0.004211716 0.0084963465 -3.0452491 0 478100 -3.0452491 -3.0452491 0.0034436124 0.005341422 0.0045966725 0.00039274259 -3.0452491 0 478200 -3.0452491 -3.0452491 7.9902308e-06 5.9238339e-05 5.3122199e-05 -8.8389846e-05 -3.0452491 0 478300 -3.0452491 -3.0452491 -1.278812e-05 -8.7877215e-06 -9.2112157e-06 -2.0365423e-05 -3.0452491 0 478400 -3.0452491 -3.0452491 6.9321605e-06 3.9876767e-06 5.888428e-06 1.0920377e-05 -3.0452491 0 478500 -3.0452491 -3.0452491 8.757268e-07 2.2673731e-06 4.3848848e-07 -7.8681235e-08 -3.0452491 0 478600 -3.0452491 -3.0452491 -1.912335e-07 -2.5524778e-07 5.2503217e-07 -8.4348487e-07 -3.0452491 0 478680 -3.0452491 -3.0452491 1.7175124e-10 -3.7956166e-10 6.133955e-10 2.8141988e-10 -3.0452491 0 Loop time of 29.1011 on 1 procs for 1057 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 = -3.04514383349 -3.04524909051 -3.04524909051 Force two-norm initial, final = 0.0212379 3.92092e-11 Force max component initial, final = 0.0204551 1.14826e-11 Final line search alpha, max atom move = 0.5 5.74131e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.449 | 28.449 | 28.449 | 0.0 | 97.76 Neigh | 0.0041771 | 0.0041771 | 0.0041771 | 0.0 | 0.01 Comm | 0.15351 | 0.15351 | 0.15351 | 0.0 | 0.53 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.00 Other | | 0.493 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147050 ave 147050 max 147050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147050 Ave neighs/atom = 1267.67 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478680 -3.0466904 -3.0466904 -5.489881 1.2902857 -0.93958379 -16.820345 -3.0466904 0 478700 -3.0468026 -3.0468026 -0.69341773 0.3415572 -1.7183201 -0.70349031 -3.0468026 0 478800 -3.0468239 -3.0468239 0.24695408 -0.30041619 0.61156053 0.4297179 -3.0468239 0 478900 -3.0468265 -3.0468265 0.009329818 0.063171033 -0.06774483 0.032563251 -3.0468265 0 479000 -3.0468266 -3.0468266 -0.01913625 0.03184518 -0.062028716 -0.027225215 -3.0468266 0 479100 -3.0468267 -3.0468267 0.0061191033 0.020975024 -0.0018903972 -0.00072731692 -3.0468267 0 479200 -3.0468267 -3.0468267 0.0027685634 -0.0024008313 0.0045453585 0.006161163 -3.0468267 0 479300 -3.0468267 -3.0468267 -0.0015298726 -0.0032660086 -0.00053656177 -0.00078704746 -3.0468267 0 479400 -3.0468267 -3.0468267 5.5755947e-05 3.5324368e-05 0.00016985897 -3.7915496e-05 -3.0468267 0 479500 -3.0468267 -3.0468267 7.3015622e-05 0.00010411109 5.7454047e-05 5.7481728e-05 -3.0468267 0 479503 -3.0468267 -3.0468267 -9.1364772e-06 4.0427782e-05 -8.1965828e-05 1.4128615e-05 -3.0468267 0 Loop time of 26.0951 on 1 procs for 823 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04669036399 -3.04682665981 -3.04682665981 Force two-norm initial, final = 0.0239528 1.28157e-07 Force max component initial, final = 0.0230769 1.12412e-07 Final line search alpha, max atom move = 1 1.12412e-07 Iterations, force evaluations = 823 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.579 | 25.579 | 25.579 | 0.0 | 98.02 Neigh | 0.005002 | 0.005002 | 0.005002 | 0.0 | 0.02 Comm | 0.1185 | 0.1185 | 0.1185 | 0.0 | 0.45 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.00 Other | | 0.3916 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147182 ave 147182 max 147182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147182 Ave neighs/atom = 1268.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479503 -3.0484144 -3.0484144 -5.9891658 1.1767176 -1.0023414 -18.141874 -3.0484144 0 479600 -3.0485704 -3.0485704 0.077959233 0.0014108148 0.72165583 -0.48918895 -3.0485704 0 479700 -3.0485756 -3.0485756 -0.083600668 0.21054049 -0.063692329 -0.39765017 -3.0485756 0 479800 -3.0485759 -3.0485759 0.02723843 0.021779713 -0.024494553 0.084430129 -3.0485759 0 479900 -3.048576 -3.048576 0.0052743541 0.077602922 -0.0065680975 -0.055211763 -3.048576 0 480000 -3.048576 -3.048576 0.0005870395 -0.0031331244 -0.0030191054 0.0079133483 -3.048576 0 480100 -3.048576 -3.048576 -0.001395796 -0.0024269083 -0.00064387584 -0.0011166038 -3.048576 0 480200 -3.048576 -3.048576 -3.550231e-05 0.00010353619 2.594972e-05 -0.00023599284 -3.048576 0 480300 -3.048576 -3.048576 8.4384579e-05 7.1388985e-05 9.3285252e-05 8.8479502e-05 -3.048576 0 480400 -3.048576 -3.048576 -1.8493199e-07 1.9915006e-06 -5.9099362e-06 3.3636397e-06 -3.048576 0 480500 -3.048576 -3.048576 -1.9000177e-06 -2.4161216e-06 -1.8931631e-07 -3.0946151e-06 -3.048576 0 480573 -3.048576 -3.048576 -3.3058579e-08 -2.4235393e-07 1.1163027e-07 3.1547926e-08 -3.048576 0 Loop time of 30.5813 on 1 procs for 1070 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04841444581 -3.04857597396 -3.04857597396 Force two-norm initial, final = 0.0258194 4.94811e-10 Force max component initial, final = 0.0248793 3.3217e-10 Final line search alpha, max atom move = 0.5 1.66085e-10 Iterations, force evaluations = 1070 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.938 | 29.938 | 29.938 | 0.0 | 97.90 Neigh | 0.009907 | 0.009907 | 0.009907 | 0.0 | 0.03 Comm | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.49 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0014608 | 0.0014608 | 0.0014608 | 0.0 | 0.00 Other | | 0.4817 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147066 ave 147066 max 147066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147066 Ave neighs/atom = 1267.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480573 -3.0502336 -3.0502336 -6.1634742 0.97576719 -0.96680569 -18.499384 -3.0502336 0 480600 -3.0503783 -3.0503783 -0.57026215 0.57131334 -3.1290734 0.84697361 -3.0503783 0 480700 -3.0504035 -3.0504035 -0.24785601 -0.33891164 -0.18342215 -0.22123425 -3.0504035 0 480800 -3.0504044 -3.0504044 0.29992744 0.23087823 0.37400428 0.2948998 -3.0504044 0 480900 -3.0504047 -3.0504047 -0.021828545 -0.059088379 0.0035006663 -0.0098979242 -3.0504047 0 481000 -3.0504048 -3.0504048 -0.064752088 -0.04515602 -0.071561711 -0.077538533 -3.0504048 0 481100 -3.0504048 -3.0504048 0.0010452859 0.00032907022 0.0013849374 0.00142185 -3.0504048 0 481104 -3.0504048 -3.0504048 0.00049380628 0.0003605018 0.00062107787 0.00049983916 -3.0504048 0 Loop time of 14.4489 on 1 procs for 531 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 = -3.05023361437 -3.05040476067 -3.05040476067 Force two-norm initial, final = 0.026317 1.34331e-06 Force max component initial, final = 0.0253578 8.50995e-07 Final line search alpha, max atom move = 1 8.50995e-07 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.114 | 14.114 | 14.114 | 0.0 | 97.68 Neigh | 0.026755 | 0.026755 | 0.026755 | 0.0 | 0.19 Comm | 0.10237 | 0.10237 | 0.10237 | 0.0 | 0.71 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.00 Other | | 0.2046 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147070 ave 147070 max 147070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147070 Ave neighs/atom = 1267.84 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 : 481104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481104 -3.0520013 -3.0520013 -5.8638694 0.62237897 -0.79746493 -17.416522 -3.0520013 0 481200 -3.0521546 -3.0521546 -0.15446044 -0.12285387 -0.14119549 -0.19933196 -3.0521546 0 481300 -3.0521553 -3.0521553 0.11712507 0.20428171 0.21696803 -0.069874532 -3.0521553 0 481400 -3.0521554 -3.0521554 0.013517093 0.0027675117 0.0062777563 0.031506012 -3.0521554 0 481500 -3.0521554 -3.0521554 -0.0010588824 -0.011300238 0.0061703517 0.0019532388 -3.0521554 0 481600 -3.0521554 -3.0521554 -0.00016466703 0.0004475958 -0.0043559826 0.0034143858 -3.0521554 0 481700 -3.0521554 -3.0521554 -4.6533601e-05 0.00028631784 -0.00059318803 0.00016726939 -3.0521554 0 481800 -3.0521554 -3.0521554 5.3271562e-06 3.0514956e-05 -2.6688687e-05 1.21552e-05 -3.0521554 0 481808 -3.0521554 -3.0521554 8.5639269e-06 2.8804376e-06 2.8937574e-06 1.9917586e-05 -3.0521554 0 Loop time of 21.1299 on 1 procs for 704 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 = -3.05200132745 -3.05215540334 -3.05215540334 Force two-norm initial, final = 0.0247652 5.11741e-08 Force max component initial, final = 0.0238625 2.72911e-08 Final line search alpha, max atom move = 0.5 1.36456e-08 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.663 | 20.663 | 20.663 | 0.0 | 97.79 Neigh | 0.0041761 | 0.0041761 | 0.0041761 | 0.0 | 0.02 Comm | 0.13885 | 0.13885 | 0.13885 | 0.0 | 0.66 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.00 Other | | 0.3226 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 481808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481808 -3.0534956 -3.0534956 -4.8888889 0.11195136 -0.4470618 -14.331556 -3.0534956 0 481900 -3.0535994 -3.0535994 0.17015878 0.8815764 -0.086354076 -0.28474598 -3.0535994 0 482000 -3.0536022 -3.0536022 0.047635237 -0.062959839 0.19543752 0.010428028 -3.0536022 0 482100 -3.0536024 -3.0536024 0.034270182 -0.0071901757 -0.0051741754 0.1151749 -3.0536024 0 482200 -3.0536025 -3.0536025 -0.029592213 -0.052337792 0.016610951 -0.053049797 -3.0536025 0 482300 -3.0536025 -3.0536025 -0.0069639493 -0.00039017647 -0.035338984 0.014837312 -3.0536025 0 482400 -3.0536025 -3.0536025 0.0026038295 0.0045521956 0.0023651192 0.0008941736 -3.0536025 0 482500 -3.0536025 -3.0536025 -0.00099720671 -0.00052075078 -0.00057207831 -0.001898791 -3.0536025 0 482512 -3.0536025 -3.0536025 4.9468522e-06 1.2359369e-05 8.1727564e-06 -5.6915693e-06 -3.0536025 0 Loop time of 23.3332 on 1 procs for 704 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05349555771 -3.05360246391 -3.05360246391 Force two-norm initial, final = 0.0203801 1.14439e-07 Force max component initial, final = 0.0196274 2.23232e-08 Final line search alpha, max atom move = 0.5 1.11616e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.832 | 22.832 | 22.832 | 0.0 | 97.85 Neigh | 0.028933 | 0.028933 | 0.028933 | 0.0 | 0.12 Comm | 0.095021 | 0.095021 | 0.095021 | 0.0 | 0.41 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.00 Other | | 0.3756 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147270 ave 147270 max 147270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147270 Ave neighs/atom = 1269.57 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 : 482512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482512 -3.0544504 -3.0544504 -3.0914356 -0.48711713 0.1352759 -8.9224657 -3.0544504 0 482600 -3.0544964 -3.0544964 0.50527678 0.39547009 0.29232672 0.82803354 -3.0544964 0 482700 -3.054497 -3.054497 -0.0097876325 0.021487083 0.0021208603 -0.052970841 -3.054497 0 482800 -3.0544972 -3.0544972 -0.015078698 -0.019750489 -0.038589151 0.013103545 -3.0544972 0 482900 -3.0544972 -3.0544972 0.00025289854 0.0019999378 -0.004009915 0.0027686728 -3.0544972 0 483000 -3.0544972 -3.0544972 -0.00011098103 -0.00027145728 2.1393887e-05 -8.2879707e-05 -3.0544972 0 483100 -3.0544972 -3.0544972 -7.7443159e-08 -6.6703297e-08 2.1822177e-08 -1.8744836e-07 -3.0544972 0 483200 -3.0544972 -3.0544972 2.5854758e-09 4.9585712e-09 -2.4709362e-09 5.2687922e-09 -3.0544972 0 483203 -3.0544972 -3.0544972 2.2533669e-09 -6.8267135e-10 4.8593146e-09 2.5834574e-09 -3.0544972 0 Loop time of 22.3246 on 1 procs for 691 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 = -3.05445035009 -3.05449715982 -3.05449715982 Force two-norm initial, final = 0.0127696 7.91214e-12 Force max component initial, final = 0.0122154 6.65136e-12 Final line search alpha, max atom move = 1 6.65136e-12 Iterations, force evaluations = 691 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.912 | 21.912 | 21.912 | 0.0 | 98.15 Neigh | 0.0042019 | 0.0042019 | 0.0042019 | 0.0 | 0.02 Comm | 0.094571 | 0.094571 | 0.094571 | 0.0 | 0.42 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.00 Other | | 0.3126 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 483203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483203 -3.0546536 -3.0546536 -0.5942325 -1.0775666 0.88264562 -1.5877765 -3.0546536 0 483300 -3.0546647 -3.0546647 0.086286151 0.31622716 -0.094929141 0.037560433 -3.0546647 0 483400 -3.054665 -3.054665 -0.032050155 -0.059546371 -0.025621778 -0.010982315 -3.054665 0 483500 -3.054665 -3.054665 0.00034191366 2.3152782e-05 0.0015908189 -0.00058823072 -3.054665 0 483558 -3.054665 -3.054665 -5.8922127e-06 -4.1152408e-06 -4.900304e-06 -8.6610934e-06 -3.054665 0 Loop time of 9.66527 on 1 procs for 355 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 = -3.05465363007 -3.05466498866 -3.05466498866 Force two-norm initial, final = 0.00342882 2.06828e-07 Force max component initial, final = 0.00217332 3.80665e-08 Final line search alpha, max atom move = 0.5 1.90332e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.467 | 9.467 | 9.467 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07962 | 0.07962 | 0.07962 | 0.0 | 0.82 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.01 Other | | 0.1181 | | | 1.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147238 ave 147238 max 147238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147238 Ave neighs/atom = 1269.29 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 : 483558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483558 -3.0540753 -3.0540753 2.0722975 -1.6089164 1.6273816 6.1984273 -3.0540753 0 483600 -3.0540994 -3.0540994 0.10691528 0.016485248 0.3765673 -0.072306696 -3.0540994 0 483700 -3.0541006 -3.0541006 0.15412719 0.13705913 0.34695695 -0.021634513 -3.0541006 0 483800 -3.0541008 -3.0541008 -0.010556385 0.044574925 -0.0083438975 -0.067900184 -3.0541008 0 483900 -3.0541008 -3.0541008 -0.00077201376 0.0024178611 -0.0047964155 6.2513095e-05 -3.0541008 0 484000 -3.0541008 -3.0541008 -8.8809122e-05 -0.00020825504 8.6770287e-05 -0.00014494262 -3.0541008 0 484100 -3.0541008 -3.0541008 -0.00010412103 -8.8418801e-05 -1.7798105e-05 -0.00020614618 -3.0541008 0 484105 -3.0541008 -3.0541008 1.1295731e-05 2.6230967e-05 8.697811e-06 -1.0415854e-06 -3.0541008 0 Loop time of 16.62 on 1 procs for 547 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 = -3.05407526433 -3.05410082278 -3.05410082278 Force two-norm initial, final = 0.00949372 4.37948e-08 Force max component initial, final = 0.00848396 3.59114e-08 Final line search alpha, max atom move = 0.5 1.79557e-08 Iterations, force evaluations = 547 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.228 | 16.228 | 16.228 | 0.0 | 97.64 Neigh | 0.0043938 | 0.0043938 | 0.0043938 | 0.0 | 0.03 Comm | 0.097155 | 0.097155 | 0.097155 | 0.0 | 0.58 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.00 Other | | 0.2895 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147230 ave 147230 max 147230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147230 Ave neighs/atom = 1269.22 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484105 -3.0528964 -3.0528964 4.2970064 -1.9993391 2.1757217 12.714637 -3.0528964 0 484200 -3.052969 -3.052969 0.11781623 0.15575039 0.012727861 0.18497042 -3.052969 0 484300 -3.0529697 -3.0529697 0.16652705 -0.1231848 0.24212938 0.38063657 -3.0529697 0 484400 -3.0529699 -3.0529699 0.01564558 0.012095103 0.025073803 0.0097678331 -3.0529699 0 484500 -3.0529701 -3.0529701 0.0093983272 0.010627904 0.00022684843 0.017340229 -3.0529701 0 484600 -3.0529701 -3.0529701 0.015277142 0.013598783 0.042714138 -0.010481494 -3.0529701 0 484659 -3.0529701 -3.0529701 8.3291144e-05 0.00016724981 0.0004607537 -0.00037813007 -3.0529701 0 Loop time of 17.478 on 1 procs for 554 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 = -3.05289643678 -3.05297011409 -3.05297011409 Force two-norm initial, final = 0.0185474 8.97346e-07 Force max component initial, final = 0.0174051 6.30834e-07 Final line search alpha, max atom move = 1 6.30834e-07 Iterations, force evaluations = 554 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.12 | 17.12 | 17.12 | 0.0 | 97.95 Neigh | 0.021028 | 0.021028 | 0.021028 | 0.0 | 0.12 Comm | 0.11411 | 0.11411 | 0.11411 | 0.0 | 0.65 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.00 Other | | 0.2224 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 484659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484659 -3.0513987 -3.0513987 5.6393114 -2.2388923 2.4110331 16.745793 -3.0513987 0 484700 -3.0515063 -3.0515063 1.4564823 2.9841495 0.55378705 0.83151028 -3.0515063 0 484800 -3.0515153 -3.0515153 0.2074052 0.40712914 0.088513592 0.12657288 -3.0515153 0 484900 -3.0515164 -3.0515164 0.17329207 0.34445503 0.032883553 0.14253762 -3.0515164 0 485000 -3.0515167 -3.0515167 0.035495717 0.039891314 0.031334741 0.035261095 -3.0515167 0 485100 -3.0515168 -3.0515168 -0.01008191 0.017631005 -0.021053189 -0.026823544 -3.0515168 0 485200 -3.0515168 -3.0515168 -0.0054580443 -0.0014633924 -0.0019484812 -0.012962259 -3.0515168 0 485300 -3.0515168 -3.0515168 -8.7776078e-05 -0.00029969914 6.081214e-05 -2.4441232e-05 -3.0515168 0 485337 -3.0515168 -3.0515168 2.4881603e-05 1.3620337e-05 5.7753439e-05 3.2710325e-06 -3.0515168 0 Loop time of 19.2055 on 1 procs for 678 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 = -3.05139874872 -3.05151678491 -3.05151678491 Force two-norm initial, final = 0.0242153 1.32562e-07 Force max component initial, final = 0.0229292 7.90995e-08 Final line search alpha, max atom move = 1 7.90995e-08 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.881 | 18.881 | 18.881 | 0.0 | 98.31 Neigh | 0.013011 | 0.013011 | 0.013011 | 0.0 | 0.07 Comm | 0.075129 | 0.075129 | 0.075129 | 0.0 | 0.39 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.00 Other | | 0.2357 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147066 ave 147066 max 147066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147066 Ave neighs/atom = 1267.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485337 -3.0498294 -3.0498294 6.1404478 -2.2805709 2.4031555 18.298759 -3.0498294 0 485400 -3.0499585 -3.0499585 0.81182915 1.431882 0.10289103 0.9007144 -3.0499585 0 485500 -3.0499631 -3.0499631 0.21975757 0.17537723 0.2046387 0.27925679 -3.0499631 0 485600 -3.0499645 -3.0499645 0.14746989 0.1805075 -0.033650629 0.29555279 -3.0499645 0 485700 -3.0499652 -3.0499652 -0.104328 -0.20769666 -0.061600902 -0.043686444 -3.0499652 0 485800 -3.0499654 -3.0499654 1.939417e-05 0.0022993647 -0.0049385263 0.0026973441 -3.0499654 0 485900 -3.0499654 -3.0499654 0.00066546673 -0.0015200651 0.0008307331 0.0026857322 -3.0499654 0 486000 -3.0499654 -3.0499654 0.002447704 0.0023510282 0.0011249579 0.003867126 -3.0499654 0 486050 -3.0499654 -3.0499654 -3.882512e-06 -6.4989934e-05 0.00010923498 -5.5892584e-05 -3.0499654 0 Loop time of 19.4887 on 1 procs for 713 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04982942145 -3.04996542698 -3.04996542698 Force two-norm initial, final = 0.0263727 2.34978e-07 Force max component initial, final = 0.0250642 1.49668e-07 Final line search alpha, max atom move = 0.5 7.48338e-08 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.045 | 19.045 | 19.045 | 0.0 | 97.72 Neigh | 0.01511 | 0.01511 | 0.01511 | 0.0 | 0.08 Comm | 0.13526 | 0.13526 | 0.13526 | 0.0 | 0.69 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.00 Other | | 0.2924 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147130 ave 147130 max 147130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147130 Ave neighs/atom = 1268.36 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 : 486050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486050 -3.0483481 -3.0483481 5.9503435 -2.1834535 2.1989175 17.835566 -3.0483481 0 486100 -3.0484689 -3.0484689 -0.22006798 0.23182926 -0.59076677 -0.30126642 -3.0484689 0 486200 -3.0484748 -3.0484748 -0.096109923 -0.04699729 -0.080149605 -0.16118288 -3.0484748 0 486300 -3.0484757 -3.0484757 -0.017798503 0.072256269 -0.0075112373 -0.11814054 -3.0484757 0 486400 -3.0484758 -3.0484758 -0.0081840768 -0.0070312911 -0.046449308 0.028928369 -3.0484758 0 486500 -3.0484758 -3.0484758 -0.0035067441 -0.0080292802 -0.004535728 0.0020447757 -3.0484758 0 486600 -3.0484758 -3.0484758 -0.00013459961 -0.0010000869 -0.00022217341 0.00081846146 -3.0484758 0 486700 -3.0484758 -3.0484758 0.00015100838 0.00044161776 -0.00058451677 0.00059592416 -3.0484758 0 486800 -3.0484758 -3.0484758 3.4287762e-05 -0.00034147005 0.00028263168 0.00016170166 -3.0484758 0 486900 -3.0484758 -3.0484758 0.00012396966 -4.3701762e-05 0.0002995173 0.00011609345 -3.0484758 0 487000 -3.0484758 -3.0484758 -3.7895096e-05 -7.3046163e-05 -3.154966e-05 -9.0894649e-06 -3.0484758 0 487100 -3.0484758 -3.0484758 -4.712516e-07 -5.3385323e-06 3.8504623e-06 7.4315218e-08 -3.0484758 0 487105 -3.0484758 -3.0484758 8.0222234e-07 2.6939234e-07 1.2997297e-06 8.3754502e-07 -3.0484758 0 Loop time of 34.5455 on 1 procs for 1055 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 = -3.04834814763 -3.04847583511 -3.04847583511 Force two-norm initial, final = 0.0256689 4.02851e-09 Force max component initial, final = 0.0244391 1.78152e-09 Final line search alpha, max atom move = 0.5 8.90758e-10 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.747 | 33.747 | 33.747 | 0.0 | 97.69 Neigh | 0.059018 | 0.059018 | 0.059018 | 0.0 | 0.17 Comm | 0.19738 | 0.19738 | 0.19738 | 0.0 | 0.57 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0015364 | 0.0015364 | 0.0015364 | 0.0 | 0.00 Other | | 0.5403 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147054 ave 147054 max 147054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147054 Ave neighs/atom = 1267.71 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 : 487105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487105 -3.0470404 -3.0470404 5.3538049 -1.9794015 1.9050813 16.135735 -3.0470404 0 487200 -3.0471429 -3.0471429 0.014423109 0.081661536 0.11448534 -0.15287755 -3.0471429 0 487300 -3.0471444 -3.0471444 -0.14513721 -0.196577 -0.24429826 0.0054636416 -3.0471444 0 487400 -3.0471445 -3.0471445 0.048107343 0.043119453 0.075213886 0.02598869 -3.0471445 0 487500 -3.0471445 -3.0471445 -0.007463777 -0.010501938 -0.023779007 0.011889614 -3.0471445 0 487600 -3.0471445 -3.0471445 -0.0038671005 -0.0053347251 -0.012117038 0.0058504618 -3.0471445 0 487700 -3.0471445 -3.0471445 -0.0036117056 -0.0045596039 -0.0097764736 0.0035009607 -3.0471445 0 487800 -3.0471445 -3.0471445 -0.00070676013 -0.00088597537 -0.0019253724 0.00069106741 -3.0471445 0 487816 -3.0471445 -3.0471445 1.8876538e-05 2.4544117e-05 -3.6980408e-06 3.5783537e-05 -3.0471445 0 Loop time of 20.23 on 1 procs for 711 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 = -3.04704036896 -3.04714454108 -3.04714454108 Force two-norm initial, final = 0.023204 3.5348e-07 Force max component initial, final = 0.0221183 8.34325e-08 Final line search alpha, max atom move = 0.5 4.17163e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.789 | 19.789 | 19.789 | 0.0 | 97.82 Neigh | 0.013822 | 0.013822 | 0.013822 | 0.0 | 0.07 Comm | 0.11859 | 0.11859 | 0.11859 | 0.0 | 0.59 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.01 Other | | 0.3076 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146910 ave 146910 max 146910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146910 Ave neighs/atom = 1266.47 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 : 487816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487816 -3.0459468 -3.0459468 4.5008923 -1.7034264 1.5494837 13.65662 -3.0459468 0 487900 -3.0460219 -3.0460219 -0.01975572 0.039881735 0.27012139 -0.36927028 -3.0460219 0 488000 -3.0460222 -3.0460222 -0.025144486 -0.100419 -0.038484557 0.063470105 -3.0460222 0 488100 -3.0460223 -3.0460223 0.0062142182 0.008908199 0.011568313 -0.0018338572 -3.0460223 0 488200 -3.0460223 -3.0460223 -0.00013796287 9.5285125e-05 0.00095501091 -0.0014641846 -3.0460223 0 488300 -3.0460223 -3.0460223 0.00026671643 0.00028386264 0.00018662658 0.00032966008 -3.0460223 0 488335 -3.0460223 -3.0460223 -1.9857711e-05 -0.00012827931 -4.4468076e-05 0.00011317426 -3.0460223 0 Loop time of 13.829 on 1 procs for 519 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04594677672 -3.04602225437 -3.04602225437 Force two-norm initial, final = 0.0196353 3.39551e-07 Force max component initial, final = 0.0187266 1.75966e-07 Final line search alpha, max atom move = 1 1.75966e-07 Iterations, force evaluations = 519 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.524 | 13.524 | 13.524 | 0.0 | 97.79 Neigh | 0.0082798 | 0.0082798 | 0.0082798 | 0.0 | 0.06 Comm | 0.099591 | 0.099591 | 0.099591 | 0.0 | 0.72 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.01 Other | | 0.1963 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146838 ave 146838 max 146838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146838 Ave neighs/atom = 1265.84 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 : 488335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488335 -3.0450842 -3.0450842 3.5600894 -1.3782095 1.1973374 10.86114 -3.0450842 0 488400 -3.0451312 -3.0451312 -0.26184568 -0.011299221 -0.062401448 -0.71183637 -3.0451312 0 488500 -3.0451326 -3.0451326 0.14577797 0.13769823 0.26065431 0.038981374 -3.0451326 0 488600 -3.0451326 -3.0451326 0.0065873268 -0.0026573945 -0.015060772 0.037480147 -3.0451326 0 488700 -3.0451327 -3.0451327 0.0078995272 0.037093411 0.051234786 -0.064629615 -3.0451327 0 488800 -3.0451327 -3.0451327 -0.01019092 -0.0039520578 -0.020904624 -0.0057160782 -3.0451327 0 488900 -3.0451327 -3.0451327 1.9850105e-05 -0.00043332212 0.00057404119 -8.1168754e-05 -3.0451327 0 489000 -3.0451327 -3.0451327 1.0715135e-05 1.1562999e-05 7.5532308e-06 1.3029175e-05 -3.0451327 0 489039 -3.0451327 -3.0451327 -3.8109124e-07 -6.3711572e-07 -1.8873383e-07 -3.1742418e-07 -3.0451327 0 Loop time of 19.0438 on 1 procs for 704 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 = -3.04508419934 -3.04513266839 -3.04513266839 Force two-norm initial, final = 0.0156157 2.40867e-09 Force max component initial, final = 0.0148978 8.74158e-10 Final line search alpha, max atom move = 0.5 4.37079e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.569 | 18.569 | 18.569 | 0.0 | 97.50 Neigh | 0.009449 | 0.009449 | 0.009449 | 0.0 | 0.05 Comm | 0.1618 | 0.1618 | 0.1618 | 0.0 | 0.85 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.01 Other | | 0.3027 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146914 ave 146914 max 146914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146914 Ave neighs/atom = 1266.5 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 : 489039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489039 -3.0444578 -3.0444578 2.5753085 -1.0124144 0.85378564 7.8845543 -3.0444578 0 489100 -3.044484 -3.044484 -0.064861909 -0.082189853 -0.039651311 -0.072744562 -3.044484 0 489200 -3.0444843 -3.0444843 0.086210621 0.11870381 0.074497351 0.065430701 -3.0444843 0 489300 -3.0444843 -3.0444843 -0.00016153535 -0.0015108067 -6.6891219e-05 0.0010930918 -3.0444843 0 489400 -3.0444843 -3.0444843 -7.9647373e-06 -0.00026442574 -4.8102409e-06 0.00024534177 -3.0444843 0 489429 -3.0444843 -3.0444843 1.3231044e-06 0.00011477076 -2.3769222e-05 -8.7032229e-05 -3.0444843 0 Loop time of 11.2821 on 1 procs for 390 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04445783131 -3.04448430704 -3.04448430704 Force two-norm initial, final = 0.0113439 3.09845e-07 Force max component initial, final = 0.0108176 1.57499e-07 Final line search alpha, max atom move = 0.5 7.87493e-08 Iterations, force evaluations = 390 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.976 | 10.976 | 10.976 | 0.0 | 97.29 Neigh | 0.024891 | 0.024891 | 0.024891 | 0.0 | 0.22 Comm | 0.058892 | 0.058892 | 0.058892 | 0.0 | 0.52 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.00 Other | | 0.2214 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146935 ave 146935 max 146935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146935 Ave neighs/atom = 1266.68 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 : 489429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489429 -3.0440679 -3.0440679 1.6066336 -0.62703689 0.53198949 4.9149481 -3.0440679 0 489500 -3.0440786 -3.0440786 -0.06382942 0.017573698 -0.36921753 0.16015557 -3.0440786 0 489600 -3.0440789 -3.0440789 -0.010946686 0.0082873965 0.0014811526 -0.042608607 -3.0440789 0 489700 -3.0440789 -3.0440789 0.018834439 0.0041739785 0.023681662 0.028647676 -3.0440789 0 489800 -3.0440789 -3.0440789 0.0013528079 0.0022768792 0.002924017 -0.0011424724 -3.0440789 0 489900 -3.0440789 -3.0440789 0.0014471956 0.0020295713 -0.0013018141 0.0036138296 -3.0440789 0 490000 -3.0440789 -3.0440789 0.00054804262 0.00061117877 0.0012361366 -0.00020318749 -3.0440789 0 490100 -3.0440789 -3.0440789 0.00036341948 7.0053713e-05 0.0004532543 0.00056695043 -3.0440789 0 490135 -3.0440789 -3.0440789 1.785084e-06 -1.0510108e-05 2.2416977e-05 -6.5516168e-06 -3.0440789 0 Loop time of 21.5464 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 = -3.04406785741 -3.04407894629 -3.04407894629 Force two-norm initial, final = 0.00708465 3.3557e-07 Force max component initial, final = 0.00674456 6.86933e-08 Final line search alpha, max atom move = 0.5 3.43467e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.052 | 21.052 | 21.052 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10565 | 0.10565 | 0.10565 | 0.0 | 0.49 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.00 Other | | 0.3867 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146877 ave 146877 max 146877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146877 Ave neighs/atom = 1266.18 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 : 490135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490135 -3.0439135 -3.0439135 0.65812797 -0.22926299 0.21293468 1.9907122 -3.0439135 0 490200 -3.0439161 -3.0439161 0.19231406 0.10511565 0.27623349 0.19559305 -3.0439161 0 490300 -3.0439162 -3.0439162 -0.0062578209 -0.013283844 0.022548272 -0.028037891 -3.0439162 0 490400 -3.0439162 -3.0439162 -0.022878025 -0.047082152 -0.008575434 -0.012976489 -3.0439162 0 490500 -3.0439162 -3.0439162 0.00062141974 0.0011900072 0.00025427625 0.00041997571 -3.0439162 0 490600 -3.0439162 -3.0439162 -7.7385131e-05 -3.8372725e-05 -0.0001466476 -4.7135072e-05 -3.0439162 0 490700 -3.0439162 -3.0439162 3.4806676e-05 2.593817e-05 2.3985476e-05 5.4496382e-05 -3.0439162 0 490800 -3.0439162 -3.0439162 -1.3842147e-06 -2.6378061e-06 -3.4795753e-07 -1.1668804e-06 -3.0439162 0 490833 -3.0439162 -3.0439162 6.4040883e-07 1.0877548e-06 -2.1795477e-07 1.0514265e-06 -3.0439162 0 Loop time of 21.7669 on 1 procs for 698 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04391346225 -3.04391620834 -3.04391620834 Force two-norm initial, final = 0.00291231 2.10179e-09 Force max component initial, final = 0.00273208 1.49293e-09 Final line search alpha, max atom move = 1 1.49293e-09 Iterations, force evaluations = 698 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.299 | 21.299 | 21.299 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13651 | 0.13651 | 0.13651 | 0.0 | 0.63 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.01 Other | | 0.3298 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146826 ave 146826 max 146826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146826 Ave neighs/atom = 1265.74 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 : 490833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490833 -3.043994 -3.043994 -0.28612546 0.13811957 -0.09005588 -0.90644008 -3.043994 0 490900 -3.0439954 -3.0439954 0.0020528819 0.057871394 0.02527018 -0.076982927 -3.0439954 0 491000 -3.0439954 -3.0439954 0.0011029549 0.0061118014 0.003743745 -0.0065466815 -3.0439954 0 491100 -3.0439954 -3.0439954 0.00077451813 0.0019401256 0.0020916561 -0.0017082273 -3.0439954 0 491185 -3.0439954 -3.0439954 5.1786807e-06 1.7894254e-05 2.2189578e-05 -2.454779e-05 -3.0439954 0 Loop time of 11.4036 on 1 procs for 352 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 = -3.04399395386 -3.04399542804 -3.04399542804 Force two-norm initial, final = 0.00142493 1.66433e-07 Force max component initial, final = 0.00124407 4.3398e-08 Final line search alpha, max atom move = 0.5 2.1699e-08 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.193 | 11.193 | 11.193 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042734 | 0.042734 | 0.042734 | 0.0 | 0.37 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.01 Other | | 0.1674 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146825 ave 146825 max 146825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146825 Ave neighs/atom = 1265.73 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 : 491185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491185 -3.0443098 -3.0443098 -1.2072059 0.49163024 -0.39176578 -3.7214823 -3.0443098 0 491200 -3.044316 -3.044316 0.1700729 0.069423979 0.16548519 0.27530953 -3.044316 0 491300 -3.0443168 -3.0443168 0.033621675 -0.034308351 0.10676256 0.028410816 -3.0443168 0 491400 -3.0443169 -3.0443169 0.010067403 0.016394558 0.0011974446 0.012610208 -3.0443169 0 491500 -3.0443169 -3.0443169 0.0052349006 0.0081831387 9.7668362e-05 0.0074238949 -3.0443169 0 491600 -3.0443169 -3.0443169 0.00035600338 0.00061430495 -0.0009499432 0.0014036484 -3.0443169 0 491700 -3.0443169 -3.0443169 0.00043875165 0.00063702428 0.00088686466 -0.00020763399 -3.0443169 0 491800 -3.0443169 -3.0443169 -4.8801667e-05 -4.9425846e-05 -4.5558851e-05 -5.1420303e-05 -3.0443169 0 491891 -3.0443169 -3.0443169 5.427025e-08 5.3993498e-08 7.0508541e-08 3.8308712e-08 -3.0443169 0 Loop time of 21.0787 on 1 procs for 706 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04430976585 -3.04431690609 -3.04431690609 Force two-norm initial, final = 0.00537462 2.13402e-09 Force max component initial, final = 0.00510755 4.51555e-10 Final line search alpha, max atom move = 0.5 2.25778e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.582 | 20.582 | 20.582 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13121 | 0.13121 | 0.13121 | 0.0 | 0.62 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.01 Other | | 0.3642 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146832 ave 146832 max 146832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146832 Ave neighs/atom = 1265.79 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 : 491891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491891 -3.044862 -3.044862 -2.103721 0.82137858 -0.68463543 -6.4479062 -3.044862 0 491900 -3.0448775 -3.0448775 -1.2925728 -3.515969 0.40435939 -0.76610891 -3.0448775 0 492000 -3.0448807 -3.0448807 0.090172542 -0.14541238 0.12184127 0.29408873 -3.0448807 0 492100 -3.0448812 -3.0448812 0.036355194 0.12646699 0.051858043 -0.069259452 -3.0448812 0 492200 -3.0448813 -3.0448813 -0.075571523 -0.082055819 -0.13491708 -0.0097416699 -3.0448813 0 492300 -3.0448814 -3.0448814 0.014653505 0.010490736 0.024569524 0.0089002561 -3.0448814 0 492400 -3.0448814 -3.0448814 -0.0033560228 -0.0055656553 -0.0022506573 -0.0022517557 -3.0448814 0 492500 -3.0448814 -3.0448814 0.0020617662 0.0024882381 0.00078047127 0.0029165893 -3.0448814 0 492600 -3.0448814 -3.0448814 -0.00032391018 -8.2879052e-05 -0.00048226437 -0.00040658713 -3.0448814 0 492616 -3.0448814 -3.0448814 0.00014923289 -7.4572455e-05 0.00027386107 0.00024841007 -3.0448814 0 Loop time of 22.7706 on 1 procs for 725 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04486199352 -3.04488144566 -3.04488144566 Force two-norm initial, final = 0.00927221 6.61691e-07 Force max component initial, final = 0.00884862 3.75772e-07 Final line search alpha, max atom move = 0.5 1.87886e-07 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.221 | 22.221 | 22.221 | 0.0 | 97.58 Neigh | 0.0053298 | 0.0053298 | 0.0053298 | 0.0 | 0.02 Comm | 0.19268 | 0.19268 | 0.19268 | 0.0 | 0.85 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.01 Other | | 0.3501 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146986 ave 146986 max 146986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146986 Ave neighs/atom = 1267.12 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 : 492616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492616 -3.0456506 -3.0456506 -2.949678 1.1201373 -0.96656138 -9.0026101 -3.0456506 0 492700 -3.0456879 -3.0456879 0.096283895 0.046356062 0.17617353 0.066322096 -3.0456879 0 492800 -3.0456883 -3.0456883 -0.012733737 0.009117763 -0.069043618 0.021724645 -3.0456883 0 492900 -3.0456883 -3.0456883 -0.001357283 0.015321244 -0.015709837 -0.003683256 -3.0456883 0 493000 -3.0456883 -3.0456883 -0.0016408352 -0.0048786873 -0.00090046855 0.00085665021 -3.0456883 0 493100 -3.0456883 -3.0456883 0.0011367603 0.0014971818 0.00085545868 0.0010576403 -3.0456883 0 493200 -3.0456883 -3.0456883 -6.4799338e-05 -0.00014991306 -3.7507827e-05 -6.9771244e-06 -3.0456883 0 493270 -3.0456883 -3.0456883 5.4431643e-06 4.4176143e-06 5.7343628e-06 6.1775159e-06 -3.0456883 0 Loop time of 18.1322 on 1 procs for 654 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 = -3.04565057923 -3.04568831045 -3.04568831045 Force two-norm initial, final = 0.0129347 1.32196e-08 Force max component initial, final = 0.0123525 8.47628e-09 Final line search alpha, max atom move = 1 8.47628e-09 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.667 | 17.667 | 17.667 | 0.0 | 97.44 Neigh | 0.017741 | 0.017741 | 0.017741 | 0.0 | 0.10 Comm | 0.13006 | 0.13006 | 0.13006 | 0.0 | 0.72 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0014997 | 0.0014997 | 0.0014997 | 0.0 | 0.01 Other | | 0.3153 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146990 ave 146990 max 146990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146990 Ave neighs/atom = 1267.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493270 -3.0466712 -3.0466712 -3.7313536 1.4124016 -1.2449083 -11.361554 -3.0466712 0 493300 -3.0467234 -3.0467234 0.27212285 -0.46669957 -0.4030367 1.6861048 -3.0467234 0 493400 -3.0467302 -3.0467302 0.35207447 0.36534026 0.084577705 0.60630544 -3.0467302 0 493500 -3.0467317 -3.0467317 0.10873077 0.16011476 -0.048564792 0.21464235 -3.0467317 0 493600 -3.0467319 -3.0467319 -0.059547071 -0.022542733 -0.11368236 -0.042416125 -3.0467319 0 493700 -3.0467319 -3.0467319 -0.0041638681 -0.0032918716 -0.00069224884 -0.0085074839 -3.0467319 0 493800 -3.0467319 -3.0467319 0.00013494125 0.00016175256 0.00016876279 7.4308395e-05 -3.0467319 0 493900 -3.0467319 -3.0467319 -3.7281157e-05 -0.00029754013 -4.7021854e-05 0.00023271852 -3.0467319 0 493970 -3.0467319 -3.0467319 7.9972948e-08 2.5902125e-07 1.1906709e-06 -1.2097733e-06 -3.0467319 0 Loop time of 19.9569 on 1 procs for 700 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 = -3.0466711646 -3.04673192593 -3.04673192593 Force two-norm initial, final = 0.0163251 3.28518e-09 Force max component initial, final = 0.0155857 1.65959e-09 Final line search alpha, max atom move = 1 1.65959e-09 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.359 | 19.359 | 19.359 | 0.0 | 97.01 Neigh | 0.0061169 | 0.0061169 | 0.0061169 | 0.0 | 0.03 Comm | 0.15086 | 0.15086 | 0.15086 | 0.0 | 0.76 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.00 Modify | 0.00963 | 0.00963 | 0.00963 | 0.0 | 0.05 Other | | 0.4303 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147094 ave 147094 max 147094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147094 Ave neighs/atom = 1268.05 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 : 493970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493970 -3.0479088 -3.0479088 -4.432729 1.6391361 -1.5212543 -13.416069 -3.0479088 0 494000 -3.047985 -3.047985 -0.34610784 -1.2166636 0.11237628 0.065963847 -3.047985 0 494100 -3.0479946 -3.0479946 -0.097948113 -0.3125838 0.15602068 -0.13728122 -3.0479946 0 494200 -3.0479949 -3.0479949 -0.014031498 -0.025377842 0.0044012202 -0.021117873 -3.0479949 0 494300 -3.0479949 -3.0479949 -0.0045501979 -0.0070056009 -0.0015861529 -0.0050588399 -3.0479949 0 494400 -3.0479949 -3.0479949 -0.0019282947 -0.0015459954 0.0010280654 -0.005266954 -3.0479949 0 494500 -3.0479949 -3.0479949 -0.0012313304 -0.0013455948 -0.0026318504 0.00028345386 -3.0479949 0 494600 -3.0479949 -3.0479949 -0.00034094425 -0.00037287293 9.7622407e-05 -0.00074758224 -3.0479949 0 494676 -3.0479949 -3.0479949 5.0437337e-09 3.4314912e-07 -1.779086e-07 -1.5010932e-07 -3.0479949 0 Loop time of 23.0204 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 = -3.04790884653 -3.04799490949 -3.04799490949 Force two-norm initial, final = 0.0192804 1.34928e-08 Force max component initial, final = 0.0183988 2.92523e-09 Final line search alpha, max atom move = 0.5 1.46262e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.21 | 22.21 | 22.21 | 0.0 | 96.48 Neigh | 0.0060251 | 0.0060251 | 0.0060251 | 0.0 | 0.03 Comm | 0.30379 | 0.30379 | 0.30379 | 0.0 | 1.32 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.0022407 | 0.0022407 | 0.0022407 | 0.0 | 0.01 Other | | 0.4975 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147126 ave 147126 max 147126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147126 Ave neighs/atom = 1268.33 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 : 494676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494676 -3.0493288 -3.0493288 -5.0007965 1.7899283 -1.7831718 -15.009146 -3.0493288 0 494700 -3.049423 -3.049423 -0.88161974 -0.17712156 -3.2981998 0.8304622 -3.049423 0 494800 -3.0494355 -3.0494355 -0.2731534 -0.64943399 0.10968304 -0.27970924 -3.0494355 0 494900 -3.0494377 -3.0494377 -0.024253962 0.1299148 -0.14394511 -0.058731573 -3.0494377 0 495000 -3.0494378 -3.0494378 0.00020227287 -0.071636924 0.021638121 0.050605621 -3.0494378 0 495100 -3.0494379 -3.0494379 0.03668974 0.072349567 0.051078411 -0.01335876 -3.0494379 0 495200 -3.0494379 -3.0494379 0.00074456508 0.0012067282 0.0013343117 -0.00030734468 -3.0494379 0 495300 -3.0494379 -3.0494379 2.241188e-05 5.5448988e-05 1.5099987e-05 -3.3133342e-06 -3.0494379 0 495400 -3.0494379 -3.0494379 -1.7079058e-07 -1.7871976e-07 -1.6389633e-07 -1.6975566e-07 -3.0494379 0 495477 -3.0494379 -3.0494379 1.042908e-08 2.360328e-08 2.0060844e-08 -1.2376884e-08 -3.0494379 0 Loop time of 28.0798 on 1 procs for 801 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04932883013 -3.04943789394 -3.04943789394 Force two-norm initial, final = 0.021574 5.56543e-11 Force max component initial, final = 0.0205767 3.23437e-11 Final line search alpha, max atom move = 0.5 1.61718e-11 Iterations, force evaluations = 801 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.324 | 27.324 | 27.324 | 0.0 | 97.31 Neigh | 0.0094037 | 0.0094037 | 0.0094037 | 0.0 | 0.03 Comm | 0.24957 | 0.24957 | 0.24957 | 0.0 | 0.89 Output | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.00 Modify | 0.0022604 | 0.0022604 | 0.0022604 | 0.0 | 0.01 Other | | 0.4934 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147182 ave 147182 max 147182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147182 Ave neighs/atom = 1268.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495477 -3.0508608 -3.0508608 -5.265189 1.8993152 -1.975039 -15.719843 -3.0508608 0 495500 -3.0509658 -3.0509658 -0.6937852 -0.17417595 -1.1452812 -0.76189846 -3.0509658 0 495600 -3.0509797 -3.0509797 0.1697354 0.24488739 0.5473114 -0.28299258 -3.0509797 0 495700 -3.0509819 -3.0509819 0.11743375 0.16755224 0.38591351 -0.20116449 -3.0509819 0 495800 -3.0509825 -3.0509825 0.018266669 -0.028016158 0.067392061 0.015424103 -3.0509825 0 495900 -3.0509826 -3.0509826 -0.013234216 0.00057942656 -0.019842632 -0.020439442 -3.0509826 0 496000 -3.0509826 -3.0509826 0.013180768 0.0091777128 0.014821528 0.015543062 -3.0509826 0 496100 -3.0509826 -3.0509826 -0.0077661092 -0.0045062294 -0.0093373903 -0.009454708 -3.0509826 0 496200 -3.0509826 -3.0509826 0.014071858 0.011708432 0.015317506 0.015189635 -3.0509826 0 496300 -3.0509826 -3.0509826 0.0010662738 0.00078559469 0.00036008778 0.0020531388 -3.0509826 0 496400 -3.0509826 -3.0509826 5.9373352e-05 -0.00014324695 -2.3705539e-05 0.00034507254 -3.0509826 0 496500 -3.0509826 -3.0509826 -5.7201306e-05 -0.00019783943 -0.00035267465 0.00037891016 -3.0509826 0 496531 -3.0509826 -3.0509826 -1.3276926e-06 -4.6648723e-06 -1.4130127e-07 8.2309576e-07 -3.0509826 0 Loop time of 42.4236 on 1 procs for 1054 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 = -3.05086075643 -3.05098261557 -3.05098261557 Force two-norm initial, final = 0.0226232 4.14047e-08 Force max component initial, final = 0.021543 9.53344e-09 Final line search alpha, max atom move = 0.5 4.76672e-09 Iterations, force evaluations = 1054 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.266 | 41.266 | 41.266 | 0.0 | 97.27 Neigh | 0.027462 | 0.027462 | 0.027462 | 0.0 | 0.06 Comm | 0.38163 | 0.38163 | 0.38163 | 0.0 | 0.90 Output | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.00 Modify | 0.018258 | 0.018258 | 0.018258 | 0.0 | 0.04 Other | | 0.7291 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147243 ave 147243 max 147243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147243 Ave neighs/atom = 1269.34 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 : 496531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496531 -3.0523779 -3.0523779 -5.0866282 1.9315669 -2.0518446 -15.139607 -3.0523779 0 496600 -3.0524885 -3.0524885 0.14396522 0.18448392 -0.30081784 0.54822957 -3.0524885 0 496700 -3.0524923 -3.0524923 -0.1216459 -0.29897328 0.044559185 -0.11052362 -3.0524923 0 496800 -3.0524927 -3.0524927 0.13674435 0.069474026 0.16918591 0.17157312 -3.0524927 0 496900 -3.0524928 -3.0524928 0.068320672 0.082951057 0.016039328 0.10597163 -3.0524928 0 497000 -3.0524928 -3.0524928 0.00086834419 0.024366805 0.0084495219 -0.030211295 -3.0524928 0 497100 -3.0524928 -3.0524928 -0.0016833442 -0.0012668795 -0.001825539 -0.0019576141 -3.0524928 0 497200 -3.0524928 -3.0524928 7.9608211e-06 -8.7606421e-06 -3.8449732e-06 3.6488079e-05 -3.0524928 0 497251 -3.0524928 -3.0524928 -6.5364546e-06 -1.1885689e-06 -2.3721397e-07 -1.8183581e-05 -3.0524928 0 Loop time of 28.8626 on 1 procs for 720 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 = -3.05237785896 -3.05249284087 -3.05249284087 Force two-norm initial, final = 0.0218399 3.15429e-08 Force max component initial, final = 0.0207398 2.49114e-08 Final line search alpha, max atom move = 0.5 1.24557e-08 Iterations, force evaluations = 720 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.085 | 28.085 | 28.085 | 0.0 | 97.31 Neigh | 0.0092802 | 0.0092802 | 0.0092802 | 0.0 | 0.03 Comm | 0.29623 | 0.29623 | 0.29623 | 0.0 | 1.03 Output | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.00 Modify | 0.0022004 | 0.0022004 | 0.0022004 | 0.0 | 0.01 Other | | 0.4695 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147078 ave 147078 max 147078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147078 Ave neighs/atom = 1267.91 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 : 497251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497251 -3.0536809 -3.0536809 -4.2995745 1.8248571 -1.999256 -12.724325 -3.0536809 0 497300 -3.0537612 -3.0537612 -0.19459515 -0.29021683 -0.074370192 -0.21919843 -3.0537612 0 497400 -3.0537641 -3.0537641 0.030085241 0.048008709 0.0014856905 0.040761323 -3.0537641 0 497500 -3.0537642 -3.0537642 -0.0090483179 -0.02440821 -0.0013958292 -0.001340915 -3.0537642 0 497600 -3.0537642 -3.0537642 -0.0024183796 0.0022419503 -0.0045576298 -0.0049394593 -3.0537642 0 497619 -3.0537642 -3.0537642 -1.3943323e-06 -0.00023994205 0.00036090906 -0.00012515001 -3.0537642 0 Loop time of 14.8294 on 1 procs for 368 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 = -3.05368086757 -3.05376415535 -3.05376415535 Force two-norm initial, final = 0.0184605 7.22686e-07 Force max component initial, final = 0.0174248 4.9413e-07 Final line search alpha, max atom move = 0.5 2.47065e-07 Iterations, force evaluations = 368 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.494 | 14.494 | 14.494 | 0.0 | 97.74 Neigh | 0.0099728 | 0.0099728 | 0.0099728 | 0.0 | 0.07 Comm | 0.14617 | 0.14617 | 0.14617 | 0.0 | 0.99 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.01 Other | | 0.1779 | | | 1.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147106 ave 147106 max 147106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147106 Ave neighs/atom = 1268.16 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 : 497619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497619 -3.0545126 -3.0545126 -2.6831808 1.5916218 -1.683645 -7.9575192 -3.0545126 0 497700 -3.0545485 -3.0545485 -0.095067262 -0.058892034 -0.3672985 0.14098875 -3.0545485 0 497800 -3.0545499 -3.0545499 -0.0081068196 -0.098416091 -0.021968796 0.096064428 -3.0545499 0 497900 -3.05455 -3.05455 0.031327335 -0.093223132 0.029955752 0.15724938 -3.05455 0 498000 -3.0545501 -3.0545501 -0.043961878 -0.039320129 -0.022915525 -0.069649982 -3.0545501 0 498100 -3.0545501 -3.0545501 -0.0016572384 -0.0033366267 -0.0037358799 0.0021007915 -3.0545501 0 498145 -3.0545501 -3.0545501 4.6917048e-06 0.00048323782 0.00024443868 -0.00071360139 -3.0545501 0 Loop time of 21.2862 on 1 procs for 526 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 = -3.05451258513 -3.0545501454 -3.0545501454 Force two-norm initial, final = 0.0118098 1.35615e-06 Force max component initial, final = 0.0108939 9.76972e-07 Final line search alpha, max atom move = 1 9.76972e-07 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.612 | 20.612 | 20.612 | 0.0 | 96.83 Neigh | 0.025282 | 0.025282 | 0.025282 | 0.0 | 0.12 Comm | 0.20438 | 0.20438 | 0.20438 | 0.0 | 0.96 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.01 Other | | 0.4429 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147190 ave 147190 max 147190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147190 Ave neighs/atom = 1268.88 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498145 -3.054635 -3.054635 -0.28327531 1.227855 -1.1136185 -0.96406246 -3.054635 0 498200 -3.0546448 -3.0546448 0.15218861 0.1752054 0.20243173 0.078928697 -3.0546448 0 498300 -3.0546453 -3.0546453 -0.015831104 0.0055092128 -0.0032993259 -0.049703198 -3.0546453 0 498400 -3.0546453 -3.0546453 0.026730152 0.051154226 0.040007928 -0.010971698 -3.0546453 0 498500 -3.0546453 -3.0546453 -4.1552115e-06 -7.2574371e-06 9.7901366e-07 -6.1872112e-06 -3.0546453 0 Loop time of 14.3444 on 1 procs for 355 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 = -3.05463498257 -3.0546453369 -3.0546453369 Force two-norm initial, final = 0.00316217 2.49129e-07 Force max component initial, final = 0.00168064 5.28802e-08 Final line search alpha, max atom move = 0.5 2.64401e-08 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.814 | 13.814 | 13.814 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12795 | 0.12795 | 0.12795 | 0.0 | 0.89 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.01 Other | | 0.4014 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 498500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498500 -3.0539581 -3.0539581 2.4640676 0.68421381 -0.38778626 7.0957753 -3.0539581 0 498600 -3.0539888 -3.0539888 0.27050202 0.32512165 -0.083937188 0.5703216 -3.0539888 0 498700 -3.0539896 -3.0539896 0.057818439 0.097603276 0.020358798 0.055493244 -3.0539896 0 498800 -3.0539898 -3.0539898 0.043649314 -0.0096289772 0.10893013 0.031646794 -3.0539898 0 498900 -3.0539899 -3.0539899 -0.014644741 0.004681442 -0.058364779 0.0097491148 -3.0539899 0 499000 -3.0539899 -3.0539899 -0.015362082 -0.0083999508 -0.011221655 -0.02646464 -3.0539899 0 499100 -3.0539899 -3.0539899 -0.00056257601 0.00076051737 -0.0003094481 -0.0021387973 -3.0539899 0 499200 -3.0539899 -3.0539899 -0.00024177064 0.00010103823 -0.00030724324 -0.00051910692 -3.0539899 0 499206 -3.0539899 -3.0539899 6.5322976e-08 7.8369829e-07 -1.1533933e-08 -5.7619543e-07 -3.0539899 0 Loop time of 28.7454 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 = -3.05395809886 -3.05398992161 -3.05398992161 Force two-norm initial, final = 0.010297 1.45865e-07 Force max component initial, final = 0.00971225 2.86316e-08 Final line search alpha, max atom move = 0.5 1.43158e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.88 | 27.88 | 27.88 | 0.0 | 96.99 Neigh | 0.018954 | 0.018954 | 0.018954 | 0.0 | 0.07 Comm | 0.28202 | 0.28202 | 0.28202 | 0.0 | 0.98 Output | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.00 Modify | 0.0021763 | 0.0021763 | 0.0021763 | 0.0 | 0.01 Other | | 0.5613 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147198 ave 147198 max 147198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147198 Ave neighs/atom = 1268.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499206 -3.0526128 -3.0526128 4.9707714 0.10395274 0.33831371 14.470048 -3.0526128 0 499300 -3.0527068 -3.0527068 -0.19551942 0.17254037 -0.85990882 0.1008102 -3.0527068 0 499400 -3.0527072 -3.0527072 0.016447469 0.023853753 -0.0051796768 0.030668331 -3.0527072 0 499500 -3.0527072 -3.0527072 0.0012807037 0.0017108866 0.00098783231 0.0011433923 -3.0527072 0 499576 -3.0527072 -3.0527072 -1.3124158e-05 2.0681006e-05 -1.7027028e-06 -5.8350776e-05 -3.0527072 0 Loop time of 15.2949 on 1 procs for 370 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 = -3.05261278033 -3.0527072101 -3.0527072101 Force two-norm initial, final = 0.0206087 3.24478e-07 Force max component initial, final = 0.0198086 7.98735e-08 Final line search alpha, max atom move = 0.5 3.99368e-08 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.741 | 14.741 | 14.741 | 0.0 | 96.38 Neigh | 0.042166 | 0.042166 | 0.042166 | 0.0 | 0.28 Comm | 0.14877 | 0.14877 | 0.14877 | 0.0 | 0.97 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.01 Other | | 0.362 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147102 ave 147102 max 147102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147102 Ave neighs/atom = 1268.12 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 : 499576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499576 -3.0508749 -3.0508749 6.6258482 -0.54311068 0.85144602 19.569209 -3.0508749 0 499600 -3.0510204 -3.0510204 -2.3407319 -1.0083048 -4.0200741 -1.9938168 -3.0510204 0 499700 -3.0510329 -3.0510329 0.69880556 0.87658666 0.42337159 0.79645842 -3.0510329 0 499800 -3.0510332 -3.0510332 -0.00092731499 0.0036916995 -0.044475694 0.03800205 -3.0510332 0 499900 -3.0510332 -3.0510332 -0.0043091735 -0.0025201853 -0.0049577642 -0.005449571 -3.0510332 0 500000 -3.0510332 -3.0510332 1.0223837e-05 8.9174755e-05 3.943904e-05 -9.7942285e-05 -3.0510332 0 500100 -3.0510332 -3.0510332 -2.0354318e-06 7.4784656e-07 -6.6336185e-07 -6.19078e-06 -3.0510332 0 500123 -3.0510332 -3.0510332 1.1078411e-06 2.6054681e-08 -4.2423767e-07 3.7217062e-06 -3.0510332 0 Loop time of 23.3924 on 1 procs for 547 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 = -3.05087490347 -3.05103323522 -3.05103323522 Force two-norm initial, final = 0.027837 6.42724e-09 Force max component initial, final = 0.026797 5.09593e-09 Final line search alpha, max atom move = 0.5 2.54796e-09 Iterations, force evaluations = 547 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.571 | 22.571 | 22.571 | 0.0 | 96.49 Neigh | 0.036291 | 0.036291 | 0.036291 | 0.0 | 0.16 Comm | 0.22263 | 0.22263 | 0.22263 | 0.0 | 0.95 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.00 Modify | 0.0018718 | 0.0018718 | 0.0018718 | 0.0 | 0.01 Other | | 0.5599 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147050 ave 147050 max 147050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147050 Ave neighs/atom = 1267.67 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 : 500123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500123 -3.0490181 -3.0490181 7.352272 -1.0555215 1.1399654 21.972372 -3.0490181 0 500200 -3.0492083 -3.0492083 -0.29551012 0.3761003 -0.53632964 -0.72630102 -3.0492083 0 500300 -3.0492092 -3.0492092 -0.075416737 -0.1423958 -0.11881859 0.034964178 -3.0492092 0 500400 -3.0492095 -3.0492095 -0.043986379 0.034398806 -0.072209605 -0.094148337 -3.0492095 0 500500 -3.0492097 -3.0492097 0.019866638 0.084916387 0.08155617 -0.10687264 -3.0492097 0 500600 -3.0492097 -3.0492097 -0.0003628936 0.0017534783 0.0021470019 -0.0049891609 -3.0492097 0 500700 -3.0492097 -3.0492097 -0.00023287345 0.0012384448 0.00080910084 -0.002746166 -3.0492097 0 500800 -3.0492097 -3.0492097 -0.00050972265 0.0001013153 0.00038754553 -0.0020180288 -3.0492097 0 500838 -3.0492097 -3.0492097 -1.4739553e-05 -0.0001637907 8.4385928e-05 3.5186112e-05 -3.0492097 0 Loop time of 30.6817 on 1 procs for 715 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 = -3.04901805137 -3.04920967776 -3.04920967776 Force two-norm initial, final = 0.0312652 3.22965e-07 Force max component initial, final = 0.0300998 2.24506e-07 Final line search alpha, max atom move = 0.5 1.12253e-07 Iterations, force evaluations = 715 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.714 | 29.714 | 29.714 | 0.0 | 96.85 Neigh | 0.015695 | 0.015695 | 0.015695 | 0.0 | 0.05 Comm | 0.30577 | 0.30577 | 0.30577 | 0.0 | 1.00 Output | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.00 Modify | 0.0023625 | 0.0023625 | 0.0023625 | 0.0 | 0.01 Other | | 0.6434 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147042 ave 147042 max 147042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147042 Ave neighs/atom = 1267.6 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 : 500838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500838 -3.0472292 -3.0472292 7.3036465 -1.3983209 1.2273294 22.081931 -3.0472292 0 500900 -3.0474162 -3.0474162 0.2251317 0.16489197 0.15968403 0.35081911 -3.0474162 0 501000 -3.047419 -3.047419 -0.021490548 -0.019986907 -0.035877809 -0.0086069293 -3.047419 0 501100 -3.047419 -3.047419 0.040670704 0.055309448 0.025700173 0.041002491 -3.047419 0 501200 -3.0474191 -3.0474191 0.000966169 0.00065413629 0.0016086094 0.00063576134 -3.0474191 0 501300 -3.0474191 -3.0474191 7.433104e-05 7.05326e-05 6.7131228e-05 8.5329293e-05 -3.0474191 0 501400 -3.0474191 -3.0474191 8.2399155e-06 7.2478097e-06 -2.2792762e-06 1.9751213e-05 -3.0474191 0 501500 -3.0474191 -3.0474191 -1.0768975e-06 -1.5658125e-05 -7.8710401e-06 2.0298473e-05 -3.0474191 0 501544 -3.0474191 -3.0474191 2.508235e-09 -3.8068764e-08 4.1097249e-08 4.4962194e-09 -3.0474191 0 Loop time of 30.7432 on 1 procs for 706 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04722916422 -3.04741905242 -3.04741905242 Force two-norm initial, final = 0.0314392 2.02006e-09 Force max component initial, final = 0.0302636 4.42631e-10 Final line search alpha, max atom move = 0.5 2.21315e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.758 | 29.758 | 29.758 | 0.0 | 96.80 Neigh | 0.016678 | 0.016678 | 0.016678 | 0.0 | 0.05 Comm | 0.34542 | 0.34542 | 0.34542 | 0.0 | 1.12 Output | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.00 Modify | 0.0023217 | 0.0023217 | 0.0023217 | 0.0 | 0.01 Other | | 0.6199 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146978 ave 146978 max 146978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146978 Ave neighs/atom = 1267.05 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 : 501544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501544 -3.0466064 -3.0466064 3.062976 0.66659602 -0.73523068 9.2575627 -3.0466064 0 501600 -3.0466413 -3.0466413 0.13870696 0.10965244 0.6397466 -0.33327816 -3.0466413 0 501700 -3.0466416 -3.0466416 0.013330767 0.015855028 -0.0060904955 0.030227769 -3.0466416 0 501800 -3.0466416 -3.0466416 -0.0049894828 -0.0064589027 -0.0062591388 -0.0022504069 -3.0466416 0 501897 -3.0466416 -3.0466416 -5.9312415e-06 0.00010014342 -7.3159478e-05 -4.4777663e-05 -3.0466416 0 Loop time of 13.9695 on 1 procs for 353 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 = -3.04660640915 -3.04664162264 -3.04664162264 Force two-norm initial, final = 0.013201 2.28856e-07 Force max component initial, final = 0.0126935 1.37339e-07 Final line search alpha, max atom move = 0.5 6.86697e-08 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.587 | 13.587 | 13.587 | 0.0 | 97.26 Neigh | 0.018677 | 0.018677 | 0.018677 | 0.0 | 0.13 Comm | 0.10481 | 0.10481 | 0.10481 | 0.0 | 0.75 Output | 0.016993 | 0.016993 | 0.016993 | 0.0 | 0.12 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.01 Other | | 0.2414 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146918 ave 146918 max 146918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146918 Ave neighs/atom = 1266.53 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 : 501897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501897 -3.0448141 -3.0448141 6.8487816 -1.4194166 0.91867301 21.047089 -3.0448141 0 501900 -3.0448355 -3.0448355 8.0585133 3.4764376 2.2513863 18.447716 -3.0448355 0 502000 -3.0449839 -3.0449839 0.15633976 0.2451243 0.12003272 0.10386226 -3.0449839 0 502100 -3.0449842 -3.0449842 -0.0092488224 0.0062764809 0.046412754 -0.080435702 -3.0449842 0 502200 -3.0449842 -3.0449842 -0.06588273 -0.064533152 -0.039224337 -0.0938907 -3.0449842 0 502300 -3.0449843 -3.0449843 0.0027626001 0.0082574209 -2.6201271e-05 5.658079e-05 -3.0449843 0 502400 -3.0449843 -3.0449843 -0.00041195027 -0.000792835 9.1415566e-05 -0.00053443139 -3.0449843 0 502497 -3.0449843 -3.0449843 0.00012972631 0.00029181427 -6.5158684e-05 0.00016252333 -3.0449843 0 Loop time of 24.036 on 1 procs for 600 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 = -3.04481410712 -3.04498426864 -3.04498426864 Force two-norm initial, final = 0.0299454 4.68701e-07 Force max component initial, final = 0.0288649 4.00422e-07 Final line search alpha, max atom move = 1 4.00422e-07 Iterations, force evaluations = 600 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.297 | 23.297 | 23.297 | 0.0 | 96.93 Neigh | 0.042629 | 0.042629 | 0.042629 | 0.0 | 0.18 Comm | 0.17211 | 0.17211 | 0.17211 | 0.0 | 0.72 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.0016491 | 0.0016491 | 0.0016491 | 0.0 | 0.01 Other | | 0.5218 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146826 ave 146826 max 146826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146826 Ave neighs/atom = 1265.74 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 : 502497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502497 -3.0434163 -3.0434163 5.9497687 -1.4448906 0.83509945 18.459097 -3.0434163 0 502500 -3.0434327 -3.0434327 7.0686693 3.0448058 1.912578 16.248624 -3.0434327 0 502600 -3.0435459 -3.0435459 0.39140685 1.0209124 -0.035890412 0.18919856 -3.0435459 0 502700 -3.0435476 -3.0435476 -0.031330761 0.062785724 -0.18884019 0.032062182 -3.0435476 0 502800 -3.0435477 -3.0435477 -0.014674167 0.058194403 -0.071628014 -0.03058889 -3.0435477 0 502900 -3.0435477 -3.0435477 -0.024491253 -0.043639588 -0.02692341 -0.0029107613 -3.0435477 0 503000 -3.0435477 -3.0435477 -0.0061062528 -0.0058563869 -0.0036608255 -0.008801546 -3.0435477 0 503100 -3.0435477 -3.0435477 -1.5706999e-05 2.3849049e-05 -2.8069792e-05 -4.2900255e-05 -3.0435477 0 503200 -3.0435477 -3.0435477 8.3114402e-08 7.2881597e-08 2.5377272e-07 -7.7311106e-08 -3.0435477 0 503202 -3.0435477 -3.0435477 -4.8138353e-08 5.0953958e-07 -9.5545015e-07 3.0149552e-07 -3.0435477 0 Loop time of 28.4406 on 1 procs for 705 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 = -3.04341627115 -3.04354772511 -3.04354772511 Force two-norm initial, final = 0.0262793 1.67334e-09 Force max component initial, final = 0.0253271 1.31142e-09 Final line search alpha, max atom move = 0.5 6.5571e-10 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.617 | 27.617 | 27.617 | 0.0 | 97.11 Neigh | 0.039303 | 0.039303 | 0.039303 | 0.0 | 0.14 Comm | 0.31963 | 0.31963 | 0.31963 | 0.0 | 1.12 Output | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.00 Modify | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 0.01 Other | | 0.4618 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146662 ave 146662 max 146662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146662 Ave neighs/atom = 1264.33 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 : 503202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503202 -3.042256 -3.042256 4.9599229 -1.3474153 0.71926567 15.507918 -3.042256 0 503300 -3.0423439 -3.0423439 -0.41081685 -0.56434988 -0.61214637 -0.05595429 -3.0423439 0 503400 -3.0423483 -3.0423483 -0.14037233 0.090067932 -0.27782807 -0.23335684 -3.0423483 0 503500 -3.0423494 -3.0423494 -0.05704169 0.0033857211 -0.11269535 -0.061815438 -3.0423494 0 503600 -3.0423498 -3.0423498 0.025682542 0.0095237733 0.03191168 0.035612172 -3.0423498 0 503700 -3.0423498 -3.0423498 0.0027249434 0.015791886 -0.011379735 0.0037626798 -3.0423498 0 503800 -3.0423498 -3.0423498 -0.0069891742 -0.0051698603 -0.0077159724 -0.00808169 -3.0423498 0 503900 -3.0423498 -3.0423498 -3.7973657e-05 -7.0405953e-05 5.3131356e-05 -9.6646374e-05 -3.0423498 0 504000 -3.0423498 -3.0423498 -2.7892395e-05 7.6284573e-05 -5.7216296e-05 -0.00010274546 -3.0423498 0 504100 -3.0423498 -3.0423498 -4.5073559e-06 -4.9253652e-06 -9.870696e-06 1.2739934e-06 -3.0423498 0 504200 -3.0423498 -3.0423498 -1.8437615e-05 -1.6478077e-05 -1.8576376e-06 -3.6977129e-05 -3.0423498 0 504259 -3.0423498 -3.0423498 -2.6596822e-09 1.2039778e-07 -1.785352e-07 5.0158375e-08 -3.0423498 0 Loop time of 42.9969 on 1 procs for 1057 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 = -3.0422560352 -3.04234983586 -3.04234983586 Force two-norm initial, final = 0.0220915 7.36238e-09 Force max component initial, final = 0.0212866 1.51126e-09 Final line search alpha, max atom move = 0.5 7.55629e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.951 | 41.951 | 41.951 | 0.0 | 97.57 Neigh | 0.015296 | 0.015296 | 0.015296 | 0.0 | 0.04 Comm | 0.27916 | 0.27916 | 0.27916 | 0.0 | 0.65 Output | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.00 Modify | 0.0039296 | 0.0039296 | 0.0039296 | 0.0 | 0.01 Other | | 0.7466 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146558 ave 146558 max 146558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146558 Ave neighs/atom = 1263.43 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 : 504259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504259 -3.0413322 -3.0413322 3.9506331 -1.1586995 0.57188138 12.438717 -3.0413322 0 504300 -3.0413898 -3.0413898 0.26636426 1.4156241 0.77130927 -1.3878406 -3.0413898 0 504400 -3.0413933 -3.0413933 0.076022209 0.023013894 0.094021858 0.11103088 -3.0413933 0 504500 -3.0413935 -3.0413935 -0.041639017 -0.10355421 -0.03520167 0.013838827 -3.0413935 0 504600 -3.0413935 -3.0413935 -0.0080933818 -0.013075182 0.014660483 -0.025865447 -3.0413935 0 504700 -3.0413935 -3.0413935 0.00054233897 0.0012448639 0.002866215 -0.002484062 -3.0413935 0 504800 -3.0413935 -3.0413935 3.5508828e-05 9.4419211e-05 8.6903323e-05 -7.4796049e-05 -3.0413935 0 504900 -3.0413935 -3.0413935 -3.6411939e-07 9.9849111e-07 -3.4954064e-07 -1.7413086e-06 -3.0413935 0 504965 -3.0413935 -3.0413935 -3.8467006e-10 1.4901841e-09 -1.8239858e-09 -8.2020851e-10 -3.0413935 0 Loop time of 27.3513 on 1 procs for 706 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 = -3.04133221854 -3.04139350409 -3.04139350409 Force two-norm initial, final = 0.017728 4.01382e-11 Force max component initial, final = 0.0170798 8.95509e-12 Final line search alpha, max atom move = 0.5 4.47755e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.553 | 26.553 | 26.553 | 0.0 | 97.08 Neigh | 0.021396 | 0.021396 | 0.021396 | 0.0 | 0.08 Comm | 0.16933 | 0.16933 | 0.16933 | 0.0 | 0.62 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.01 Other | | 0.6058 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146506 ave 146506 max 146506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146506 Ave neighs/atom = 1262.98 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 : 504965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504965 -3.0406393 -3.0406393 2.9427881 -0.92269992 0.42030466 9.3307595 -3.0406393 0 505000 -3.0406722 -3.0406722 -1.09354 -0.5973377 -1.3392493 -1.3440329 -3.0406722 0 505100 -3.0406747 -3.0406747 0.13689592 0.1179034 0.2167662 0.076018164 -3.0406747 0 505200 -3.0406748 -3.0406748 -0.0044442357 -0.0049335249 -0.021840846 0.013441664 -3.0406748 0 505300 -3.0406748 -3.0406748 -0.0038465008 -0.0029253372 0.0025891993 -0.011203365 -3.0406748 0 505400 -3.0406748 -3.0406748 -0.00056682325 -0.0013794887 -0.0012281732 0.00090719212 -3.0406748 0 505500 -3.0406748 -3.0406748 -6.6915445e-05 -5.2993006e-05 -0.00011408652 -3.3666807e-05 -3.0406748 0 505600 -3.0406748 -3.0406748 -4.8579396e-06 -4.3359977e-06 -6.6750916e-06 -3.5627296e-06 -3.0406748 0 505671 -3.0406748 -3.0406748 2.6722561e-09 2.2849395e-09 3.8984675e-09 1.8333613e-09 -3.0406748 0 Loop time of 26.7108 on 1 procs for 706 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 = -3.04063933345 -3.04067481725 -3.04067481725 Force two-norm initial, final = 0.0133099 2.28687e-10 Force max component initial, final = 0.0128159 5.07499e-11 Final line search alpha, max atom move = 0.5 2.53749e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.101 | 26.101 | 26.101 | 0.0 | 97.72 Neigh | 0.010483 | 0.010483 | 0.010483 | 0.0 | 0.04 Comm | 0.19043 | 0.19043 | 0.19043 | 0.0 | 0.71 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 0.01 Other | | 0.4066 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146469 ave 146469 max 146469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146469 Ave neighs/atom = 1262.66 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 : 505671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505671 -3.0401712 -3.0401712 1.9958082 -0.63037575 0.29737106 6.3204294 -3.0401712 0 505700 -3.0401869 -3.0401869 0.050718725 -0.091438885 0.31382987 -0.070234812 -3.0401869 0 505800 -3.0401881 -3.0401881 -0.094248794 -0.10387651 -0.03574323 -0.14312665 -3.0401881 0 505900 -3.0401882 -3.0401882 -0.0018444723 -0.0037267999 -0.0061994225 0.0043928057 -3.0401882 0 506000 -3.0401882 -3.0401882 0.001385372 0.0010457451 0.0010008343 0.0021095366 -3.0401882 0 506100 -3.0401882 -3.0401882 0.00015327333 0.0001109347 0.00010926005 0.00023962525 -3.0401882 0 506117 -3.0401882 -3.0401882 -0.00043584558 -0.00039012855 -0.00043429658 -0.00048311162 -3.0401882 0 Loop time of 16.1646 on 1 procs for 446 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04017115646 -3.04018816379 -3.04018816379 Force two-norm initial, final = 0.00902448 1.0478e-06 Force max component initial, final = 0.00868311 6.63707e-07 Final line search alpha, max atom move = 1 6.63707e-07 Iterations, force evaluations = 446 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.783 | 15.783 | 15.783 | 0.0 | 97.64 Neigh | 0.0050068 | 0.0050068 | 0.0050068 | 0.0 | 0.03 Comm | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.93 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.01 Other | | 0.2237 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146473 ave 146473 max 146473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146473 Ave neighs/atom = 1262.7 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506117 -3.039923 -3.039923 1.0650137 -0.33482712 0.15978981 3.3700783 -3.039923 0 506200 -3.0399286 -3.0399286 0.05991196 -0.11809563 0.10280047 0.19503105 -3.0399286 0 506300 -3.0399287 -3.0399287 -0.04733107 0.0052381304 -0.087637115 -0.059594225 -3.0399287 0 506400 -3.0399287 -3.0399287 0.00042999823 -5.9524073e-05 0.00062320352 0.00072631525 -3.0399287 0 506500 -3.0399287 -3.0399287 -5.5527285e-05 -8.1056171e-06 4.7655009e-05 -0.00020613125 -3.0399287 0 506600 -3.0399287 -3.0399287 0.00010492962 -0.00029332424 -2.395727e-05 0.00063207037 -3.0399287 0 506700 -3.0399287 -3.0399287 0.00011228106 0.00021664394 -1.4729283e-05 0.00013492852 -3.0399287 0 506800 -3.0399287 -3.0399287 7.1428397e-05 2.4581469e-05 0.00012651032 6.3193406e-05 -3.0399287 0 506852 -3.0399287 -3.0399287 2.9765538e-06 1.0448304e-05 1.8221023e-06 -3.3407447e-06 -3.0399287 0 Loop time of 25.0964 on 1 procs for 735 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03992302975 -3.03992865797 -3.03992865797 Force two-norm initial, final = 0.00483355 1.69099e-08 Force max component initial, final = 0.00463058 1.43575e-08 Final line search alpha, max atom move = 0.5 7.17877e-09 Iterations, force evaluations = 735 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.581 | 24.581 | 24.581 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12939 | 0.12939 | 0.12939 | 0.0 | 0.52 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0018137 | 0.0018137 | 0.0018137 | 0.0 | 0.01 Other | | 0.3842 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146570 ave 146570 max 146570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146570 Ave neighs/atom = 1263.53 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 : 506852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506852 -3.0398919 -3.0398919 0.1530507 -0.031820047 0.019229612 0.47174253 -3.0398919 0 506900 -3.039893 -3.039893 -0.1163139 -0.22100642 -0.07754071 -0.050394572 -3.039893 0 507000 -3.0398931 -3.0398931 0.096375783 0.057995075 0.15303536 0.078096915 -3.0398931 0 507100 -3.0398931 -3.0398931 -0.031993622 -0.039797722 -0.020670079 -0.035513067 -3.0398931 0 507200 -3.0398931 -3.0398931 0.0034968723 0.0034181024 0.0033326092 0.0037399052 -3.0398931 0 507300 -3.0398931 -3.0398931 0.0015747202 -0.0025371962 0.0062267101 0.0010346466 -3.0398931 0 507400 -3.0398931 -3.0398931 0.0010424528 0.0022597871 0.00048192347 0.00038564781 -3.0398931 0 507500 -3.0398931 -3.0398931 0.00034379884 0.00028243662 0.00019191075 0.00055704914 -3.0398931 0 507600 -3.0398931 -3.0398931 -3.4759407e-05 -2.573603e-05 -3.8058413e-05 -4.0483779e-05 -3.0398931 0 507700 -3.0398931 -3.0398931 1.7952008e-05 2.0799865e-05 3.1189104e-05 1.8670567e-06 -3.0398931 0 507800 -3.0398931 -3.0398931 8.7488531e-09 -1.2435278e-06 -2.6176108e-06 3.8873851e-06 -3.0398931 0 507900 -3.0398931 -3.0398931 -5.7368645e-08 1.7152225e-08 -1.1115336e-08 -1.7814282e-07 -3.0398931 0 507909 -3.0398931 -3.0398931 -1.5487814e-10 -2.094099e-10 -1.7809993e-10 -7.712459e-11 -3.0398931 0 Loop time of 38.6909 on 1 procs for 1057 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03989194061 -3.03989308548 -3.03989308548 Force two-norm initial, final = 0.000868083 5.51399e-11 Force max component initial, final = 0.000648241 1.2848e-11 Final line search alpha, max atom move = 0.5 6.42401e-12 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.715 | 37.715 | 37.715 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24958 | 0.24958 | 0.24958 | 0.0 | 0.65 Output | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.00 Modify | 0.014055 | 0.014055 | 0.014055 | 0.0 | 0.04 Other | | 0.712 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146517 ave 146517 max 146517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146517 Ave neighs/atom = 1263.08 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 : 507909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507909 -3.0400778 -3.0400778 -0.74712798 0.23695721 -0.12056313 -2.357778 -3.0400778 0 508000 -3.0400811 -3.0400811 -0.13624436 -0.079245628 -0.27644415 -0.05304332 -3.0400811 0 508100 -3.0400812 -3.0400812 0.012504001 0.0083614673 0.045213752 -0.016063217 -3.0400812 0 508200 -3.0400812 -3.0400812 0.008477453 0.0081344301 -0.015760546 0.033058475 -3.0400812 0 508300 -3.0400812 -3.0400812 0.00012053366 0.000141035 0.00018082235 3.9743624e-05 -3.0400812 0 508400 -3.0400812 -3.0400812 -7.428137e-05 -2.5657455e-05 -0.00011014794 -8.7038709e-05 -3.0400812 0 508500 -3.0400812 -3.0400812 3.9865268e-05 5.5774709e-05 3.2319692e-06 6.0589125e-05 -3.0400812 0 508590 -3.0400812 -3.0400812 -2.0009972e-07 -2.5436967e-07 -8.4081342e-08 -2.6184816e-07 -3.0400812 0 Loop time of 23.0888 on 1 procs for 681 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04007780611 -3.04008118734 -3.04008118734 Force two-norm initial, final = 0.00340135 5.33278e-10 Force max component initial, final = 0.00323996 3.5982e-10 Final line search alpha, max atom move = 1 3.5982e-10 Iterations, force evaluations = 681 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.513 | 22.513 | 22.513 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16307 | 0.16307 | 0.16307 | 0.0 | 0.71 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.010079 | 0.010079 | 0.010079 | 0.0 | 0.04 Other | | 0.4022 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146541 ave 146541 max 146541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146541 Ave neighs/atom = 1263.28 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 : 508590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508590 -3.0404829 -3.0404829 -1.5847577 0.52953949 -0.22766768 -5.0561448 -3.0404829 0 508600 -3.0404924 -3.0404924 0.28684477 -0.80867567 -0.059955037 1.729165 -3.0404924 0 508700 -3.0404948 -3.0404948 -0.083034768 0.048035088 -0.024923206 -0.27221619 -3.0404948 0 508800 -3.040495 -3.040495 0.03328538 0.029895786 0.0093545152 0.060605839 -3.040495 0 508900 -3.040495 -3.040495 -0.046190041 -0.038798391 -0.044705364 -0.05506637 -3.040495 0 509000 -3.040495 -3.040495 0.0011804337 0.0010615585 0.0016471171 0.00083262546 -3.040495 0 509100 -3.040495 -3.040495 -0.00069353523 -0.0004069307 6.7721322e-05 -0.0017413963 -3.040495 0 509200 -3.040495 -3.040495 -7.7415524e-06 -5.1257355e-06 -3.3356137e-05 1.5257215e-05 -3.040495 0 509300 -3.040495 -3.040495 1.690052e-07 1.6281316e-07 -1.378437e-07 4.8204613e-07 -3.040495 0 509400 -3.040495 -3.040495 1.8257045e-10 1.4393123e-08 -9.5285161e-09 -4.3168957e-09 -3.040495 0 509500 -3.040495 -3.040495 -8.7443939e-11 8.5934181e-11 -2.0701214e-10 -1.4125386e-10 -3.040495 0 509549 -3.040495 -3.040495 -1.0493758e-10 -7.477426e-11 -1.9917358e-10 -4.0864905e-11 -3.040495 0 Loop time of 33.4588 on 1 procs for 959 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04048293109 -3.04049500939 -3.04049500939 Force two-norm initial, final = 0.00722685 3.20819e-13 Force max component initial, final = 0.00694751 2.73647e-13 Final line search alpha, max atom move = 1 2.73647e-13 Iterations, force evaluations = 959 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.636 | 32.636 | 32.636 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2626 | 0.2626 | 0.2626 | 0.0 | 0.78 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.0022824 | 0.0022824 | 0.0022824 | 0.0 | 0.01 Other | | 0.5572 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146512 ave 146512 max 146512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146512 Ave neighs/atom = 1263.03 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 : 509549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509549 -3.0411117 -3.0411117 -2.4435609 0.7539625 -0.35907292 -7.7255722 -3.0411117 0 509600 -3.0411372 -3.0411372 -0.74556745 -0.7182297 -1.2762169 -0.24225571 -3.0411372 0 509700 -3.0411388 -3.0411388 0.016605938 0.061866844 0.015318156 -0.027367184 -3.0411388 0 509800 -3.0411389 -3.0411389 -0.046196561 -0.10225745 -0.036509116 0.00017687887 -3.0411389 0 509900 -3.0411389 -3.0411389 0.0038983807 0.0019420928 0.0064256584 0.0033273908 -3.0411389 0 510000 -3.0411389 -3.0411389 -0.00024291839 -0.00035659029 -9.1317886e-05 -0.000280847 -3.0411389 0 510100 -3.0411389 -3.0411389 1.6206985e-05 5.9377449e-05 5.3496895e-05 -6.425339e-05 -3.0411389 0 510200 -3.0411389 -3.0411389 1.1540456e-06 2.4667583e-06 1.2814174e-06 -2.8603902e-07 -3.0411389 0 510268 -3.0411389 -3.0411389 8.0462008e-09 4.5162836e-09 1.8825529e-08 7.9678998e-10 -3.0411389 0 Loop time of 21.0628 on 1 procs for 719 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04111165978 -3.0411389222 -3.0411389222 Force two-norm initial, final = 0.0110179 2.55678e-10 Force max component initial, final = 0.0106141 5.1251e-11 Final line search alpha, max atom move = 0.5 2.56255e-11 Iterations, force evaluations = 719 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.327 | 20.327 | 20.327 | 0.0 | 96.51 Neigh | 0.0060401 | 0.0060401 | 0.0060401 | 0.0 | 0.03 Comm | 0.22044 | 0.22044 | 0.22044 | 0.0 | 1.05 Output | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.00 Modify | 0.0025597 | 0.0025597 | 0.0025597 | 0.0 | 0.01 Other | | 0.5059 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146752 ave 146752 max 146752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146752 Ave neighs/atom = 1265.1 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 : 510268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510268 -3.0419701 -3.0419701 -3.2553953 0.97985893 -0.46595697 -10.280088 -3.0419701 0 510300 -3.0420149 -3.0420149 0.33126318 0.035782281 0.9613617 -0.0033544472 -3.0420149 0 510400 -3.0420179 -3.0420179 -0.20355376 -0.11996844 -0.32511105 -0.16558179 -3.0420179 0 510500 -3.0420185 -3.0420185 0.10082408 0.05936109 0.14783143 0.095279712 -3.0420185 0 510600 -3.0420186 -3.0420186 -0.04663184 0.041161159 -0.084348311 -0.09670837 -3.0420186 0 510700 -3.0420187 -3.0420187 -0.0023514489 -0.001694716 -0.0037407115 -0.0016189192 -3.0420187 0 510800 -3.0420187 -3.0420187 0.00093034349 -0.0025216781 0.0020776114 0.0032350972 -3.0420187 0 510900 -3.0420187 -3.0420187 5.6811075e-06 1.8272912e-05 3.0365435e-06 -4.2661332e-06 -3.0420187 0 511000 -3.0420187 -3.0420187 4.9155903e-06 7.5860961e-06 2.5672772e-06 4.5933975e-06 -3.0420187 0 511100 -3.0420187 -3.0420187 -2.1254941e-07 -1.0996816e-06 1.8174973e-06 -1.3554639e-06 -3.0420187 0 511121 -3.0420187 -3.0420187 1.6459657e-07 1.2725952e-06 4.2388031e-07 -1.2026858e-06 -3.0420187 0 Loop time of 31.2762 on 1 procs for 853 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04197009599 -3.04201866508 -3.04201866508 Force two-norm initial, final = 0.0146533 2.4875e-09 Force max component initial, final = 0.0141209 1.74754e-09 Final line search alpha, max atom move = 1 1.74754e-09 Iterations, force evaluations = 853 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.071 | 30.071 | 30.071 | 0.0 | 96.15 Neigh | 0.0044651 | 0.0044651 | 0.0044651 | 0.0 | 0.01 Comm | 0.38863 | 0.38863 | 0.38863 | 0.0 | 1.24 Output | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.00 Modify | 0.016061 | 0.016061 | 0.016061 | 0.0 | 0.05 Other | | 0.7947 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146798 ave 146798 max 146798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146798 Ave neighs/atom = 1265.5 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 : 511121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511121 -3.0430635 -3.0430635 -4.0821744 1.1207769 -0.59576028 -12.77154 -3.0430635 0 511200 -3.0431375 -3.0431375 -0.1218889 -0.045424268 0.034325519 -0.35456796 -3.0431375 0 511300 -3.0431391 -3.0431391 -0.0019501833 -0.044600154 -0.037316433 0.076066036 -3.0431391 0 511400 -3.0431392 -3.0431392 0.0012425757 0.0065120371 0.0040258676 -0.0068101777 -3.0431392 0 511491 -3.0431392 -3.0431392 -3.9632338e-05 -2.7882698e-05 -0.00024994877 0.00015893446 -3.0431392 0 Loop time of 14.364 on 1 procs for 370 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04306349828 -3.04313915616 -3.04313915616 Force two-norm initial, final = 0.0181898 1.04305e-06 Force max component initial, final = 0.0175386 3.43141e-07 Final line search alpha, max atom move = 0.5 1.7157e-07 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.785 | 13.785 | 13.785 | 0.0 | 95.97 Neigh | 0.008096 | 0.008096 | 0.008096 | 0.0 | 0.06 Comm | 0.22822 | 0.22822 | 0.22822 | 0.0 | 1.59 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.01 Other | | 0.3412 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146890 ave 146890 max 146890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146890 Ave neighs/atom = 1266.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511491 -3.0443931 -3.0443931 -4.8646369 1.1856072 -0.6843398 -15.095178 -3.0443931 0 511500 -3.044477 -3.044477 2.1336967 4.9619622 5.0537573 -3.6146295 -3.044477 0 511600 -3.0444989 -3.0444989 0.32200343 0.73181895 0.1998559 0.034335443 -3.0444989 0 511700 -3.0445 -3.0445 -0.048925733 -0.13743258 -0.058017132 0.048672518 -3.0445 0 511800 -3.0445003 -3.0445003 0.012374727 0.106552 -0.03952407 -0.029903753 -3.0445003 0 511900 -3.0445004 -3.0445004 -0.00041750029 -0.0036321983 -0.0060068235 0.008386521 -3.0445004 0 512000 -3.0445004 -3.0445004 0.0016374157 0.0093670261 -0.00014315554 -0.0043116234 -3.0445004 0 512100 -3.0445004 -3.0445004 -2.6610853e-06 -1.8642294e-06 -6.5530156e-06 4.3398909e-07 -3.0445004 0 512197 -3.0445004 -3.0445004 -7.9745576e-10 -2.0620737e-08 9.2010254e-09 9.0273442e-09 -3.0445004 0 Loop time of 25.3173 on 1 procs for 706 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04439310169 -3.04450035469 -3.04450035469 Force two-norm initial, final = 0.0214814 9.16279e-10 Force max component initial, final = 0.0207226 1.69083e-10 Final line search alpha, max atom move = 0.5 8.45416e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.235 | 24.235 | 24.235 | 0.0 | 95.72 Neigh | 0.005497 | 0.005497 | 0.005497 | 0.0 | 0.02 Comm | 0.35842 | 0.35842 | 0.35842 | 0.0 | 1.42 Output | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.00 Modify | 0.0095084 | 0.0095084 | 0.0095084 | 0.0 | 0.04 Other | | 0.7084 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146998 ave 146998 max 146998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146998 Ave neighs/atom = 1267.22 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512197 -3.0459498 -3.0459498 -5.5577159 1.1714147 -0.75896517 -17.085597 -3.0459498 0 512200 -3.0459681 -3.0459681 4.2625675 -6.8564188 -0.72683642 20.370958 -3.0459681 0 512300 -3.0460889 -3.0460889 0.041174836 -0.52626534 0.33927289 0.31051696 -3.0460889 0 512400 -3.0460899 -3.0460899 0.035304715 0.081398966 -0.10495396 0.12946914 -3.0460899 0 512500 -3.0460902 -3.0460902 0.012522366 0.0087575833 0.10614442 -0.077334904 -3.0460902 0 512600 -3.0460902 -3.0460902 -0.087437046 -0.095324924 -0.092496638 -0.074489577 -3.0460902 0 512700 -3.0460902 -3.0460902 0.0074508541 -0.0020920529 0.013258046 0.011186569 -3.0460902 0 512789 -3.0460902 -3.0460902 -0.00072013426 0.0001507041 -0.001065142 -0.0012459649 -3.0460902 0 Loop time of 23.8944 on 1 procs for 592 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04594981668 -3.0460902318 -3.0460902318 Force two-norm initial, final = 0.0243018 2.4893e-06 Force max component initial, final = 0.0234458 1.70982e-06 Final line search alpha, max atom move = 1 1.70982e-06 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.991 | 22.991 | 22.991 | 0.0 | 96.22 Neigh | 0.029479 | 0.029479 | 0.029479 | 0.0 | 0.12 Comm | 0.34487 | 0.34487 | 0.34487 | 0.0 | 1.44 Output | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.00 Modify | 0.017913 | 0.017913 | 0.017913 | 0.0 | 0.07 Other | | 0.5102 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147110 ave 147110 max 147110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147110 Ave neighs/atom = 1268.19 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 : 512789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512789 -3.0477041 -3.0477041 -6.1184911 1.036566 -0.78213954 -18.6099 -3.0477041 0 512800 -3.0478346 -3.0478346 2.5710719 1.8319474 1.3028542 4.5784143 -3.0478346 0 512900 -3.0478723 -3.0478723 -0.19234026 -0.5217139 -0.19500684 0.13969996 -3.0478723 0 513000 -3.0478733 -3.0478733 -0.044943468 -0.075421547 -0.071506328 0.012097471 -3.0478733 0 513100 -3.0478737 -3.0478737 -0.029160761 -0.025939067 -0.00083657549 -0.060706641 -3.0478737 0 513200 -3.0478739 -3.0478739 -0.012604359 0.0017750345 -0.031235137 -0.0083529739 -3.0478739 0 513300 -3.0478739 -3.0478739 -0.00087363171 -0.0016314875 -0.00083215164 -0.000157256 -3.0478739 0 513400 -3.0478739 -3.0478739 -0.00040237285 -0.00050925126 0.0001964077 -0.00089427498 -3.0478739 0 513494 -3.0478739 -3.0478739 -4.5219745e-07 4.1617682e-06 -2.478363e-06 -3.0399975e-06 -3.0478739 0 Loop time of 21.4837 on 1 procs for 705 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04770405581 -3.04787388509 -3.04787388509 Force two-norm initial, final = 0.0264534 9.19759e-09 Force max component initial, final = 0.0255262 5.7052e-09 Final line search alpha, max atom move = 0.5 2.8526e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.511 | 20.511 | 20.511 | 0.0 | 95.47 Neigh | 0.011297 | 0.011297 | 0.011297 | 0.0 | 0.05 Comm | 0.34508 | 0.34508 | 0.34508 | 0.0 | 1.61 Output | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.00 Modify | 0.0032747 | 0.0032747 | 0.0032747 | 0.0 | 0.02 Other | | 0.6118 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147062 ave 147062 max 147062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147062 Ave neighs/atom = 1267.78 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 : 513494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513494 -3.0495894 -3.0495894 -6.4208886 0.78223963 -0.73650969 -19.308396 -3.0495894 0 513500 -3.049715 -3.049715 -0.46694735 -0.7258473 -1.163917 0.4889222 -3.049715 0 513600 -3.0497738 -3.0497738 0.51809407 0.54366654 -0.012841679 1.0234573 -3.0497738 0 513700 -3.0497755 -3.0497755 0.099303617 0.29332758 0.1027315 -0.098148226 -3.0497755 0 513800 -3.0497757 -3.0497757 -0.056902895 -0.044112086 -0.033742939 -0.092853659 -3.0497757 0 513900 -3.0497757 -3.0497757 -0.044017021 -0.027540224 -0.057918123 -0.046592714 -3.0497757 0 514000 -3.0497757 -3.0497757 -0.0016337743 -0.00064186656 -0.0031521854 -0.0011072709 -3.0497757 0 514100 -3.0497757 -3.0497757 -9.7925489e-05 -0.00031348656 -0.0002049374 0.00022464749 -3.0497757 0 514198 -3.0497757 -3.0497757 -5.1752684e-06 -7.5312407e-06 -7.0197193e-06 -9.7484533e-07 -3.0497757 0 Loop time of 22.2003 on 1 procs for 704 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 = -3.04958941097 -3.0497757159 -3.0497757159 Force two-norm initial, final = 0.027433 1.73219e-08 Force max component initial, final = 0.0264716 1.0319e-08 Final line search alpha, max atom move = 0.5 5.15951e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.301 | 21.301 | 21.301 | 0.0 | 95.95 Neigh | 0.015368 | 0.015368 | 0.015368 | 0.0 | 0.07 Comm | 0.29173 | 0.29173 | 0.29173 | 0.0 | 1.31 Output | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.00 Modify | 0.0033519 | 0.0033519 | 0.0033519 | 0.0 | 0.02 Other | | 0.5877 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147090 ave 147090 max 147090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147090 Ave neighs/atom = 1268.02 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 : 514198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514198 -3.0514807 -3.0514807 -6.3018818 0.38314982 -0.5525207 -18.736274 -3.0514807 0 514200 -3.0514899 -3.0514899 -2.5439903 -3.8604244 -3.7738614 0.0023149747 -3.0514899 0 514300 -3.0516568 -3.0516568 0.32767371 0.42202472 0.18977469 0.37122172 -3.0516568 0 514400 -3.0516582 -3.0516582 -0.14904799 -0.018324351 -0.14493638 -0.28388322 -3.0516582 0 514500 -3.0516585 -3.0516585 -0.0093679728 -0.067800654 -0.047483936 0.087180672 -3.0516585 0 514600 -3.0516588 -3.0516588 0.03483976 0.050275603 0.0387613 0.015482377 -3.0516588 0 514700 -3.0516588 -3.0516588 0.00392934 0.020553568 0.0054573134 -0.014222861 -3.0516588 0 514800 -3.0516588 -3.0516588 -0.0013740882 -0.00042231159 0.0044744851 -0.0081744381 -3.0516588 0 514900 -3.0516588 -3.0516588 1.4831365e-05 2.5699312e-05 2.9421963e-05 -1.0627182e-05 -3.0516588 0 514905 -3.0516588 -3.0516588 -3.9120627e-07 6.6449012e-07 -1.0108043e-06 -8.2730467e-07 -3.0516588 0 Loop time of 25.0928 on 1 procs for 707 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05148070397 -3.05165881341 -3.05165881341 Force two-norm initial, final = 0.0266093 6.8806e-08 Force max component initial, final = 0.0256747 1.54981e-08 Final line search alpha, max atom move = 0.5 7.74907e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.043 | 24.043 | 24.043 | 0.0 | 95.82 Neigh | 0.026925 | 0.026925 | 0.026925 | 0.0 | 0.11 Comm | 0.41811 | 0.41811 | 0.41811 | 0.0 | 1.67 Output | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.00 Modify | 0.0034885 | 0.0034885 | 0.0034885 | 0.0 | 0.01 Other | | 0.6006 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 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 : 514905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514905 -3.0531775 -3.0531775 -5.5621189 -0.18559169 -0.19421896 -16.306546 -3.0531775 0 515000 -3.053312 -3.053312 -0.53808911 -0.17469018 -1.2281599 -0.21141731 -3.053312 0 515100 -3.0533147 -3.0533147 -0.042789017 -0.1390528 0.11932163 -0.10863588 -3.0533147 0 515200 -3.0533148 -3.0533148 0.06015392 0.062028853 0.10072816 0.017704743 -3.0533148 0 515300 -3.0533149 -3.0533149 0.02523819 0.0012076865 0.039349707 0.035157177 -3.0533149 0 515400 -3.0533149 -3.0533149 0.0105334 -0.024030517 0.033713257 0.021917459 -3.0533149 0 515500 -3.0533149 -3.0533149 -2.8734964e-05 -0.014609211 0.0024466675 0.012076338 -3.0533149 0 515600 -3.0533149 -3.0533149 -0.0045606217 -0.0083622002 -0.0073283036 0.0020086387 -3.0533149 0 515700 -3.0533149 -3.0533149 -0.00062246979 -0.0012845381 -0.0016705903 0.0010877191 -3.0533149 0 515800 -3.0533149 -3.0533149 0.00013374389 0.00012215914 5.7049306e-05 0.00022202322 -3.0533149 0 515822 -3.0533149 -3.0533149 -3.6220749e-05 -1.5633345e-05 -1.7001919e-05 -7.6026984e-05 -3.0533149 0 Loop time of 32.75 on 1 procs for 917 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05317753148 -3.05331490834 -3.05331490834 Force two-norm initial, final = 0.0231675 1.18109e-07 Force max component initial, final = 0.0223349 1.04141e-07 Final line search alpha, max atom move = 1 1.04141e-07 Iterations, force evaluations = 917 1829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.415 | 31.415 | 31.415 | 0.0 | 95.92 Neigh | 0.0046308 | 0.0046308 | 0.0046308 | 0.0 | 0.01 Comm | 0.46293 | 0.46293 | 0.46293 | 0.0 | 1.41 Output | 0.0026958 | 0.0026958 | 0.0026958 | 0.0 | 0.01 Modify | 0.0079932 | 0.0079932 | 0.0079932 | 0.0 | 0.02 Other | | 0.8568 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147270 ave 147270 max 147270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147270 Ave neighs/atom = 1269.57 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 : 515822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515822 -3.0544181 -3.0544181 -4.0291507 -0.86200891 0.38484451 -11.610288 -3.0544181 0 515900 -3.0544904 -3.0544904 -0.35766516 -0.33272825 -0.17155754 -0.56870968 -3.0544904 0 516000 -3.0544916 -3.0544916 0.071054481 0.037619594 0.066334045 0.1092098 -3.0544916 0 516100 -3.0544918 -3.0544918 -0.031547587 -0.04024704 -0.066502242 0.01210652 -3.0544918 0 516200 -3.0544919 -3.0544919 0.0017483884 -0.0014086856 -0.0020652211 0.0087190718 -3.0544919 0 516300 -3.0544919 -3.0544919 0.0012472368 -0.0042913873 -0.0041367464 0.012169844 -3.0544919 0 516400 -3.0544919 -3.0544919 -7.9168847e-06 -2.4077119e-05 -1.74039e-05 1.7730365e-05 -3.0544919 0 516500 -3.0544919 -3.0544919 -5.3178327e-06 -1.3203643e-05 -9.1525868e-06 6.4027316e-06 -3.0544919 0 516535 -3.0544919 -3.0544919 6.8827208e-08 -4.7950748e-07 -2.0717094e-07 8.9316004e-07 -3.0544919 0 Loop time of 23.2662 on 1 procs for 713 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 = -3.05441813425 -3.05449187987 -3.05449187987 Force two-norm initial, final = 0.0165883 1.72744e-09 Force max component initial, final = 0.0158962 1.22294e-09 Final line search alpha, max atom move = 0.5 6.11472e-10 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.449 | 22.449 | 22.449 | 0.0 | 96.49 Neigh | 0.0051768 | 0.0051768 | 0.0051768 | 0.0 | 0.02 Comm | 0.25265 | 0.25265 | 0.25265 | 0.0 | 1.09 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.00 Modify | 0.0026085 | 0.0026085 | 0.0026085 | 0.0 | 0.01 Other | | 0.5561 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147182 ave 147182 max 147182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147182 Ave neighs/atom = 1268.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516535 -3.0549573 -3.0549573 -1.7160461 -1.5059143 1.1442805 -4.7865046 -3.0549573 0 516600 -3.0549778 -3.0549778 -0.090344107 -0.22382859 -0.15560782 0.10840409 -3.0549778 0 516700 -3.0549782 -3.0549782 0.054652082 0.062980163 0.018752787 0.082223296 -3.0549782 0 516800 -3.0549783 -3.0549783 0.0071627231 0.010711906 0.0077585461 0.0030177176 -3.0549783 0 516900 -3.0549783 -3.0549783 -0.00025971042 -0.00032974966 -0.00020088479 -0.00024849682 -3.0549783 0 516936 -3.0549783 -3.0549783 0.00055735267 0.002108649 0.000781437 -0.001218028 -3.0549783 0 Loop time of 12.3939 on 1 procs for 401 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05495728556 -3.05497828498 -3.05497828498 Force two-norm initial, final = 0.00746521 3.54906e-06 Force max component initial, final = 0.00655167 2.88603e-06 Final line search alpha, max atom move = 1 2.88603e-06 Iterations, force evaluations = 401 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.965 | 11.965 | 11.965 | 0.0 | 96.54 Neigh | 0.0043011 | 0.0043011 | 0.0043011 | 0.0 | 0.03 Comm | 0.13049 | 0.13049 | 0.13049 | 0.0 | 1.05 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.01 Other | | 0.2925 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516936 -3.0546976 -3.0546976 0.94753118 -2.0620152 1.9284799 2.9761289 -3.0546976 0 517000 -3.0547105 -3.0547105 0.092104205 0.10242976 0.14184437 0.032038486 -3.0547105 0 517100 -3.0547109 -3.0547109 -0.001667091 0.064414622 -0.05257279 -0.016843105 -3.0547109 0 517200 -3.054711 -3.054711 -0.023379029 0.015833182 -0.054835495 -0.031134773 -3.054711 0 517300 -3.054711 -3.054711 0.0022654134 0.0017964519 0.0028749972 0.0021247911 -3.054711 0 517400 -3.054711 -3.054711 0.00020978538 0.0012064353 -0.0001250704 -0.0004520088 -3.054711 0 517500 -3.054711 -3.054711 -0.00013525091 -0.00021123046 6.4461589e-05 -0.00025898386 -3.054711 0 517600 -3.054711 -3.054711 -4.2856027e-06 -4.6298906e-06 -5.5330778e-06 -2.6938397e-06 -3.054711 0 517640 -3.054711 -3.054711 -1.5456806e-07 1.720745e-07 2.4631326e-08 -6.6041001e-07 -3.054711 0 Loop time of 22.7143 on 1 procs for 704 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05469760511 -3.05471102183 -3.05471102183 Force two-norm initial, final = 0.00598172 3.11976e-09 Force max component initial, final = 0.00407322 9.03837e-10 Final line search alpha, max atom move = 0.5 4.51918e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.914 | 21.914 | 21.914 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24125 | 0.24125 | 0.24125 | 0.0 | 1.06 Output | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.00 Modify | 0.0027654 | 0.0027654 | 0.0027654 | 0.0 | 0.01 Other | | 0.5553 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 517640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517640 -3.0537605 -3.0537605 3.3692507 -2.4419978 2.5431922 10.006558 -3.0537605 0 517700 -3.0538087 -3.0538087 0.13012208 0.015304785 0.07923547 0.29582597 -3.0538087 0 517800 -3.0538098 -3.0538098 0.0069780936 -0.091578838 0.10275643 0.0097566904 -3.0538098 0 517900 -3.0538099 -3.0538099 0.005607382 0.011002478 -0.0010096087 0.0068292771 -3.0538099 0 518000 -3.0538099 -3.0538099 0.00126612 -0.0092220968 0.010356808 0.0026636483 -3.0538099 0 518100 -3.0538099 -3.0538099 0.00092160284 0.0019918423 6.1172763e-05 0.00071179342 -3.0538099 0 518200 -3.0538099 -3.0538099 0.00049008504 -6.8231834e-05 0.0013096467 0.00022884025 -3.0538099 0 518300 -3.0538099 -3.0538099 -6.1837174e-06 -2.16205e-05 2.1844462e-05 -1.8775115e-05 -3.0538099 0 518344 -3.0538099 -3.0538099 -1.3669895e-07 2.4222423e-07 -6.0782098e-07 -4.4500092e-08 -3.0538099 0 Loop time of 23.8002 on 1 procs for 704 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05376052625 -3.05380987101 -3.05380987101 Force two-norm initial, final = 0.0150724 1.70102e-09 Force max component initial, final = 0.013696 8.32014e-10 Final line search alpha, max atom move = 0.5 4.16007e-10 Iterations, force evaluations = 704 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.851 | 22.851 | 22.851 | 0.0 | 96.01 Neigh | 0.0092063 | 0.0092063 | 0.0092063 | 0.0 | 0.04 Comm | 0.28832 | 0.28832 | 0.28832 | 0.0 | 1.21 Output | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.00 Modify | 0.0028179 | 0.0028179 | 0.0028179 | 0.0 | 0.01 Other | | 0.6478 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147270 ave 147270 max 147270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147270 Ave neighs/atom = 1269.57 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 : 518344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518344 -3.0524122 -3.0524122 5.0075118 -2.6027968 2.8387056 14.786627 -3.0524122 0 518400 -3.0525038 -3.0525038 0.32409551 0.47608931 -0.30013967 0.79633689 -3.0525038 0 518500 -3.0525065 -3.0525065 -0.22345519 -0.32936526 -0.10628648 -0.23471382 -3.0525065 0 518600 -3.0525067 -3.0525067 -0.044785711 -0.096113339 -0.059400109 0.021156316 -3.0525067 0 518700 -3.0525068 -3.0525068 0.0021594839 -0.038564957 0.047149846 -0.0021064377 -3.0525068 0 518800 -3.0525068 -3.0525068 -0.018612192 -0.021987695 -0.020434559 -0.013414323 -3.0525068 0 518900 -3.0525068 -3.0525068 -0.0032625291 -0.0042093037 -0.0020379957 -0.0035402879 -3.0525068 0 519000 -3.0525068 -3.0525068 -0.0059894773 -0.0064787473 -0.0044765537 -0.0070131308 -3.0525068 0 519100 -3.0525068 -3.0525068 0.0006964135 0.0009436525 0.0004157615 0.00072982649 -3.0525068 0 519200 -3.0525068 -3.0525068 -0.0004272328 -0.0003285195 -0.00033871758 -0.0006144613 -3.0525068 0 519300 -3.0525068 -3.0525068 4.0958984e-05 7.8817048e-07 4.9238167e-05 7.2850615e-05 -3.0525068 0 519400 -3.0525068 -3.0525068 -4.0439129e-09 -3.225838e-08 1.9683397e-08 4.4324504e-10 -3.0525068 0 519401 -3.0525068 -3.0525068 -4.0439129e-09 -3.225838e-08 1.9683397e-08 4.4324504e-10 -3.0525068 0 Loop time of 35.4414 on 1 procs for 1057 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 = -3.052412217 -3.05250678148 -3.05250678148 Force two-norm initial, final = 0.0216692 3.1749e-09 Force max component initial, final = 0.0202426 6.82178e-10 Final line search alpha, max atom move = 0.5 3.41089e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.168 | 34.168 | 34.168 | 0.0 | 96.41 Neigh | 0.01325 | 0.01325 | 0.01325 | 0.0 | 0.04 Comm | 0.42815 | 0.42815 | 0.42815 | 0.0 | 1.21 Output | 0.016815 | 0.016815 | 0.016815 | 0.0 | 0.05 Modify | 0.0042439 | 0.0042439 | 0.0042439 | 0.0 | 0.01 Other | | 0.8109 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147238 ave 147238 max 147238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147238 Ave neighs/atom = 1269.29 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 : 519401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519401 -3.0509202 -3.0509202 5.7426598 -2.5910684 2.8250456 16.994002 -3.0509202 0 519500 -3.0510394 -3.0510394 0.23240992 0.21025208 0.40655329 0.080424378 -3.0510394 0 519600 -3.0510398 -3.0510398 0.044317335 0.088099331 0.029604702 0.015247971 -3.0510398 0 519700 -3.0510398 -3.0510398 0.0024916486 -0.0031478439 0.0087981988 0.0018245909 -3.0510398 0 519761 -3.0510398 -3.0510398 9.8433899e-06 5.6629258e-05 4.9235726e-05 -7.6334814e-05 -3.0510398 0 Loop time of 13.5365 on 1 procs for 360 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0509201659 -3.05103976902 -3.05103976902 Force two-norm initial, final = 0.0246985 2.71963e-07 Force max component initial, final = 0.0232715 1.04526e-07 Final line search alpha, max atom move = 0.5 5.22631e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.031 | 13.031 | 13.031 | 0.0 | 96.27 Neigh | 0.032451 | 0.032451 | 0.032451 | 0.0 | 0.24 Comm | 0.17364 | 0.17364 | 0.17364 | 0.0 | 1.28 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0013533 | 0.0013533 | 0.0013533 | 0.0 | 0.01 Other | | 0.2976 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 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 : 519761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519761 -3.0494719 -3.0494719 5.7405152 -2.4272288 2.5939354 17.054839 -3.0494719 0 519800 -3.0495779 -3.0495779 0.43431538 1.2198608 -0.29235987 0.37544522 -3.0495779 0 519900 -3.0495896 -3.0495896 -0.14461884 -0.21030849 0.097733431 -0.32128145 -3.0495896 0 520000 -3.0495903 -3.0495903 -0.020349499 0.025395698 0.020235157 -0.10667935 -3.0495903 0 520100 -3.0495903 -3.0495903 -0.0036599065 -0.0062155328 -0.01374655 0.008982363 -3.0495903 0 520200 -3.0495903 -3.0495903 0.0027610538 0.0031936135 0.0036413082 0.0014482397 -3.0495903 0 520300 -3.0495903 -3.0495903 -0.00071506172 -0.0002700101 -0.00044559942 -0.0014295757 -3.0495903 0 520400 -3.0495903 -3.0495903 -7.7913378e-05 -8.6152616e-05 -9.5020834e-05 -5.2566684e-05 -3.0495903 0 520500 -3.0495903 -3.0495903 -9.3692047e-06 -1.6114385e-05 -1.7282277e-06 -1.0265002e-05 -3.0495903 0 520600 -3.0495903 -3.0495903 5.4388493e-06 8.5664109e-06 7.6953197e-07 6.980605e-06 -3.0495903 0 520700 -3.0495903 -3.0495903 -6.5447396e-07 -4.4475242e-07 3.6718092e-07 -1.8858504e-06 -3.0495903 0 520800 -3.0495903 -3.0495903 -5.6803113e-08 -7.9225698e-07 2.2415715e-07 3.9769049e-07 -3.0495903 0 520818 -3.0495903 -3.0495903 1.8252166e-10 -8.843422e-10 -1.5880986e-10 1.5907171e-09 -3.0495903 0 Loop time of 30.9346 on 1 procs for 1057 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0494718784 -3.04959032179 -3.04959032179 Force two-norm initial, final = 0.0246965 1.24684e-10 Force max component initial, final = 0.023363 2.48472e-11 Final line search alpha, max atom move = 0.5 1.24236e-11 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.972 | 29.972 | 29.972 | 0.0 | 96.89 Neigh | 0.019147 | 0.019147 | 0.019147 | 0.0 | 0.06 Comm | 0.31535 | 0.31535 | 0.31535 | 0.0 | 1.02 Output | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.00 Modify | 0.0046139 | 0.0046139 | 0.0046139 | 0.0 | 0.01 Other | | 0.622 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147018 ave 147018 max 147018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147018 Ave neighs/atom = 1267.4 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 : 520818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520818 -3.0481741 -3.0481741 5.2407382 -2.1726171 2.2396944 15.655137 -3.0481741 0 520900 -3.0482728 -3.0482728 0.15655787 0.19382759 -0.16869901 0.44454505 -3.0482728 0 521000 -3.0482732 -3.0482732 0.026344847 -0.058177159 0.034187926 0.10302377 -3.0482732 0 521100 -3.0482735 -3.0482735 0.039946738 0.041394751 0.00010303957 0.078342423 -3.0482735 0 521200 -3.0482736 -3.0482736 0.093799104 0.18552281 0.07053806 0.025336447 -3.0482736 0 521300 -3.0482736 -3.0482736 4.8381127e-05 -0.0016216754 -0.00020459678 0.0019714156 -3.0482736 0 521400 -3.0482736 -3.0482736 -2.6187027e-06 4.9171088e-06 -3.8316241e-07 -1.2390055e-05 -3.0482736 0 521420 -3.0482736 -3.0482736 2.2728323e-07 4.0074354e-06 4.6574024e-07 -3.791326e-06 -3.0482736 0 Loop time of 16.1646 on 1 procs for 602 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 = -3.04817407322 -3.04827359025 -3.04827359025 Force two-norm initial, final = 0.0226292 1.61605e-08 Force max component initial, final = 0.0214534 5.494e-09 Final line search alpha, max atom move = 1 5.494e-09 Iterations, force evaluations = 602 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.652 | 15.652 | 15.652 | 0.0 | 96.83 Neigh | 0.030942 | 0.030942 | 0.030942 | 0.0 | 0.19 Comm | 0.16348 | 0.16348 | 0.16348 | 0.0 | 1.01 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.001776 | 0.001776 | 0.001776 | 0.0 | 0.01 Other | | 0.3156 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146978 ave 146978 max 146978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146978 Ave neighs/atom = 1267.05 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 : 521420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521420 -3.0470799 -3.0470799 4.4652361 -1.8378357 1.8334022 13.400142 -3.0470799 0 521500 -3.0471528 -3.0471528 -0.055145789 0.21506526 -0.13424384 -0.24625878 -3.0471528 0 521600 -3.0471533 -3.0471533 0.016516712 0.0052417741 0.083698432 -0.03939007 -3.0471533 0 521700 -3.0471533 -3.0471533 0.028033762 0.012642371 0.039667845 0.03179107 -3.0471533 0 521800 -3.0471533 -3.0471533 -0.00014981161 -9.7610372e-05 -4.6634914e-05 -0.00030518956 -3.0471533 0 521881 -3.0471533 -3.0471533 -2.6969016e-05 -6.7601638e-06 -2.9006451e-05 -4.5140432e-05 -3.0471533 0 Loop time of 14.5818 on 1 procs for 461 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04707991165 -3.04715329946 -3.04715329946 Force two-norm initial, final = 0.0193497 7.60842e-08 Force max component initial, final = 0.0183694 6.18787e-08 Final line search alpha, max atom move = 1 6.18787e-08 Iterations, force evaluations = 461 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.092 | 14.092 | 14.092 | 0.0 | 96.64 Neigh | 0.012504 | 0.012504 | 0.012504 | 0.0 | 0.09 Comm | 0.17659 | 0.17659 | 0.17659 | 0.0 | 1.21 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.01 Other | | 0.2993 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146918 ave 146918 max 146918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146918 Ave neighs/atom = 1266.53 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 : 521881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521881 -3.0462136 -3.0462136 3.5427035 -1.4776307 1.4135951 10.692146 -3.0462136 0 521900 -3.0462567 -3.0462567 -1.5777871 -1.1022892 -0.89758324 -2.7334887 -3.0462567 0 522000 -3.0462605 -3.0462605 0.23980864 0.54870356 0.0052129478 0.1655094 -3.0462605 0 522100 -3.0462611 -3.0462611 -0.081917742 -0.035001834 -0.13397823 -0.076773165 -3.0462611 0 522200 -3.0462611 -3.0462611 0.038133457 0.07284409 -0.011361152 0.052917433 -3.0462611 0 522300 -3.0462611 -3.0462611 -0.0088966133 -0.014993521 -0.0020570769 -0.0096392421 -3.0462611 0 522400 -3.0462611 -3.0462611 0.00039539818 0.001373351 -0.0018651249 0.0016779685 -3.0462611 0 522500 -3.0462611 -3.0462611 7.9883623e-05 -0.00015571245 0.00052917056 -0.00013380724 -3.0462611 0 522585 -3.0462611 -3.0462611 -3.0465066e-06 -1.6359645e-05 6.491854e-06 7.2827156e-07 -3.0462611 0 Loop time of 20.0514 on 1 procs for 704 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04621360464 -3.04626111696 -3.04626111696 Force two-norm initial, final = 0.0154351 4.28089e-08 Force max component initial, final = 0.0146615 2.24394e-08 Final line search alpha, max atom move = 0.5 1.12197e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.416 | 19.416 | 19.416 | 0.0 | 96.83 Neigh | 0.0092323 | 0.0092323 | 0.0092323 | 0.0 | 0.05 Comm | 0.18381 | 0.18381 | 0.18381 | 0.0 | 0.92 Output | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.00 Modify | 0.0022128 | 0.0022128 | 0.0022128 | 0.0 | 0.01 Other | | 0.4393 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146950 ave 146950 max 146950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146950 Ave neighs/atom = 1266.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522585 -3.0455842 -3.0455842 2.5775407 -1.0670697 1.0051839 7.7945077 -3.0455842 0 522600 -3.045607 -3.045607 0.038317058 0.10263253 0.10421173 -0.091893082 -3.045607 0 522700 -3.0456098 -3.0456098 -0.019295612 0.00080117035 -0.22195912 0.16327111 -3.0456098 0 522800 -3.0456102 -3.0456102 0.08260526 0.091148213 0.13096569 0.025701881 -3.0456102 0 522900 -3.0456102 -3.0456102 -0.027327896 -0.039090366 0.00041551288 -0.043308833 -3.0456102 0 523000 -3.0456102 -3.0456102 0.010662508 -0.0165359 0.010095862 0.038427564 -3.0456102 0 523100 -3.0456102 -3.0456102 -0.0014075781 -0.00018167101 0.00096825832 -0.0050093215 -3.0456102 0 523200 -3.0456102 -3.0456102 0.00095049761 0.0010649879 -0.0011859192 0.0029724242 -3.0456102 0 523300 -3.0456102 -3.0456102 0.00010491022 4.8955825e-05 3.8174001e-05 0.00022760085 -3.0456102 0 523303 -3.0456102 -3.0456102 -2.1975589e-05 -2.30109e-05 -1.9606235e-05 -2.3309634e-05 -3.0456102 0 Loop time of 16.9382 on 1 procs for 718 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04558420235 -3.0456102406 -3.0456102406 Force two-norm initial, final = 0.0112519 1.04225e-07 Force max component initial, final = 0.0106907 3.19706e-08 Final line search alpha, max atom move = 0.5 1.59853e-08 Iterations, force evaluations = 718 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.463 | 16.463 | 16.463 | 0.0 | 97.20 Neigh | 0.010356 | 0.010356 | 0.010356 | 0.0 | 0.06 Comm | 0.17801 | 0.17801 | 0.17801 | 0.0 | 1.05 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0016887 | 0.0016887 | 0.0016887 | 0.0 | 0.01 Other | | 0.2844 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146935 ave 146935 max 146935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146935 Ave neighs/atom = 1266.68 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 : 523303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523303 -3.0451942 -3.0451942 1.5918228 -0.66321733 0.6134462 4.8252394 -3.0451942 0 523400 -3.0452049 -3.0452049 -0.072633799 -0.010975946 -0.18160997 -0.025315477 -3.0452049 0 523500 -3.045205 -3.045205 -0.017402785 -0.021811846 -0.1080528 0.077656291 -3.045205 0 523600 -3.045205 -3.045205 0.027311366 0.059265098 -0.015050377 0.037719377 -3.045205 0 523700 -3.045205 -3.045205 0.00081939449 -0.00016683393 -0.00074380001 0.0033688174 -3.045205 0 523800 -3.045205 -3.045205 -2.2201067e-05 4.4882591e-06 -9.1158158e-06 -6.1975644e-05 -3.045205 0 523900 -3.045205 -3.045205 -9.4683454e-09 -6.115239e-08 -6.5213054e-08 9.7960408e-08 -3.045205 0 524000 -3.045205 -3.045205 -2.383197e-10 9.9930606e-09 5.0770988e-09 -1.5785118e-08 -3.045205 0 524036 -3.045205 -3.045205 2.7395015e-12 -1.7385094e-10 3.1522162e-10 -1.3315217e-10 -3.045205 0 Loop time of 20.4342 on 1 procs for 733 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04519420628 -3.04520502684 -3.04520502684 Force two-norm initial, final = 0.00698029 9.70005e-13 Force max component initial, final = 0.00661937 4.32472e-13 Final line search alpha, max atom move = 1 4.32472e-13 Iterations, force evaluations = 733 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.883 | 19.883 | 19.883 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13803 | 0.13803 | 0.13803 | 0.0 | 0.68 Output | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.00 Modify | 0.0018096 | 0.0018096 | 0.0018096 | 0.0 | 0.01 Other | | 0.411 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146969 ave 146969 max 146969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146969 Ave neighs/atom = 1266.97 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 : 524036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524036 -3.0450438 -3.0450438 0.63384535 -0.23531166 0.24418497 1.8926627 -3.0450438 0 524100 -3.0450463 -3.0450463 0.0058111546 0.015825955 -0.021579505 0.023187014 -3.0450463 0 524200 -3.0450464 -3.0450464 0.049486116 0.059367233 0.039769827 0.049321288 -3.0450464 0 524300 -3.0450464 -3.0450464 0.0014239237 -0.0053684724 0.0056151465 0.0040250969 -3.0450464 0 524400 -3.0450464 -3.0450464 0.0037221861 0.0066249532 0.00078548003 0.0037561252 -3.0450464 0 524444 -3.0450464 -3.0450464 0.00035582549 0.00090777527 0.00041713395 -0.00025743274 -3.0450464 0 Loop time of 11.0216 on 1 procs for 408 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 = -3.04504375467 -3.04504637892 -3.04504637892 Force two-norm initial, final = 0.0027864 1.63349e-06 Force max component initial, final = 0.00259669 1.24551e-06 Final line search alpha, max atom move = 1 1.24551e-06 Iterations, force evaluations = 408 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.683 | 10.683 | 10.683 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089782 | 0.089782 | 0.089782 | 0.0 | 0.81 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.01 Other | | 0.2478 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146902 ave 146902 max 146902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146902 Ave neighs/atom = 1266.4 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 : 524444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524444 -3.0451328 -3.0451328 -0.31610343 0.15501229 -0.12068717 -0.98263541 -3.0451328 0 524500 -3.0451343 -3.0451343 -0.019175878 -0.010193108 -0.033970419 -0.013364106 -3.0451343 0 524600 -3.0451343 -3.0451343 0.0037159703 0.0034613489 0.014305946 -0.006619384 -3.0451343 0 524700 -3.0451343 -3.0451343 7.4406305e-05 8.9483653e-05 -9.937159e-05 0.00023310685 -3.0451343 0 524800 -3.0451343 -3.0451343 -3.9998873e-05 -4.7264776e-05 -3.1718751e-05 -4.1013091e-05 -3.0451343 0 524900 -3.0451343 -3.0451343 7.8658348e-06 1.8830844e-05 2.0349741e-05 -1.558308e-05 -3.0451343 0 524999 -3.0451343 -3.0451343 5.2672107e-07 -2.2968255e-06 -2.9773156e-07 4.1747202e-06 -3.0451343 0 Loop time of 13.1916 on 1 procs for 555 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 = -3.0451327832 -3.0451343453 -3.0451343453 Force two-norm initial, final = 0.00153307 7.00698e-09 Force max component initial, final = 0.00134821 5.72789e-09 Final line search alpha, max atom move = 1 5.72789e-09 Iterations, force evaluations = 555 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.768 | 12.768 | 12.768 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11717 | 0.11717 | 0.11717 | 0.0 | 0.89 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.01 Other | | 0.3049 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146885 ave 146885 max 146885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146885 Ave neighs/atom = 1266.25 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 : 524999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524999 -3.0454613 -3.0454613 -1.2475512 0.54084973 -0.47262922 -3.810874 -3.0454613 0 525000 -3.0454616 -3.0454616 0.64268526 1.0116826 0.69113002 0.22524315 -3.0454616 0 525100 -3.0454687 -3.0454687 -0.015624619 -0.010627837 -0.038019462 0.0017734405 -3.0454687 0 525200 -3.0454688 -3.0454688 -0.0023303048 -0.00057055669 -0.0051052369 -0.0013151207 -3.0454688 0 525300 -3.0454688 -3.0454688 -0.00025387802 -0.0011376964 6.2802286e-06 0.00036978208 -3.0454688 0 525352 -3.0454688 -3.0454688 1.1324101e-05 3.48668e-06 4.8481301e-06 2.5637492e-05 -3.0454688 0 Loop time of 7.91881 on 1 procs for 353 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 = -3.04546130202 -3.04546877447 -3.04546877447 Force two-norm initial, final = 0.00552055 8.11975e-08 Force max component initial, final = 0.00522855 3.5175e-08 Final line search alpha, max atom move = 0.5 1.75875e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6807 | 7.6807 | 7.6807 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076943 | 0.076943 | 0.076943 | 0.0 | 0.97 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.01 Other | | 0.1601 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146826 ave 146826 max 146826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146826 Ave neighs/atom = 1265.74 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 : 525352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525352 -3.0460296 -3.0460296 -2.1481839 0.89214419 -0.8214312 -6.5152646 -3.0460296 0 525400 -3.0460481 -3.0460481 -0.14388983 -0.40957126 -0.49252195 0.47042371 -3.0460481 0 525500 -3.0460494 -3.0460494 -0.28813501 -0.25418735 -0.28344238 -0.32677531 -3.0460494 0 525600 -3.0460496 -3.0460496 -0.0060161006 0.0039253318 0.0073916474 -0.029365281 -3.0460496 0 525700 -3.0460496 -3.0460496 0.039986635 0.053436371 0.083688591 -0.017165055 -3.0460496 0 525800 -3.0460496 -3.0460496 0.00046240395 -9.5419291e-05 0.0006090938 0.00087353733 -3.0460496 0 525873 -3.0460496 -3.0460496 -3.3998108e-05 3.1981598e-05 2.605061e-05 -0.00016002653 -3.0460496 0 Loop time of 14.5989 on 1 procs for 521 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0460295849 -3.04604958398 -3.04604958398 Force two-norm initial, final = 0.00940127 2.64059e-07 Force max component initial, final = 0.00893815 2.19539e-07 Final line search alpha, max atom move = 0.5 1.09769e-07 Iterations, force evaluations = 521 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.219 | 14.219 | 14.219 | 0.0 | 97.40 Neigh | 0.0042348 | 0.0042348 | 0.0042348 | 0.0 | 0.03 Comm | 0.10984 | 0.10984 | 0.10984 | 0.0 | 0.75 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.01 Other | | 0.2638 | | | 1.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146978 ave 146978 max 146978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146978 Ave neighs/atom = 1267.05 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 : 525873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525873 -3.0468353 -3.0468353 -2.988893 1.2314229 -1.1596164 -9.0384856 -3.0468353 0 525900 -3.0468694 -3.0468694 -0.41666429 -0.76093886 -0.35879295 -0.13026106 -3.0468694 0 526000 -3.0468736 -3.0468736 -0.0044114962 -0.0031116466 0.013011826 -0.023134668 -3.0468736 0 526100 -3.0468736 -3.0468736 -0.0089560225 -0.0048225239 -0.027297065 0.0052515211 -3.0468736 0 526188 -3.0468736 -3.0468736 -0.00015664455 -0.00020246871 -0.00011975944 -0.00014770548 -3.0468736 0 Loop time of 7.9337 on 1 procs for 315 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04683533063 -3.04687361165 -3.04687361165 Force two-norm initial, final = 0.0130359 4.0782e-07 Force max component initial, final = 0.0123977 2.77646e-07 Final line search alpha, max atom move = 1 2.77646e-07 Iterations, force evaluations = 315 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6034 | 7.6034 | 7.6034 | 0.0 | 95.84 Neigh | 0.006278 | 0.006278 | 0.006278 | 0.0 | 0.08 Comm | 0.090914 | 0.090914 | 0.090914 | 0.0 | 1.15 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.016383 | 0.016383 | 0.016383 | 0.0 | 0.21 Other | | 0.2166 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147086 ave 147086 max 147086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147086 Ave neighs/atom = 1267.98 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 : 526188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526188 -3.04787 -3.04787 -3.7664643 1.5379078 -1.499608 -11.337693 -3.04787 0 526200 -3.0479196 -3.0479196 -0.39589562 0.76686793 -1.0569288 -0.89762597 -3.0479196 0 526300 -3.0479307 -3.0479307 0.18807016 0.18442255 0.38032318 -0.00053523987 -3.0479307 0 526400 -3.0479308 -3.0479308 -0.036681563 -0.046764754 -0.10086927 0.037589338 -3.0479308 0 526500 -3.0479308 -3.0479308 -0.00098327324 -0.00010610878 -0.0014319858 -0.0014117252 -3.0479308 0 526543 -3.0479308 -3.0479308 3.4888241e-08 4.6566806e-07 -8.7611331e-07 5.1510997e-07 -3.0479308 0 Loop time of 7.74533 on 1 procs for 355 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 = -3.04786997137 -3.04793075848 -3.04793075848 Force two-norm initial, final = 0.0163551 1.6319e-07 Force max component initial, final = 0.015548 2.94508e-08 Final line search alpha, max atom move = 0.5 1.47254e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5697 | 7.5697 | 7.5697 | 0.0 | 97.73 Neigh | 0.0059161 | 0.0059161 | 0.0059161 | 0.0 | 0.08 Comm | 0.051019 | 0.051019 | 0.051019 | 0.0 | 0.66 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.01 Other | | 0.1178 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147154 ave 147154 max 147154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147154 Ave neighs/atom = 1268.57 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 : 526543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526543 -3.0491115 -3.0491115 -4.4209048 1.8092579 -1.8277985 -13.244174 -3.0491115 0 526600 -3.0491905 -3.0491905 0.12708492 0.3205571 -0.51251543 0.5732131 -3.0491905 0 526700 -3.0491952 -3.0491952 -0.11834031 -0.043683005 -0.63697515 0.32563723 -3.0491952 0 526800 -3.0491958 -3.0491958 -0.055387175 -0.091579696 -0.11055948 0.035977653 -3.0491958 0 526900 -3.0491959 -3.0491959 -0.014424702 0.074650123 -0.047871626 -0.070052602 -3.0491959 0 527000 -3.0491959 -3.0491959 0.018883951 0.029206801 0.02958892 -0.0021438674 -3.0491959 0 527100 -3.0491959 -3.0491959 0.0017446951 0.001557273 0.001653845 0.0020229674 -3.0491959 0 527200 -3.0491959 -3.0491959 -5.4234703e-06 6.7467407e-05 8.2063465e-05 -0.00016580128 -3.0491959 0 527249 -3.0491959 -3.0491959 -1.2889487e-08 -1.0965468e-06 1.4634451e-06 -4.0556675e-07 -3.0491959 0 Loop time of 17.8805 on 1 procs for 706 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04911153193 -3.04919591789 -3.04919591789 Force two-norm initial, final = 0.0191224 2.13372e-08 Force max component initial, final = 0.0181573 4.5339e-09 Final line search alpha, max atom move = 0.5 2.26695e-09 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.395 | 17.395 | 17.395 | 0.0 | 97.28 Neigh | 0.0092244 | 0.0092244 | 0.0092244 | 0.0 | 0.05 Comm | 0.16338 | 0.16338 | 0.16338 | 0.0 | 0.91 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0014074 | 0.0014074 | 0.0014074 | 0.0 | 0.01 Other | | 0.3112 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147158 ave 147158 max 147158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147158 Ave neighs/atom = 1268.6 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 : 527249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527249 -3.050513 -3.050513 -4.8989726 2.0075698 -2.1244252 -14.580063 -3.050513 0 527300 -3.0506093 -3.0506093 0.065783992 -0.030360622 0.53972399 -0.31201139 -3.0506093 0 527400 -3.0506151 -3.0506151 0.14953433 -0.11479118 0.20492437 0.35846978 -3.0506151 0 527500 -3.0506161 -3.0506161 -0.084065914 -0.18870563 -0.22354245 0.16005034 -3.0506161 0 527600 -3.0506164 -3.0506164 -0.047401687 -0.035970275 -0.057661431 -0.048573356 -3.0506164 0 527700 -3.0506166 -3.0506166 -0.00083341612 -0.0015567998 0.00014726457 -0.0010907132 -3.0506166 0 527800 -3.0506166 -3.0506166 2.1628972e-06 5.6546256e-06 -7.2753591e-07 1.5616019e-06 -3.0506166 0 527810 -3.0506166 -3.0506166 7.8022008e-08 5.6569521e-08 2.384589e-07 -6.0962395e-08 -3.0506166 0 Loop time of 13.0076 on 1 procs for 561 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05051295233 -3.05061656453 -3.05061656453 Force two-norm initial, final = 0.0210749 2.17683e-09 Force max component initial, final = 0.0199822 4.77012e-10 Final line search alpha, max atom move = 0.5 2.38506e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.663 | 12.663 | 12.663 | 0.0 | 97.35 Neigh | 0.010802 | 0.010802 | 0.010802 | 0.0 | 0.08 Comm | 0.10067 | 0.10067 | 0.10067 | 0.0 | 0.77 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.01 Other | | 0.2321 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147142 ave 147142 max 147142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147142 Ave neighs/atom = 1268.47 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 : 527810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527810 -3.0519844 -3.0519844 -5.0304958 2.1771042 -2.3588967 -14.909695 -3.0519844 0 527900 -3.0520942 -3.0520942 -0.060014551 -0.13025832 0.20457932 -0.25436466 -3.0520942 0 528000 -3.0520945 -3.0520945 0.0011754829 0.044942868 -0.028490665 -0.012925754 -3.0520945 0 528100 -3.0520945 -3.0520945 0.012940822 0.022007927 0.044660241 -0.027845703 -3.0520945 0 528200 -3.0520945 -3.0520945 0.00042929108 0.004372898 -0.0022503519 -0.0008346729 -3.0520945 0 528300 -3.0520945 -3.0520945 -0.00013497481 -0.00014745692 0.00014373492 -0.00040120243 -3.0520945 0 528400 -3.0520945 -3.0520945 -1.7762953e-05 -3.9312602e-05 1.2213171e-05 -2.6189426e-05 -3.0520945 0 528500 -3.0520945 -3.0520945 -5.4063751e-07 -5.148562e-07 -4.0351522e-07 -7.035411e-07 -3.0520945 0 528528 -3.0520945 -3.0520945 1.1593782e-08 6.0321439e-08 6.2932268e-08 -8.847236e-08 -3.0520945 0 Loop time of 17.0093 on 1 procs for 718 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05198441988 -3.05209451853 -3.05209451853 Force two-norm initial, final = 0.0216159 2.12353e-10 Force max component initial, final = 0.0204267 1.21216e-10 Final line search alpha, max atom move = 0.5 6.06082e-11 Iterations, force evaluations = 718 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.617 | 16.617 | 16.617 | 0.0 | 97.69 Neigh | 0.011363 | 0.011363 | 0.011363 | 0.0 | 0.07 Comm | 0.11025 | 0.11025 | 0.11025 | 0.0 | 0.65 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0015032 | 0.0015032 | 0.0015032 | 0.0 | 0.01 Other | | 0.2692 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147203 ave 147203 max 147203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147203 Ave neighs/atom = 1268.99 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 : 528528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528528 -3.0533731 -3.0533731 -4.6258182 2.2745638 -2.4536401 -13.698378 -3.0533731 0 528600 -3.0534662 -3.0534662 0.0024568527 -0.0067634836 -0.15079502 0.16492906 -3.0534662 0 528700 -3.0534678 -3.0534678 0.041576488 0.0025367474 -0.054487151 0.17667987 -3.0534678 0 528800 -3.0534681 -3.0534681 0.10267502 -0.0063169175 0.10858837 0.20575361 -3.0534681 0 528900 -3.0534681 -3.0534681 0.0027729621 0.0047051257 0.006779333 -0.0031655726 -3.0534681 0 529000 -3.0534681 -3.0534681 -0.0018017133 -0.0017739105 -0.00035328118 -0.0032779481 -3.0534681 0 529100 -3.0534681 -3.0534681 -1.8259551e-05 -8.1419006e-05 -2.4940138e-05 5.1580492e-05 -3.0534681 0 529200 -3.0534681 -3.0534681 6.2311434e-06 4.4957332e-06 6.6137119e-06 7.5839849e-06 -3.0534681 0 529234 -3.0534681 -3.0534681 -9.200889e-10 -6.2653794e-08 6.6569643e-08 -6.6761157e-09 -3.0534681 0 Loop time of 16.082 on 1 procs for 706 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 = -3.05337306253 -3.05346812598 -3.05346812598 Force two-norm initial, final = 0.0199909 3.75721e-10 Force max component initial, final = 0.0187604 9.11487e-11 Final line search alpha, max atom move = 0.5 4.55743e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.711 | 15.711 | 15.711 | 0.0 | 97.69 Neigh | 0.009352 | 0.009352 | 0.009352 | 0.0 | 0.06 Comm | 0.1023 | 0.1023 | 0.1023 | 0.0 | 0.64 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.01 Other | | 0.2573 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 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 : 529234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529234 -3.0544535 -3.0544535 -3.5234526 2.2405671 -2.3618517 -10.449073 -3.0544535 0 529300 -3.0545071 -3.0545071 0.54718133 0.97282401 0.35948589 0.30923409 -3.0545071 0 529400 -3.0545109 -3.0545109 -0.33933212 -0.21932213 -0.38630483 -0.41236941 -3.0545109 0 529500 -3.0545116 -3.0545116 0.093864681 -0.018059925 0.12470326 0.17495071 -3.0545116 0 529600 -3.0545117 -3.0545117 0.042768005 0.053801694 0.043566762 0.030935561 -3.0545117 0 529700 -3.0545118 -3.0545118 0.052196759 0.11489834 -0.020214986 0.061906926 -3.0545118 0 529800 -3.0545118 -3.0545118 -0.00012874371 -0.0092357005 0.0070317317 0.0018177377 -3.0545118 0 529900 -3.0545118 -3.0545118 -0.00024866892 0.00037202727 -0.00040160674 -0.00071642727 -3.0545118 0 530000 -3.0545118 -3.0545118 -0.00018984039 -0.00025098776 -0.00028492234 -3.3611059e-05 -3.0545118 0 530100 -3.0545118 -3.0545118 -1.1244265e-06 -7.6934934e-06 -2.820554e-06 7.1407679e-06 -3.0545118 0 530200 -3.0545118 -3.0545118 -3.2686027e-07 -8.2743011e-07 5.5740654e-08 -2.0889135e-07 -3.0545118 0 530279 -3.0545118 -3.0545118 1.9942088e-08 -6.3836921e-08 7.823286e-08 4.5430325e-08 -3.0545118 0 Loop time of 23.6772 on 1 procs for 1045 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05445352035 -3.05451179861 -3.05451179861 Force two-norm initial, final = 0.0155272 1.59276e-10 Force max component initial, final = 0.0143058 1.07094e-10 Final line search alpha, max atom move = 1 1.07094e-10 Iterations, force evaluations = 1045 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.079 | 23.079 | 23.079 | 0.0 | 97.48 Neigh | 0.0054531 | 0.0054531 | 0.0054531 | 0.0 | 0.02 Comm | 0.15374 | 0.15374 | 0.15374 | 0.0 | 0.65 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.00 Modify | 0.0021448 | 0.0021448 | 0.0021448 | 0.0 | 0.01 Other | | 0.4359 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147130 ave 147130 max 147130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147130 Ave neighs/atom = 1268.36 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530279 -3.0549623 -3.0549623 -1.5954861 2.0473801 -2.0074939 -4.8263446 -3.0549623 0 530300 -3.0549791 -3.0549791 -0.11604694 0.18029178 -0.13284841 -0.39558419 -3.0549791 0 530400 -3.0549811 -3.0549811 -0.025281526 -0.05420538 0.30431367 -0.32595287 -3.0549811 0 530500 -3.0549814 -3.0549814 -0.020215385 0.0398033 0.038497613 -0.13894707 -3.0549814 0 530600 -3.0549816 -3.0549816 0.0066716253 0.059366801 0.014458966 -0.053810891 -3.0549816 0 530700 -3.0549816 -3.0549816 -0.00060320203 0.0023286903 -0.0025486468 -0.0015896496 -3.0549816 0 530800 -3.0549817 -3.0549817 -0.00093906293 -0.00094689299 -0.00078012849 -0.0010901673 -3.0549817 0 530824 -3.0549817 -3.0549817 -2.0121503e-05 -1.6489199e-05 -1.8454392e-05 -2.5420916e-05 -3.0549817 0 Loop time of 11.9364 on 1 procs for 545 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 = -3.05496226028 -3.05498165041 -3.05498165041 Force two-norm initial, final = 0.00803774 5.07443e-08 Force max component initial, final = 0.00660617 3.47966e-08 Final line search alpha, max atom move = 1 3.47966e-08 Iterations, force evaluations = 545 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.672 | 11.672 | 11.672 | 0.0 | 97.79 Neigh | 0.0042031 | 0.0042031 | 0.0042031 | 0.0 | 0.04 Comm | 0.078251 | 0.078251 | 0.078251 | 0.0 | 0.66 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.01 Other | | 0.1802 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147274 ave 147274 max 147274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147274 Ave neighs/atom = 1269.6 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 : 530824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530824 -3.0547007 -3.0547007 1.0457987 1.6937788 -1.3848572 2.8284746 -3.0547007 0 530900 -3.0547142 -3.0547142 0.1354663 0.038821286 0.1192748 0.24830281 -3.0547142 0 531000 -3.0547146 -3.0547146 -0.063307966 -0.04812263 -0.019884028 -0.12191724 -3.0547146 0 531100 -3.0547147 -3.0547147 0.0052178613 0.002698199 0.0022372341 0.010718151 -3.0547147 0 531200 -3.0547147 -3.0547147 -0.00093178058 -0.0026105289 -0.00079149207 0.00060667926 -3.0547147 0 531300 -3.0547147 -3.0547147 5.9706975e-05 0.00046780469 -0.00040381117 0.0001151274 -3.0547147 0 531400 -3.0547147 -3.0547147 4.533168e-06 9.4337969e-07 1.5939951e-05 -3.2838269e-06 -3.0547147 0 531500 -3.0547147 -3.0547147 2.6593435e-06 -3.710468e-07 2.9052223e-06 5.4438551e-06 -3.0547147 0 531600 -3.0547147 -3.0547147 -2.6067491e-07 2.9854736e-07 -3.0904753e-07 -7.7152458e-07 -3.0547147 0 531700 -3.0547147 -3.0547147 -3.4065653e-08 -8.2843073e-08 2.6338854e-08 -4.569274e-08 -3.0547147 0 531800 -3.0547147 -3.0547147 -1.770546e-08 -3.4697696e-08 -2.4071624e-08 5.6529391e-09 -3.0547147 0 531826 -3.0547147 -3.0547147 -1.3751041e-09 2.4589018e-10 -5.25678e-10 -3.8455245e-09 -3.0547147 0 Loop time of 22.704 on 1 procs for 1002 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 = -3.05470070277 -3.05471465725 -3.05471465725 Force two-norm initial, final = 0.00533121 8.24928e-12 Force max component initial, final = 0.00387114 5.26305e-12 Final line search alpha, max atom move = 1 5.26305e-12 Iterations, force evaluations = 1002 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.134 | 22.134 | 22.134 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17256 | 0.17256 | 0.17256 | 0.0 | 0.76 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.0021923 | 0.0021923 | 0.0021923 | 0.0 | 0.01 Other | | 0.3951 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 531826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531826 -3.0536595 -3.0536595 3.7961034 1.1145121 -0.62327108 10.897069 -3.0536595 0 531900 -3.0537191 -3.0537191 0.18043138 0.12278384 0.30301123 0.11549906 -3.0537191 0 532000 -3.0537195 -3.0537195 -0.0019026545 -0.034740309 -0.020913649 0.049945995 -3.0537195 0 532100 -3.0537197 -3.0537197 -0.0082955137 0.016119225 -0.038160958 -0.0028448079 -3.0537197 0 532200 -3.0537198 -3.0537198 0.0077091945 0.034674082 0.00052261042 -0.012069109 -3.0537198 0 532300 -3.0537198 -3.0537198 0.013296319 0.024128579 0.0033187627 0.012441614 -3.0537198 0 532400 -3.0537198 -3.0537198 -0.0074782258 -0.012225482 -0.0024431037 -0.0077660918 -3.0537198 0 532500 -3.0537198 -3.0537198 -4.8395826e-05 -0.00036895482 0.00012433856 9.9428777e-05 -3.0537198 0 532600 -3.0537198 -3.0537198 -0.00046484563 -0.0001699225 -0.00098048954 -0.00024412483 -3.0537198 0 532700 -3.0537198 -3.0537198 -7.7629664e-07 2.3629812e-06 -2.2274253e-06 -2.4644459e-06 -3.0537198 0 532800 -3.0537198 -3.0537198 -2.687343e-09 2.4063658e-09 6.0493838e-09 -1.6517779e-08 -3.0537198 0 532846 -3.0537198 -3.0537198 1.4285099e-09 -2.6176634e-09 8.0570443e-09 -1.1538513e-09 -3.0537198 0 Loop time of 24.4095 on 1 procs for 1020 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05365953696 -3.05371980675 -3.05371980675 Force two-norm initial, final = 0.0156778 1.31047e-11 Force max component initial, final = 0.014915 1.10305e-11 Final line search alpha, max atom move = 0.5 5.51523e-12 Iterations, force evaluations = 1020 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.836 | 23.836 | 23.836 | 0.0 | 97.65 Neigh | 0.015653 | 0.015653 | 0.015653 | 0.0 | 0.06 Comm | 0.17289 | 0.17289 | 0.17289 | 0.0 | 0.71 Output | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.00 Modify | 0.0020344 | 0.0020344 | 0.0020344 | 0.0 | 0.01 Other | | 0.3819 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147078 ave 147078 max 147078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147078 Ave neighs/atom = 1267.91 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 : 532846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532846 -3.0520412 -3.0520412 6.056441 0.42597699 0.076702138 17.666644 -3.0520412 0 532900 -3.0521737 -3.0521737 0.18082258 0.18759395 0.17237999 0.18249379 -3.0521737 0 533000 -3.0521753 -3.0521753 0.0023665425 0.063210725 -0.054358692 -0.0017524053 -3.0521753 0 533100 -3.0521753 -3.0521753 -0.0027301517 -0.0022599771 -0.0013018498 -0.0046286281 -3.0521753 0 533200 -3.0521753 -3.0521753 -6.3056112e-07 -3.8622294e-06 1.0324303e-06 9.3811566e-07 -3.0521753 0 533201 -3.0521753 -3.0521753 -6.3056112e-07 -3.8622294e-06 1.0324303e-06 9.3811566e-07 -3.0521753 0 Loop time of 6.78041 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 = -3.05204118152 -3.05217534432 -3.05217534432 Force two-norm initial, final = 0.025132 2.50603e-07 Force max component initial, final = 0.0241861 6.32409e-08 Final line search alpha, max atom move = 0.5 3.16204e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6148 | 6.6148 | 6.6148 | 0.0 | 97.56 Neigh | 0.015686 | 0.015686 | 0.015686 | 0.0 | 0.23 Comm | 0.043846 | 0.043846 | 0.043846 | 0.0 | 0.65 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.01 Other | | 0.1053 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147066 ave 147066 max 147066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147066 Ave neighs/atom = 1267.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533201 -3.05014 -3.05014 7.395369 -0.27506592 0.58664653 21.874526 -3.05014 0 533300 -3.0503297 -3.0503297 0.60931111 0.27737017 1.6644201 -0.11385698 -3.0503297 0 533400 -3.0503327 -3.0503327 -0.017750355 -0.11984478 0.030577301 0.036016417 -3.0503327 0 533500 -3.0503328 -3.0503328 -0.019247326 -0.04230236 0.039180227 -0.054619846 -3.0503328 0 533600 -3.0503329 -3.0503329 0.019236536 0.053832601 0.014092455 -0.010215449 -3.0503329 0 533700 -3.0503329 -3.0503329 -4.2699261e-06 -0.00055502059 0.00054372213 -1.5113184e-06 -3.0503329 0 533800 -3.0503329 -3.0503329 6.1242052e-06 3.0340421e-05 -4.976559e-05 3.7797784e-05 -3.0503329 0 533847 -3.0503329 -3.0503329 -0.00013528172 -0.00019564115 -9.7156564e-05 -0.00011304744 -3.0503329 0 Loop time of 12.5873 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 = -3.05013996355 -3.05033287726 -3.05033287726 Force two-norm initial, final = 0.0310783 3.37453e-07 Force max component initial, final = 0.0299576 2.68087e-07 Final line search alpha, max atom move = 1 2.68087e-07 Iterations, force evaluations = 646 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.293 | 12.293 | 12.293 | 0.0 | 97.66 Neigh | 0.01931 | 0.01931 | 0.01931 | 0.0 | 0.15 Comm | 0.078883 | 0.078883 | 0.078883 | 0.0 | 0.63 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.01 Other | | 0.1946 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147010 ave 147010 max 147010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147010 Ave neighs/atom = 1267.33 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 : 533847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533847 -3.0482049 -3.0482049 7.8000836 -0.84486041 0.86558026 23.379531 -3.0482049 0 533900 -3.0484134 -3.0484134 -0.10352248 0.17784579 -1.2570325 0.76861924 -3.0484134 0 534000 -3.0484183 -3.0484183 -0.030730284 -0.024259323 0.22844529 -0.29637682 -3.0484183 0 534100 -3.0484187 -3.0484187 -0.065153374 -0.2510183 0.0068278059 0.048730368 -3.0484187 0 534200 -3.0484188 -3.0484188 -0.0014275329 -0.044248108 0.045499106 -0.0055335965 -3.0484188 0 534300 -3.0484188 -3.0484188 -0.0062426155 -0.0099474802 -0.0090719454 0.00029157905 -3.0484188 0 534366 -3.0484188 -3.0484188 3.7534283e-05 -6.9186141e-05 1.8976573e-05 0.00016281242 -3.0484188 0 Loop time of 10.0253 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04820490446 -3.04841877446 -3.04841877446 Force two-norm initial, final = 0.033227 3.10528e-07 Force max component initial, final = 0.032033 2.23061e-07 Final line search alpha, max atom move = 0.5 1.1153e-07 Iterations, force evaluations = 519 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7854 | 9.7854 | 9.7854 | 0.0 | 97.61 Neigh | 0.020325 | 0.020325 | 0.020325 | 0.0 | 0.20 Comm | 0.063252 | 0.063252 | 0.063252 | 0.0 | 0.63 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.01 Other | | 0.1552 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146982 ave 146982 max 146982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146982 Ave neighs/atom = 1267.09 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 : 534366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534366 -3.0463892 -3.0463892 7.5246571 -1.2292553 0.95697536 22.846251 -3.0463892 0 534400 -3.0465795 -3.0465795 0.17779143 0.0637189 0.73735065 -0.26769525 -3.0465795 0 534500 -3.0465903 -3.0465903 -0.044087202 0.075601666 -0.14582577 -0.062037504 -3.0465903 0 534600 -3.0465904 -3.0465904 0.0069722876 0.053717538 -0.0086760042 -0.024124671 -3.0465904 0 534700 -3.0465904 -3.0465904 -0.001798453 0.0029482502 -0.0010738848 -0.0072697244 -3.0465904 0 534758 -3.0465904 -3.0465904 0.00016692423 0.00010714057 -1.6250911e-05 0.00040988304 -3.0465904 0 Loop time of 7.54681 on 1 procs for 392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04638921612 -3.04659040929 -3.04659040929 Force two-norm initial, final = 0.0324864 6.47963e-07 Force max component initial, final = 0.0313176 5.61842e-07 Final line search alpha, max atom move = 1 5.61842e-07 Iterations, force evaluations = 392 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3655 | 7.3655 | 7.3655 | 0.0 | 97.60 Neigh | 0.014755 | 0.014755 | 0.014755 | 0.0 | 0.20 Comm | 0.04786 | 0.04786 | 0.04786 | 0.0 | 0.63 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.01 Other | | 0.1178 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146878 ave 146878 max 146878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146878 Ave neighs/atom = 1266.19 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 : 534758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534758 -3.0458621 -3.0458621 2.7506198 0.5907875 -0.72947765 8.3905496 -3.0458621 0 534800 -3.0458893 -3.0458893 0.16534727 0.19007497 -0.0060666716 0.3120335 -3.0458893 0 534900 -3.0458909 -3.0458909 0.02222373 -0.022778759 0.019500821 0.069949129 -3.0458909 0 535000 -3.045891 -3.045891 0.0027661777 -0.014917606 -0.002040521 0.02525666 -3.045891 0 535100 -3.045891 -3.045891 8.8829665e-05 0.0047355267 -0.01937477 0.014905733 -3.045891 0 535200 -3.045891 -3.045891 0.00016748497 -0.0022574992 -0.0013962445 0.0041561986 -3.045891 0 535300 -3.045891 -3.045891 -0.00030843493 -0.00022145648 -0.00028612809 -0.00041772022 -3.045891 0 535400 -3.045891 -3.045891 -0.00010279525 -0.00014320818 -0.00015496689 -1.0210689e-05 -3.045891 0 535475 -3.045891 -3.045891 1.6863124e-07 2.3768406e-07 1.5439479e-07 1.1381488e-07 -3.045891 0 Loop time of 13.9478 on 1 procs for 717 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 = -3.04586213747 -3.045891013 -3.045891013 Force two-norm initial, final = 0.0119686 5.4885e-09 Force max component initial, final = 0.0115073 1.03906e-09 Final line search alpha, max atom move = 0.5 5.19531e-10 Iterations, force evaluations = 717 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.634 | 13.634 | 13.634 | 0.0 | 97.75 Neigh | 0.008204 | 0.008204 | 0.008204 | 0.0 | 0.06 Comm | 0.086025 | 0.086025 | 0.086025 | 0.0 | 0.62 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.01 Other | | 0.2182 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146798 ave 146798 max 146798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146798 Ave neighs/atom = 1265.5 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 : 535475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535475 -3.0440592 -3.0440592 6.9089595 -1.3084112 0.71730551 21.317984 -3.0440592 0 535500 -3.044215 -3.044215 -0.20557661 -0.44221791 3.1161213 -3.2906332 -3.044215 0 535600 -3.0442308 -3.0442308 0.35878863 0.58504267 0.32587374 0.16544946 -3.0442308 0 535700 -3.0442324 -3.0442324 0.031173457 0.060257773 -0.09881014 0.13207274 -3.0442324 0 535800 -3.0442324 -3.0442324 -0.026247315 -0.024549847 -0.045058546 -0.0091335535 -3.0442324 0 535900 -3.0442325 -3.0442325 -0.013911788 -0.018497392 -0.02608836 0.0028503893 -3.0442325 0 536000 -3.0442325 -3.0442325 0.0054344588 0.0013251927 0.0080894761 0.0068887076 -3.0442325 0 536100 -3.0442325 -3.0442325 -1.1139136e-05 6.5156542e-05 -3.0408301e-05 -6.8165651e-05 -3.0442325 0 536200 -3.0442325 -3.0442325 4.8396464e-06 3.2617719e-06 4.0810914e-06 7.1760759e-06 -3.0442325 0 536300 -3.0442325 -3.0442325 -1.5205381e-06 -2.7086993e-06 -1.0006898e-06 -8.5222535e-07 -3.0442325 0 536400 -3.0442325 -3.0442325 -8.6050943e-08 -1.5003567e-07 5.7979913e-07 -6.8791629e-07 -3.0442325 0 536500 -3.0442325 -3.0442325 1.967039e-08 1.8326742e-08 1.4201554e-08 2.6482874e-08 -3.0442325 0 536542 -3.0442325 -3.0442325 -1.1762946e-10 2.2450243e-10 -2.7592143e-10 -3.0146938e-10 -3.0442325 0 Loop time of 20.6688 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 = -3.04405923791 -3.04423247571 -3.04423247571 Force two-norm initial, final = 0.0303045 3.6676e-12 Force max component initial, final = 0.0292424 9.55602e-13 Final line search alpha, max atom move = 0.5 4.77801e-13 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.199 | 20.199 | 20.199 | 0.0 | 97.73 Neigh | 0.0136 | 0.0136 | 0.0136 | 0.0 | 0.07 Comm | 0.12877 | 0.12877 | 0.12877 | 0.0 | 0.62 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0018861 | 0.0018861 | 0.0018861 | 0.0 | 0.01 Other | | 0.3248 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146762 ave 146762 max 146762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146762 Ave neighs/atom = 1265.19 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 : 536542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536542 -3.0426759 -3.0426759 5.9419147 -1.3541935 0.65976854 18.520169 -3.0426759 0 536600 -3.0428042 -3.0428042 0.12608626 -0.67380198 -0.074800403 1.1268612 -3.0428042 0 536700 -3.0428074 -3.0428074 0.031490834 0.04729781 0.011842352 0.035332339 -3.0428074 0 536800 -3.0428075 -3.0428075 -0.073268612 -0.0092648288 -0.071246519 -0.13929449 -3.0428075 0 536900 -3.0428075 -3.0428075 -0.0027908932 0.028080916 -0.002197029 -0.034256567 -3.0428075 0 537000 -3.0428075 -3.0428075 -0.0024369266 -0.0031876682 -0.0040018546 -0.00012125702 -3.0428075 0 537100 -3.0428075 -3.0428075 5.4706775e-05 -0.00027839891 -0.00069901776 0.001141537 -3.0428075 0 537200 -3.0428075 -3.0428075 1.0583013e-05 8.6702618e-06 4.992643e-06 1.8086135e-05 -3.0428075 0 537246 -3.0428075 -3.0428075 -2.8265333e-07 1.0271573e-06 7.2349228e-07 -2.5986096e-06 -3.0428075 0 Loop time of 13.8446 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 = -3.04267589098 -3.04280753329 -3.04280753329 Force two-norm initial, final = 0.0263441 5.55492e-09 Force max component initial, final = 0.0254164 3.56619e-09 Final line search alpha, max atom move = 0.5 1.78309e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.527 | 13.527 | 13.527 | 0.0 | 97.70 Neigh | 0.013663 | 0.013663 | 0.013663 | 0.0 | 0.10 Comm | 0.087835 | 0.087835 | 0.087835 | 0.0 | 0.63 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.01 Other | | 0.2147 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146582 ave 146582 max 146582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146582 Ave neighs/atom = 1263.64 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 : 537246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537246 -3.0415336 -3.0415336 4.9114418 -1.2816553 0.55705538 15.458925 -3.0415336 0 537300 -3.041621 -3.041621 0.41181926 1.1410747 -0.099678852 0.19406196 -3.041621 0 537400 -3.0416256 -3.0416256 0.055702946 0.043195791 0.18184307 -0.057930019 -3.0416256 0 537500 -3.0416262 -3.0416262 0.085511713 -0.12894882 0.19688372 0.18860024 -3.0416262 0 537600 -3.0416264 -3.0416264 -0.0014150832 -0.0015426814 -0.00047785047 -0.0022247176 -3.0416264 0 537700 -3.0416264 -3.0416264 0.0010313697 -0.0014409015 0.0023199213 0.0022150892 -3.0416264 0 537800 -3.0416264 -3.0416264 -0.00063796596 -0.0017628325 0.001210627 -0.0013616924 -3.0416264 0 537900 -3.0416264 -3.0416264 8.5142551e-05 -0.00015631872 0.00024208987 0.00016965651 -3.0416264 0 537953 -3.0416264 -3.0416264 5.6014561e-07 3.02411e-07 1.0623979e-06 3.1562787e-07 -3.0416264 0 Loop time of 13.9018 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 = -3.04153357106 -3.04162642615 -3.04162642615 Force two-norm initial, final = 0.0220041 1.71631e-08 Force max component initial, final = 0.021224 4.00228e-09 Final line search alpha, max atom move = 0.5 2.00114e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.579 | 13.579 | 13.579 | 0.0 | 97.68 Neigh | 0.015395 | 0.015395 | 0.015395 | 0.0 | 0.11 Comm | 0.088561 | 0.088561 | 0.088561 | 0.0 | 0.64 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.01 Other | | 0.2175 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146494 ave 146494 max 146494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146494 Ave neighs/atom = 1262.88 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 : 537953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537953 -3.0406275 -3.0406275 3.893844 -1.1028425 0.44984631 12.334528 -3.0406275 0 538000 -3.0406848 -3.0406848 -1.0648234 -1.1219926 -1.0824792 -0.98999842 -3.0406848 0 538100 -3.0406875 -3.0406875 0.012125833 -0.023465179 -0.016260204 0.076102882 -3.0406875 0 538200 -3.0406876 -3.0406876 0.011451584 0.025490872 0.011056659 -0.0021927792 -3.0406876 0 538300 -3.0406876 -3.0406876 -0.0076323626 -0.0066326159 -0.010859771 -0.0054047012 -3.0406876 0 538400 -3.0406876 -3.0406876 -0.0010462503 -0.00031254296 -0.00032068345 -0.0025055246 -3.0406876 0 538500 -3.0406876 -3.0406876 -1.3118951e-05 -1.7947398e-05 -1.7031044e-05 -4.3784126e-06 -3.0406876 0 538600 -3.0406876 -3.0406876 -1.7309223e-06 -3.0267153e-06 -2.891357e-06 7.2530558e-07 -3.0406876 0 538700 -3.0406876 -3.0406876 1.7368305e-08 2.6649744e-08 1.8810329e-08 6.644841e-09 -3.0406876 0 538800 -3.0406876 -3.0406876 -1.6256387e-09 -2.7794099e-09 2.137027e-11 -2.1188764e-09 -3.0406876 0 538861 -3.0406876 -3.0406876 6.301566e-11 -4.2906428e-11 1.225518e-10 1.0940161e-10 -3.0406876 0 Loop time of 17.5781 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04062747303 -3.04068762535 -3.04068762535 Force two-norm initial, final = 0.0175667 2.5195e-13 Force max component initial, final = 0.0169404 1.68358e-13 Final line search alpha, max atom move = 1 1.68358e-13 Iterations, force evaluations = 908 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.181 | 17.181 | 17.181 | 0.0 | 97.74 Neigh | 0.0091488 | 0.0091488 | 0.0091488 | 0.0 | 0.05 Comm | 0.1107 | 0.1107 | 0.1107 | 0.0 | 0.63 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0017066 | 0.0017066 | 0.0017066 | 0.0 | 0.01 Other | | 0.2755 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146488 ave 146488 max 146488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146488 Ave neighs/atom = 1262.83 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 : 538861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538861 -3.0399505 -3.0399505 2.8990758 -0.8758722 0.33884493 9.2342546 -3.0399505 0 538900 -3.0399826 -3.0399826 -0.29307543 -0.24104583 -0.44842651 -0.18975396 -3.0399826 0 539000 -3.039985 -3.039985 0.087844381 0.1645025 0.23028323 -0.13125259 -3.039985 0 539100 -3.0399851 -3.0399851 -0.005926738 -0.058834673 0.004043438 0.037011021 -3.0399851 0 539200 -3.0399851 -3.0399851 -0.0013880126 0.00087349634 -0.0002638599 -0.0047736742 -3.0399851 0 539300 -3.0399851 -3.0399851 9.5798184e-05 -4.5866377e-05 -1.1608606e-05 0.00034486953 -3.0399851 0 539400 -3.0399851 -3.0399851 0.00014865163 0.00028712633 0.00030902038 -0.00015019182 -3.0399851 0 539403 -3.0399851 -3.0399851 -2.0498236e-05 3.3972065e-05 3.5450143e-06 -9.9011786e-05 -3.0399851 0 Loop time of 10.5143 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03995048568 -3.03998508719 -3.03998508719 Force two-norm initial, final = 0.0131611 1.67774e-07 Force max component initial, final = 0.0126861 1.36024e-07 Final line search alpha, max atom move = 1 1.36024e-07 Iterations, force evaluations = 542 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.274 | 10.274 | 10.274 | 0.0 | 97.72 Neigh | 0.0091798 | 0.0091798 | 0.0091798 | 0.0 | 0.09 Comm | 0.064755 | 0.064755 | 0.064755 | 0.0 | 0.62 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.01 Other | | 0.165 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146417 ave 146417 max 146417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146417 Ave neighs/atom = 1262.22 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 : 539403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539403 -3.0394955 -3.0394955 1.9451462 -0.60016431 0.23191236 6.2036904 -3.0394955 0 539500 -3.0395117 -3.0395117 -0.00067432801 -0.057010934 0.086995777 -0.032007827 -3.0395117 0 539600 -3.0395119 -3.0395119 0.0009460078 0.005295777 0.021855095 -0.024312848 -3.0395119 0 539700 -3.0395119 -3.0395119 0.0043864279 0.032665243 -0.017219571 -0.0022863883 -3.0395119 0 539800 -3.0395119 -3.0395119 0.0041190989 0.0051015309 0.0059830432 0.0012727225 -3.0395119 0 539900 -3.0395119 -3.0395119 0.00014867999 0.00024342811 -3.2162548e-05 0.0002347744 -3.0395119 0 540000 -3.0395119 -3.0395119 3.7994942e-07 2.8602281e-08 8.1670223e-07 2.9454373e-07 -3.0395119 0 540015 -3.0395119 -3.0395119 -1.1677132e-07 -5.3699018e-08 -2.0016117e-07 -9.6453772e-08 -3.0395119 0 Loop time of 12.0433 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03949552661 -3.03951193317 -3.03951193317 Force two-norm initial, final = 0.0088522 9.99889e-10 Force max component initial, final = 0.00852458 2.75082e-10 Final line search alpha, max atom move = 0.5 1.37541e-10 Iterations, force evaluations = 612 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.774 | 11.774 | 11.774 | 0.0 | 97.76 Neigh | 0.0044799 | 0.0044799 | 0.0044799 | 0.0 | 0.04 Comm | 0.075533 | 0.075533 | 0.075533 | 0.0 | 0.63 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.01 Other | | 0.1882 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146433 ave 146433 max 146433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146433 Ave neighs/atom = 1262.35 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540015 -3.0392574 -3.0392574 1.0170024 -0.32044874 0.11988181 3.2515742 -3.0392574 0 540100 -3.0392627 -3.0392627 0.0022279395 0.01936635 0.00047572687 -0.013158259 -3.0392627 0 540200 -3.0392627 -3.0392627 0.00073035746 -0.0018123867 0.0006132915 0.0033901675 -3.0392627 0 540300 -3.0392627 -3.0392627 -0.00015240371 0.00014395998 -0.00015123803 -0.00044993307 -3.0392627 0 540301 -3.0392627 -3.0392627 0.00033759028 0.00046925179 3.1827197e-05 0.00051169185 -3.0392627 0 Loop time of 5.56824 on 1 procs for 286 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03925741429 -3.03926273962 -3.03926273962 Force two-norm initial, final = 0.00466421 1.10865e-06 Force max component initial, final = 0.00446871 7.0323e-07 Final line search alpha, max atom move = 1 7.0323e-07 Iterations, force evaluations = 286 571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4464 | 5.4464 | 5.4464 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034705 | 0.034705 | 0.034705 | 0.0 | 0.62 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.01 Other | | 0.08649 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146482 ave 146482 max 146482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146482 Ave neighs/atom = 1262.78 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 : 540301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540301 -3.039233 -3.039233 0.12176674 -0.024327577 0.0061088898 0.3835189 -3.039233 0 540400 -3.039234 -3.039234 0.00044023095 0.017014397 0.0016564392 -0.017350143 -3.039234 0 540500 -3.0392341 -3.0392341 0.03699514 0.030004679 0.048763753 0.032216987 -3.0392341 0 540600 -3.0392341 -3.0392341 -0.0037923636 -0.0049212617 -0.0042439329 -0.0022118963 -3.0392341 0 540700 -3.0392341 -3.0392341 0.00017941608 -0.00018547596 -0.00015106277 0.00087478696 -3.0392341 0 540800 -3.0392341 -3.0392341 9.8782847e-05 0.00017604929 0.00016851778 -4.8218531e-05 -3.0392341 0 540900 -3.0392341 -3.0392341 -1.8661758e-05 -1.3869949e-05 -1.4436127e-05 -2.7679199e-05 -3.0392341 0 541000 -3.0392341 -3.0392341 2.4762011e-07 -2.3855779e-06 -2.1686534e-06 5.2970916e-06 -3.0392341 0 541005 -3.0392341 -3.0392341 -5.5199178e-07 -6.1289035e-07 -6.114693e-07 -4.316157e-07 -3.0392341 0 Loop time of 13.553 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 = -3.03923298876 -3.03923408991 -3.03923408991 Force two-norm initial, final = 0.000771434 1.66835e-09 Force max component initial, final = 0.000527121 8.42385e-10 Final line search alpha, max atom move = 0.5 4.21192e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.252 | 13.252 | 13.252 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085006 | 0.085006 | 0.085006 | 0.0 | 0.63 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.01 Other | | 0.2142 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146489 ave 146489 max 146489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146489 Ave neighs/atom = 1262.84 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 : 541005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541005 -3.0394222 -3.0394222 -0.7547563 0.23868564 -0.086311723 -2.4166428 -3.0394222 0 541100 -3.0394255 -3.0394255 -0.11837594 -0.11546015 -0.13518132 -0.10448636 -3.0394255 0 541200 -3.0394256 -3.0394256 0.013053021 0.032799875 0.0079187638 -0.0015595756 -3.0394256 0 541300 -3.0394256 -3.0394256 -0.0030688792 0.002492035 -0.022026416 0.010327744 -3.0394256 0 541400 -3.0394256 -3.0394256 -0.00012259233 -0.00034431572 -0.00038378271 0.00036032143 -3.0394256 0 541500 -3.0394256 -3.0394256 2.3204158e-05 6.4730431e-05 3.0334322e-06 1.8486112e-06 -3.0394256 0 541600 -3.0394256 -3.0394256 3.1750594e-05 2.3500812e-05 5.3113398e-05 1.8637571e-05 -3.0394256 0 541700 -3.0394256 -3.0394256 1.8941847e-07 -1.1792077e-06 6.3365617e-07 1.1138069e-06 -3.0394256 0 541711 -3.0394256 -3.0394256 1.1752268e-09 2.3815902e-09 -9.2610475e-10 2.0701951e-09 -3.0394256 0 Loop time of 13.6514 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 = -3.03942215973 -3.03942564419 -3.03942564419 Force two-norm initial, final = 0.00348116 2.14449e-10 Force max component initial, final = 0.00332154 4.67989e-11 Final line search alpha, max atom move = 0.5 2.33995e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.352 | 13.352 | 13.352 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085662 | 0.085662 | 0.085662 | 0.0 | 0.63 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.01 Other | | 0.2126 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146521 ave 146521 max 146521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146521 Ave neighs/atom = 1263.11 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 : 541711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541711 -3.0398276 -3.0398276 -1.6106444 0.51052706 -0.20431348 -5.1381469 -3.0398276 0 541800 -3.0398394 -3.0398394 0.042255512 0.20896717 0.078471315 -0.16067195 -3.0398394 0 541900 -3.0398398 -3.0398398 0.06597464 0.10045126 0.075912209 0.021560447 -3.0398398 0 542000 -3.0398399 -3.0398399 0.036733623 0.029725161 0.019759101 0.060716608 -3.0398399 0 542100 -3.0398399 -3.0398399 -0.041367134 -0.0094467972 -0.044616801 -0.070037803 -3.0398399 0 542200 -3.0398399 -3.0398399 -0.00070065832 -0.00040139233 -0.00044191296 -0.0012586697 -3.0398399 0 542251 -3.0398399 -3.0398399 -3.7771582e-06 0.00020446049 -9.7221192e-06 -0.00020606985 -3.0398399 0 Loop time of 10.4417 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0398275579 -3.0398398857 -3.0398398857 Force two-norm initial, final = 0.00733542 4.00834e-07 Force max component initial, final = 0.00706167 2.83214e-07 Final line search alpha, max atom move = 1 2.83214e-07 Iterations, force evaluations = 540 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.207 | 10.207 | 10.207 | 0.0 | 97.75 Neigh | 0.0050611 | 0.0050611 | 0.0050611 | 0.0 | 0.05 Comm | 0.066108 | 0.066108 | 0.066108 | 0.0 | 0.63 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.01 Other | | 0.1626 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146108 ave 146108 max 146108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146108 Ave neighs/atom = 1259.55 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 : 542251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542251 -3.0404542 -3.0404542 -2.4429496 0.73369943 -0.28878238 -7.7737659 -3.0404542 0 542300 -3.0404802 -3.0404802 0.018200343 0.077467142 0.21413604 -0.23700216 -3.0404802 0 542400 -3.0404815 -3.0404815 -0.080735006 -0.19466232 -0.11443933 0.066896626 -3.0404815 0 542500 -3.0404817 -3.0404817 0.060729044 0.071958334 0.056681298 0.0535475 -3.0404817 0 542600 -3.0404817 -3.0404817 -0.028843864 -0.020089251 -0.030127007 -0.036315333 -3.0404817 0 542700 -3.0404817 -3.0404817 0.004366189 -0.026049641 0.0074444293 0.031703779 -3.0404817 0 542800 -3.0404817 -3.0404817 0.00067982003 0.00026965596 0.0014049675 0.00036483667 -3.0404817 0 542869 -3.0404817 -3.0404817 0.00065410773 0.00055561505 0.0008029801 0.00060372805 -3.0404817 0 Loop time of 12.024 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04045421558 -3.0404817402 -3.0404817402 Force two-norm initial, final = 0.0110786 1.58283e-06 Force max component initial, final = 0.0106825 1.10324e-06 Final line search alpha, max atom move = 1 1.10324e-06 Iterations, force evaluations = 618 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.754 | 11.754 | 11.754 | 0.0 | 97.75 Neigh | 0.0046737 | 0.0046737 | 0.0046737 | 0.0 | 0.04 Comm | 0.075663 | 0.075663 | 0.075663 | 0.0 | 0.63 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.01 Other | | 0.1888 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146692 ave 146692 max 146692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146692 Ave neighs/atom = 1264.59 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542869 -3.0413089 -3.0413089 -3.2575763 0.94202209 -0.3796339 -10.335117 -3.0413089 0 542900 -3.0413541 -3.0413541 -0.77308726 -1.3001535 -0.87030218 -0.14880609 -3.0413541 0 543000 -3.0413577 -3.0413577 -0.028270238 -0.069544282 -0.061408187 0.046141755 -3.0413577 0 543100 -3.0413579 -3.0413579 -0.023426062 -0.068015269 -0.063182027 0.060919112 -3.0413579 0 543200 -3.0413579 -3.0413579 0.022955768 0.0069081183 0.00033743502 0.06162175 -3.0413579 0 543300 -3.0413579 -3.0413579 0.001908938 -0.00085340514 -0.00092987435 0.0075100935 -3.0413579 0 543400 -3.0413579 -3.0413579 -0.0084143866 -0.0094678551 -0.0098026231 -0.0059726815 -3.0413579 0 543500 -3.0413579 -3.0413579 -1.5466366e-05 5.9311588e-05 4.7840221e-05 -0.00015355091 -3.0413579 0 543573 -3.0413579 -3.0413579 5.3351774e-06 1.2878621e-05 1.1807761e-05 -8.6808498e-06 -3.0413579 0 Loop time of 13.7554 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 = -3.0413089266 -3.04135790587 -3.04135790587 Force two-norm initial, final = 0.0147203 3.90975e-08 Force max component initial, final = 0.0141994 1.76887e-08 Final line search alpha, max atom move = 0.5 8.84433e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.449 | 13.449 | 13.449 | 0.0 | 97.77 Neigh | 0.0050838 | 0.0050838 | 0.0050838 | 0.0 | 0.04 Comm | 0.084783 | 0.084783 | 0.084783 | 0.0 | 0.62 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.01 Other | | 0.2147 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146774 ave 146774 max 146774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146774 Ave neighs/atom = 1265.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543573 -3.0423987 -3.0423987 -4.0756519 1.0735974 -0.46672681 -12.833826 -3.0423987 0 543600 -3.0424701 -3.0424701 -0.0028110329 0.014462899 0.078924337 -0.10182033 -3.0424701 0 543700 -3.0424748 -3.0424748 -0.054439325 0.080753022 -0.10517446 -0.13889653 -3.0424748 0 543800 -3.042475 -3.042475 -0.0077548403 0.016218327 -0.061317176 0.021834328 -3.042475 0 543900 -3.042475 -3.042475 0.070655009 0.13318699 0.087746636 -0.0089685999 -3.042475 0 544000 -3.0424751 -3.0424751 0.0055364708 0.017300456 0.0020861789 -0.0027772222 -3.0424751 0 544100 -3.0424751 -3.0424751 -0.0005870655 -0.0026572272 0.00036459841 0.00053143232 -3.0424751 0 544200 -3.0424751 -3.0424751 6.3743624e-06 5.2988943e-05 -1.9897722e-05 -1.3968133e-05 -3.0424751 0 544300 -3.0424751 -3.0424751 1.4567234e-07 -3.6164975e-07 7.0717964e-07 9.1487137e-08 -3.0424751 0 544400 -3.0424751 -3.0424751 -3.8641647e-08 2.6287232e-08 -3.1723773e-08 -1.104884e-07 -3.0424751 0 544500 -3.0424751 -3.0424751 -4.001706e-08 -1.5501322e-08 -6.354786e-08 -4.1001999e-08 -3.0424751 0 544600 -3.0424751 -3.0424751 -2.9619649e-10 -1.4838636e-10 -4.627585e-10 -2.774446e-10 -3.0424751 0 544617 -3.0424751 -3.0424751 -8.0729617e-11 2.1014189e-10 -5.2503108e-10 7.2700336e-11 -3.0424751 0 Loop time of 20.1935 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04239867022 -3.04247505205 -3.04247505205 Force two-norm initial, final = 0.018265 8.84058e-13 Force max component initial, final = 0.0176276 7.20928e-13 Final line search alpha, max atom move = 1 7.20928e-13 Iterations, force evaluations = 1044 2085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.742 | 19.742 | 19.742 | 0.0 | 97.76 Neigh | 0.004673 | 0.004673 | 0.004673 | 0.0 | 0.02 Comm | 0.12726 | 0.12726 | 0.12726 | 0.0 | 0.63 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.00 Modify | 0.0019336 | 0.0019336 | 0.0019336 | 0.0 | 0.01 Other | | 0.3172 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146830 ave 146830 max 146830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146830 Ave neighs/atom = 1265.78 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 : 544617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544617 -3.0437275 -3.0437275 -4.8861849 1.1094147 -0.55806691 -15.209902 -3.0437275 0 544700 -3.0438361 -3.0438361 -0.043494716 -0.043033425 -0.078522212 -0.0089285091 -3.0438361 0 544800 -3.0438363 -3.0438363 -0.047961689 -0.09879771 -0.035476746 -0.0096106123 -3.0438363 0 544900 -3.0438363 -3.0438363 -0.00019157472 -0.00038435987 -0.00018835754 -2.0067582e-06 -3.0438363 0 544972 -3.0438363 -3.0438363 -8.0625134e-08 3.8425165e-06 -2.1453415e-06 -1.9390504e-06 -3.0438363 0 Loop time of 6.97042 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 = -3.04372747441 -3.04383633705 -3.04383633705 Force two-norm initial, final = 0.0216283 1.00684e-07 Force max component initial, final = 0.0208842 2.23077e-08 Final line search alpha, max atom move = 0.5 1.11538e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8104 | 6.8104 | 6.8104 | 0.0 | 97.70 Neigh | 0.0050471 | 0.0050471 | 0.0050471 | 0.0 | 0.07 Comm | 0.044069 | 0.044069 | 0.044069 | 0.0 | 0.63 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.01 Other | | 0.1101 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146910 ave 146910 max 146910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146910 Ave neighs/atom = 1266.47 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 : 544972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544972 -3.0452916 -3.0452916 -5.611892 1.0848491 -0.59170616 -17.328819 -3.0452916 0 545000 -3.0454236 -3.0454236 -0.72566423 -0.76619906 -0.60995597 -0.80083766 -3.0454236 0 545100 -3.0454352 -3.0454352 -0.010650962 0.011027244 0.10617625 -0.14915638 -3.0454352 0 545200 -3.0454355 -3.0454355 0.029521909 0.037079203 -0.01624357 0.067730094 -3.0454355 0 545300 -3.0454355 -3.0454355 0.0022132343 -0.0099318644 0.0090282731 0.0075432942 -3.0454355 0 545400 -3.0454355 -3.0454355 -0.0017381215 -0.0038870012 -0.0015043487 0.00017698526 -3.0454355 0 545500 -3.0454355 -3.0454355 0.00014907172 0.00020239014 0.0009656957 -0.00072087068 -3.0454355 0 545600 -3.0454355 -3.0454355 4.2194889e-05 4.5801313e-05 -3.9310995e-06 8.4714452e-05 -3.0454355 0 545678 -3.0454355 -3.0454355 -2.1374309e-09 -7.6977786e-08 2.0800833e-08 4.976466e-08 -3.0454355 0 Loop time of 13.7044 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 = -3.04529156908 -3.04543553636 -3.04543553636 Force two-norm initial, final = 0.0246257 5.0403e-09 Force max component initial, final = 0.0237841 1.18115e-09 Final line search alpha, max atom move = 0.5 5.90574e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.387 | 13.387 | 13.387 | 0.0 | 97.69 Neigh | 0.014883 | 0.014883 | 0.014883 | 0.0 | 0.11 Comm | 0.086036 | 0.086036 | 0.086036 | 0.0 | 0.63 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.01 Other | | 0.2143 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147006 ave 147006 max 147006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147006 Ave neighs/atom = 1267.29 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 : 545678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545678 -3.0470699 -3.0470699 -6.2222827 0.92149092 -0.58627745 -19.002062 -3.0470699 0 545700 -3.0472272 -3.0472272 2.6460858 3.559684 1.4222311 2.9563423 -3.0472272 0 545800 -3.0472456 -3.0472456 -0.11932604 -0.26445028 0.23972439 -0.33325223 -3.0472456 0 545900 -3.0472468 -3.0472468 0.031144386 -0.079105676 0.12909181 0.043447022 -3.0472468 0 546000 -3.0472468 -3.0472468 -0.035937753 -0.071961223 0.030435171 -0.066287205 -3.0472468 0 546100 -3.0472468 -3.0472468 -0.0024216121 -0.016622358 0.008138256 0.0012192656 -3.0472468 0 546200 -3.0472468 -3.0472468 0.0023825855 0.0032597863 0.0016343076 0.0022536627 -3.0472468 0 546300 -3.0472468 -3.0472468 0.00023123305 0.0001554652 -9.9558582e-05 0.00063779253 -3.0472468 0 546385 -3.0472468 -3.0472468 5.0725646e-08 5.6226751e-08 1.1270734e-08 8.4679454e-08 -3.0472468 0 Loop time of 13.7054 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 = -3.04706988195 -3.04724684935 -3.04724684935 Force two-norm initial, final = 0.0269889 5.75857e-09 Force max component initial, final = 0.0260688 1.57953e-09 Final line search alpha, max atom move = 0.5 7.89763e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.391 | 13.391 | 13.391 | 0.0 | 97.71 Neigh | 0.0090322 | 0.0090322 | 0.0090322 | 0.0 | 0.07 Comm | 0.087392 | 0.087392 | 0.087392 | 0.0 | 0.64 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.001343 | 0.001343 | 0.001343 | 0.0 | 0.01 Other | | 0.2161 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146970 ave 146970 max 146970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146970 Ave neighs/atom = 1266.98 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 : 546385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546385 -3.0490096 -3.0490096 -6.629034 0.63265577 -0.52562152 -19.994136 -3.0490096 0 546400 -3.0491756 -3.0491756 -0.55354694 -1.9769362 0.30279732 0.013498066 -3.0491756 0 546500 -3.0492045 -3.0492045 0.47744409 0.58421544 0.66335524 0.18476158 -3.0492045 0 546600 -3.0492077 -3.0492077 0.32782471 0.34717038 0.29122377 0.34507998 -3.0492077 0 546700 -3.0492088 -3.0492088 0.15690029 0.090697536 0.16252923 0.21747409 -3.0492088 0 546800 -3.0492093 -3.0492093 -0.011676776 -0.058506886 0.026621896 -0.0031453399 -3.0492093 0 546900 -3.0492093 -3.0492093 0.0037280544 0.0042725091 0.00085595893 0.0060556953 -3.0492093 0 547000 -3.0492093 -3.0492093 -0.0048968496 -0.0075407026 -0.0082517691 0.0011019228 -3.0492093 0 547100 -3.0492093 -3.0492093 -0.00013340079 0.00054502921 -0.00059562152 -0.00034961006 -3.0492093 0 547200 -3.0492093 -3.0492093 -0.00014089883 0.0007191695 4.3132876e-05 -0.0011849989 -3.0492093 0 547300 -3.0492093 -3.0492093 -3.0416285e-06 -1.7383751e-06 8.1246462e-07 -8.1989752e-06 -3.0492093 0 547400 -3.0492093 -3.0492093 -1.8395107e-07 -2.3383063e-07 -3.7268796e-08 -2.807538e-07 -3.0492093 0 547443 -3.0492093 -3.0492093 -2.4235477e-10 -1.6621882e-09 1.6669451e-10 7.6842934e-10 -3.0492093 0 Loop time of 20.3159 on 1 procs for 1058 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 = -3.04900964616 -3.04920934616 -3.04920934616 Force two-norm initial, final = 0.0283852 4.13342e-11 Force max component initial, final = 0.0274163 1.01393e-11 Final line search alpha, max atom move = 0.5 5.06963e-12 Iterations, force evaluations = 1058 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.852 | 19.852 | 19.852 | 0.0 | 97.72 Neigh | 0.013843 | 0.013843 | 0.013843 | 0.0 | 0.07 Comm | 0.12917 | 0.12917 | 0.12917 | 0.0 | 0.64 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0019886 | 0.0019886 | 0.0019886 | 0.0 | 0.01 Other | | 0.3183 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147050 ave 147050 max 147050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147050 Ave neighs/atom = 1267.67 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 : 547443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547443 -3.0510053 -3.0510053 -6.6675981 0.18161379 -0.3264224 -19.857986 -3.0510053 0 547500 -3.0511966 -3.0511966 -0.4586129 -1.6418158 0.11449986 0.15147727 -3.0511966 0 547600 -3.0512048 -3.0512048 -0.18831732 0.34198606 -0.24768334 -0.65925466 -3.0512048 0 547700 -3.0512055 -3.0512055 0.017241939 0.058608717 -0.091782953 0.084900054 -3.0512055 0 547800 -3.0512056 -3.0512056 0.020416445 0.037332582 0.0011056777 0.022811075 -3.0512056 0 547900 -3.0512056 -3.0512056 -0.0041302055 -0.0063247467 0.0026670105 -0.0087328803 -3.0512056 0 548000 -3.0512056 -3.0512056 -2.8845026e-05 0.00056152999 -0.00029846723 -0.00034959785 -3.0512056 0 548010 -3.0512056 -3.0512056 4.8975783e-05 0.00014655988 -8.2323446e-05 8.2690917e-05 -3.0512056 0 Loop time of 11.1792 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05100531637 -3.05120563464 -3.05120563464 Force two-norm initial, final = 0.0281859 3.38601e-07 Force max component initial, final = 0.0272157 2.00739e-07 Final line search alpha, max atom move = 0.5 1.00369e-07 Iterations, force evaluations = 567 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.919 | 10.919 | 10.919 | 0.0 | 97.67 Neigh | 0.013777 | 0.013777 | 0.013777 | 0.0 | 0.12 Comm | 0.071174 | 0.071174 | 0.071174 | 0.0 | 0.64 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.01 Other | | 0.1743 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147138 ave 147138 max 147138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147138 Ave neighs/atom = 1268.43 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 : 548010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548010 -3.0528788 -3.0528788 -6.1519843 -0.43905251 0.025073298 -18.041974 -3.0528788 0 548100 -3.0530378 -3.0530378 -0.74270719 -0.61595565 -0.50999468 -1.1021713 -3.0530378 0 548200 -3.0530448 -3.0530448 -0.22483546 -0.17578812 -0.29250881 -0.20620945 -3.0530448 0 548300 -3.0530463 -3.0530463 -0.23947734 -0.38462279 -0.18061796 -0.15319128 -3.0530463 0 548400 -3.0530467 -3.0530467 0.0085286485 0.098624828 -0.029505937 -0.043532946 -3.0530467 0 548500 -3.0530467 -3.0530467 -0.0062720063 -0.023149294 0.0021774744 0.0021558011 -3.0530467 0 548600 -3.0530467 -3.0530467 0.0046350246 0.010234039 0.0022499217 0.0014211129 -3.0530467 0 548700 -3.0530467 -3.0530467 -0.0014542024 -0.0019977079 -0.0014571167 -0.00090778255 -3.0530467 0 548800 -3.0530467 -3.0530467 -2.9637517e-05 -0.00010244048 0.0002034299 -0.00018990197 -3.0530467 0 548900 -3.0530467 -3.0530467 2.0743241e-08 -1.9570653e-05 8.1835944e-05 -6.2203061e-05 -3.0530467 0 549000 -3.0530467 -3.0530467 9.7151762e-07 3.1080896e-08 7.3831426e-06 -4.4996706e-06 -3.0530467 0 549065 -3.0530467 -3.0530467 1.5930655e-07 2.505458e-08 -4.7501619e-08 5.0036668e-07 -3.0530467 0 Loop time of 20.512 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 = -3.0528788086 -3.05304670892 -3.05304670892 Force two-norm initial, final = 0.0256282 9.04221e-10 Force max component initial, final = 0.0247145 6.85474e-10 Final line search alpha, max atom move = 0.5 3.42737e-10 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.051 | 20.051 | 20.051 | 0.0 | 97.75 Neigh | 0.015124 | 0.015124 | 0.015124 | 0.0 | 0.07 Comm | 0.12646 | 0.12646 | 0.12646 | 0.0 | 0.62 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.0018446 | 0.0018446 | 0.0018446 | 0.0 | 0.01 Other | | 0.3176 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147242 ave 147242 max 147242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147242 Ave neighs/atom = 1269.33 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 : 549065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549065 -3.0543796 -3.0543796 -4.8743943 -1.1827337 0.60220681 -14.042656 -3.0543796 0 549100 -3.0544799 -3.0544799 -0.10288897 -0.2840374 0.12283065 -0.14746017 -3.0544799 0 549200 -3.0544845 -3.0544845 0.030520958 0.00034092172 0.072353237 0.018868715 -3.0544845 0 549300 -3.0544846 -3.0544846 0.0122147 0.014704676 -0.0074297371 0.02936916 -3.0544846 0 549400 -3.0544846 -3.0544846 0.00057325884 0.00047870633 0.00094182848 0.00029924173 -3.0544846 0 549408 -3.0544846 -3.0544846 -0.00038251178 -0.00066488522 -8.351092e-05 -0.00039913919 -3.0544846 0 Loop time of 6.6455 on 1 procs for 343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05437964144 -3.05448462198 -3.05448462198 Force two-norm initial, final = 0.0200571 1.25242e-06 Force max component initial, final = 0.0192277 9.10025e-07 Final line search alpha, max atom move = 1 9.10025e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4952 | 6.4952 | 6.4952 | 0.0 | 97.74 Neigh | 0.0042222 | 0.0042222 | 0.0042222 | 0.0 | 0.06 Comm | 0.041887 | 0.041887 | 0.041887 | 0.0 | 0.63 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.01 Other | | 0.1034 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147306 ave 147306 max 147306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147306 Ave neighs/atom = 1269.88 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549408 -3.0552422 -3.0552422 -2.7895469 -1.9201537 1.3769313 -7.8254185 -3.0552422 0 549500 -3.0552807 -3.0552807 -0.095069436 -0.057141497 0.05845286 -0.28651967 -3.0552807 0 549600 -3.0552813 -3.0552813 -0.11147992 -0.1723315 -0.080974672 -0.081133579 -3.0552813 0 549700 -3.0552814 -3.0552814 -0.052274713 0.09803189 -0.17434165 -0.080514375 -3.0552814 0 549800 -3.0552815 -3.0552815 -0.00055137622 -0.00065840583 0.00094815114 -0.001943874 -3.0552815 0 549900 -3.0552815 -3.0552815 0.00024568856 0.00016386867 0.00034928423 0.00022391278 -3.0552815 0 550000 -3.0552815 -3.0552815 1.8943876e-07 -7.1278812e-07 -6.4918151e-06 7.7729195e-06 -3.0552815 0 550073 -3.0552815 -3.0552815 -1.6106595e-08 5.5664269e-09 5.303725e-08 -1.0692346e-07 -3.0552815 0 Loop time of 12.9071 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05524216683 -3.05528147847 -3.05528147847 Force two-norm initial, final = 0.0116823 1.80634e-10 Force max component initial, final = 0.0107113 1.46361e-10 Final line search alpha, max atom move = 0.5 7.31803e-11 Iterations, force evaluations = 665 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.618 | 12.618 | 12.618 | 0.0 | 97.76 Neigh | 0.0042491 | 0.0042491 | 0.0042491 | 0.0 | 0.03 Comm | 0.081871 | 0.081871 | 0.081871 | 0.0 | 0.63 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.01 Other | | 0.2018 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147210 ave 147210 max 147210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147210 Ave neighs/atom = 1269.05 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 : 550073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550073 -3.0553096 -3.0553096 -0.15954044 -2.5180903 2.2198568 -0.18038775 -3.0553096 0 550100 -3.0553179 -3.0553179 -0.19532623 -0.17304733 0.23497799 -0.64790934 -3.0553179 0 550200 -3.0553193 -3.0553193 -0.022704235 -0.10145041 -0.045366223 0.078703925 -3.0553193 0 550300 -3.0553196 -3.0553196 -0.024779813 -0.077385116 -0.035455789 0.038501466 -3.0553196 0 550400 -3.0553197 -3.0553197 -0.0055499722 0.005925557 0.02745488 -0.050030354 -3.0553197 0 550500 -3.0553197 -3.0553197 8.8032165e-05 0.00013645622 -0.001516848 0.0016444882 -3.0553197 0 550600 -3.0553197 -3.0553197 0.00095266 0.00081860628 0.00082846527 0.0012109085 -3.0553197 0 550696 -3.0553197 -3.0553197 0.0001565538 0.00035883095 9.8263129e-05 1.2567315e-05 -3.0553197 0 Loop time of 12.0778 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05530959548 -3.05531973764 -3.05531973764 Force two-norm initial, final = 0.00491906 5.33092e-07 Force max component initial, final = 0.00344609 4.91117e-07 Final line search alpha, max atom move = 1 4.91117e-07 Iterations, force evaluations = 623 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.811 | 11.811 | 11.811 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075704 | 0.075704 | 0.075704 | 0.0 | 0.63 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.01 Other | | 0.1892 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147278 ave 147278 max 147278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147278 Ave neighs/atom = 1269.64 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 : 550696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550696 -3.0546377 -3.0546377 2.3903438 -2.9023519 2.9077149 7.1656684 -3.0546377 0 550700 -3.0546461 -3.0546461 -7.531733 -11.612997 -10.455692 -0.52650974 -3.0546461 0 550800 -3.0546672 -3.0546672 -0.040387648 -0.0035512644 -0.072625541 -0.044986138 -3.0546672 0 550900 -3.0546674 -3.0546674 -0.015527747 0.0099842676 -0.0065078503 -0.050059657 -3.0546674 0 551000 -3.0546675 -3.0546675 -0.0020343879 0.00253299 -0.0099780001 0.0013418465 -3.0546675 0 551100 -3.0546675 -3.0546675 0.0012451373 0.0012727502 0.0014094636 0.001053198 -3.0546675 0 551200 -3.0546675 -3.0546675 0.00059118547 -0.00011910994 -0.00043753625 0.0023302026 -3.0546675 0 551285 -3.0546675 -3.0546675 4.9061808e-06 -9.5641688e-06 4.2414444e-07 2.3858567e-05 -3.0546675 0 Loop time of 11.3129 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05463765942 -3.0546675088 -3.0546675088 Force two-norm initial, final = 0.0117242 3.59181e-08 Force max component initial, final = 0.00980634 3.26494e-08 Final line search alpha, max atom move = 1 3.26494e-08 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.057 | 11.057 | 11.057 | 0.0 | 97.74 Neigh | 0.006088 | 0.006088 | 0.006088 | 0.0 | 0.05 Comm | 0.072427 | 0.072427 | 0.072427 | 0.0 | 0.64 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.01 Other | | 0.1762 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147270 ave 147270 max 147270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147270 Ave neighs/atom = 1269.57 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 : 551285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551285 -3.0534629 -3.0534629 4.293516 -3.0194879 3.2620257 12.63801 -3.0534629 0 551300 -3.0535265 -3.0535265 0.59766427 1.5009438 1.3387403 -1.0466913 -3.0535265 0 551400 -3.0535338 -3.0535338 -0.22347286 -0.020808548 -0.32347887 -0.32613115 -3.0535338 0 551500 -3.0535347 -3.0535347 0.069887271 0.088477154 0.0664748 0.054709859 -3.0535347 0 551600 -3.0535348 -3.0535348 -0.024036735 0.015738859 -0.099837457 0.011988392 -3.0535348 0 551700 -3.0535348 -3.0535348 0.013265684 0.075565425 -0.020018164 -0.015750211 -3.0535348 0 551800 -3.0535348 -3.0535348 0.0087374784 -0.0047262263 0.019252117 0.011686545 -3.0535348 0 551900 -3.0535348 -3.0535348 -0.0053841246 -0.010652729 0.00084817258 -0.0063478174 -3.0535348 0 552000 -3.0535348 -3.0535348 -0.00027990933 -0.0004004892 -0.00038323156 -5.6007238e-05 -3.0535348 0 552100 -3.0535348 -3.0535348 -1.9024294e-05 -0.00013181291 -1.5383358e-05 9.0123392e-05 -3.0535348 0 552200 -3.0535348 -3.0535348 -4.2359188e-07 -1.0088341e-06 -6.8458552e-07 4.2264401e-07 -3.0535348 0 552250 -3.0535348 -3.0535348 -3.1597358e-08 -3.0459684e-08 -3.9390721e-08 -2.4941669e-08 -3.0535348 0 Loop time of 18.7268 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05346286643 -3.05353479769 -3.05353479769 Force two-norm initial, final = 0.0189806 7.63892e-11 Force max component initial, final = 0.0172978 5.39224e-11 Final line search alpha, max atom move = 1 5.39224e-11 Iterations, force evaluations = 965 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.303 | 18.303 | 18.303 | 0.0 | 97.74 Neigh | 0.0091481 | 0.0091481 | 0.0091481 | 0.0 | 0.05 Comm | 0.11952 | 0.11952 | 0.11952 | 0.0 | 0.64 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0018306 | 0.0018306 | 0.0018306 | 0.0 | 0.01 Other | | 0.2931 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147310 ave 147310 max 147310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147310 Ave neighs/atom = 1269.91 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 : 552250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552250 -3.0520655 -3.0520655 5.287778 -2.9521161 3.2677373 15.547713 -3.0520655 0 552300 -3.0521642 -3.0521642 0.12853216 -0.6045835 1.9113769 -0.92119696 -3.0521642 0 552400 -3.0521678 -3.0521678 0.03013034 0.054563745 0.042656811 -0.0068295347 -3.0521678 0 552500 -3.0521678 -3.0521678 0.016867097 0.024068288 0.0079739525 0.01855905 -3.0521678 0 552600 -3.0521678 -3.0521678 0.0016094401 -0.01257396 0.0028484056 0.014553875 -3.0521678 0 552700 -3.0521678 -3.0521678 5.5721724e-05 2.4104778e-05 -0.00019842189 0.00034148228 -3.0521678 0 552800 -3.0521678 -3.0521678 3.1902117e-05 2.5906507e-05 -8.3934242e-05 0.00015373409 -3.0521678 0 552900 -3.0521678 -3.0521678 2.6884245e-08 -2.4060776e-07 6.243727e-08 2.5882323e-07 -3.0521678 0 552956 -3.0521678 -3.0521678 4.2812432e-10 5.349503e-09 -5.1130643e-09 1.0479342e-09 -3.0521678 0 Loop time of 13.8094 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 = -3.05206549823 -3.05216782773 -3.05216782773 Force two-norm initial, final = 0.0228954 2.04729e-11 Force max component initial, final = 0.0212858 7.32731e-12 Final line search alpha, max atom move = 0.5 3.66365e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.493 | 13.493 | 13.493 | 0.0 | 97.71 Neigh | 0.011364 | 0.011364 | 0.011364 | 0.0 | 0.08 Comm | 0.08801 | 0.08801 | 0.08801 | 0.0 | 0.64 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 0.01 Other | | 0.2158 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147190 ave 147190 max 147190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147190 Ave neighs/atom = 1268.88 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 : 552956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552956 -3.0506606 -3.0506606 5.4845319 -2.7190557 3.013442 16.159209 -3.0506606 0 553000 -3.0507658 -3.0507658 -0.30012441 -0.083599341 -0.82933283 0.012558954 -3.0507658 0 553100 -3.0507686 -3.0507686 -0.027020019 -0.048099455 0.013155594 -0.046116195 -3.0507686 0 553200 -3.0507687 -3.0507687 -0.02345986 0.022041097 -0.058454945 -0.033965731 -3.0507687 0 553300 -3.0507687 -3.0507687 -0.0012895759 -0.00068000932 -0.0029905864 -0.00019813214 -3.0507687 0 553400 -3.0507687 -3.0507687 1.4483387e-05 2.2213837e-05 7.9592195e-05 -5.8355871e-05 -3.0507687 0 553500 -3.0507687 -3.0507687 5.6934568e-06 4.4630612e-06 -6.5549674e-06 1.9172277e-05 -3.0507687 0 553600 -3.0507687 -3.0507687 -2.0660375e-07 -2.3887926e-07 -9.2343464e-08 -2.8858853e-07 -3.0507687 0 553662 -3.0507687 -3.0507687 1.7087544e-10 1.1988226e-09 -5.9666085e-10 -8.9535471e-11 -3.0507687 0 Loop time of 13.8976 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 = -3.05066061685 -3.05076866211 -3.05076866211 Force two-norm initial, final = 0.02361 2.33166e-11 Force max component initial, final = 0.0221301 6.15282e-12 Final line search alpha, max atom move = 0.5 3.07641e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.578 | 13.578 | 13.578 | 0.0 | 97.70 Neigh | 0.013885 | 0.013885 | 0.013885 | 0.0 | 0.10 Comm | 0.088485 | 0.088485 | 0.088485 | 0.0 | 0.64 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.01 Other | | 0.2161 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147118 ave 147118 max 147118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147118 Ave neighs/atom = 1268.26 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 : 553662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553662 -3.0493781 -3.0493781 5.1229346 -2.3858696 2.6163573 15.138316 -3.0493781 0 553700 -3.0494695 -3.0494695 -0.080549607 0.0095392565 -0.79777069 0.54658261 -3.0494695 0 553800 -3.0494723 -3.0494723 -0.039263506 -0.042276638 -0.034298119 -0.041215761 -3.0494723 0 553900 -3.0494723 -3.0494723 0.019386068 -0.0034678168 0.019299814 0.042326207 -3.0494723 0 554000 -3.0494723 -3.0494723 -0.0035964895 -0.0016462198 0.009697215 -0.018840464 -3.0494723 0 554100 -3.0494723 -3.0494723 0.00054371277 0.00049476226 0.0012155341 -7.9158073e-05 -3.0494723 0 554200 -3.0494723 -3.0494723 2.5387886e-05 -1.146741e-05 8.2179202e-05 5.4518652e-06 -3.0494723 0 554300 -3.0494723 -3.0494723 -1.4693122e-07 -9.0994471e-07 4.2178188e-07 4.7369164e-08 -3.0494723 0 554373 -3.0494723 -3.0494723 -3.606407e-10 -5.3458778e-08 2.4571114e-08 2.7805742e-08 -3.0494723 0 Loop time of 13.479 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 = -3.04937814733 -3.04947232658 -3.04947232658 Force two-norm initial, final = 0.0220326 1.22233e-10 Force max component initial, final = 0.020739 7.32673e-11 Final line search alpha, max atom move = 0.5 3.66336e-11 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.184 | 13.184 | 13.184 | 0.0 | 97.81 Neigh | 0.013514 | 0.013514 | 0.013514 | 0.0 | 0.10 Comm | 0.075487 | 0.075487 | 0.075487 | 0.0 | 0.56 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.01 Other | | 0.2045 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147046 ave 147046 max 147046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147046 Ave neighs/atom = 1267.64 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 : 554373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554373 -3.0482861 -3.0482861 4.4151667 -2.0022212 2.1453578 13.102364 -3.0482861 0 554400 -3.0483527 -3.0483527 0.16593961 0.040009234 -0.43485908 0.89266867 -3.0483527 0 554500 -3.048357 -3.048357 0.019861793 0.042645534 0.11499557 -0.098055726 -3.048357 0 554600 -3.048357 -3.048357 -0.0027221101 0.051507471 -0.0024120211 -0.057261781 -3.048357 0 554700 -3.048357 -3.048357 -0.0016260562 0.00043723602 0.0040972409 -0.0094126455 -3.048357 0 554800 -3.048357 -3.048357 0.00014210168 0.001394775 -0.0011148661 0.00014639615 -3.048357 0 554900 -3.048357 -3.048357 -0.00024737309 -0.00010367768 -0.00022650833 -0.00041193328 -3.048357 0 555000 -3.048357 -3.048357 -0.00016320009 -5.0691328e-06 -0.00036381715 -0.00012071398 -3.048357 0 555079 -3.048357 -3.048357 -1.0362241e-08 -1.4919698e-06 3.852136e-07 1.0756695e-06 -3.048357 0 Loop time of 13.4763 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 = -3.04828609426 -3.04835702725 -3.04835702725 Force two-norm initial, final = 0.0190303 4.11756e-08 Force max component initial, final = 0.0179556 7.2788e-09 Final line search alpha, max atom move = 0.5 3.6394e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.188 | 13.188 | 13.188 | 0.0 | 97.86 Neigh | 0.0083838 | 0.0083838 | 0.0083838 | 0.0 | 0.06 Comm | 0.074783 | 0.074783 | 0.074783 | 0.0 | 0.55 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.01 Other | | 0.2041 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147142 ave 147142 max 147142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147142 Ave neighs/atom = 1268.47 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 : 555079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555079 -3.0474174 -3.0474174 3.5211151 -1.5832154 1.6506708 10.49589 -3.0474174 0 555100 -3.0474608 -3.0474608 0.27913935 0.55405841 0.71341299 -0.43005336 -3.0474608 0 555200 -3.0474636 -3.0474636 0.11333205 0.0033606324 0.14961579 0.18701972 -3.0474636 0 555300 -3.0474637 -3.0474637 -0.07211427 -0.08468702 -0.030131295 -0.10152449 -3.0474637 0 555400 -3.0474638 -3.0474638 0.01326847 0.011983865 0.01586757 0.011953977 -3.0474638 0 555500 -3.0474638 -3.0474638 -0.0016391189 -0.0023665399 -0.0035094583 0.00095864148 -3.0474638 0 555600 -3.0474638 -3.0474638 0.00026455191 0.00020308683 8.5756525e-05 0.00050481239 -3.0474638 0 555637 -3.0474638 -3.0474638 -0.00015752605 -6.0116128e-05 -0.00012180246 -0.00029065958 -3.0474638 0 Loop time of 10.2476 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 = -3.04741738291 -3.04746375332 -3.04746375332 Force two-norm initial, final = 0.0152307 5.61684e-07 Force max component initial, final = 0.0143878 3.98431e-07 Final line search alpha, max atom move = 1 3.98431e-07 Iterations, force evaluations = 558 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.023 | 10.023 | 10.023 | 0.0 | 97.81 Neigh | 0.010133 | 0.010133 | 0.010133 | 0.0 | 0.10 Comm | 0.057763 | 0.057763 | 0.057763 | 0.0 | 0.56 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.01 Other | | 0.1558 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147126 ave 147126 max 147126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147126 Ave neighs/atom = 1268.33 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 : 555637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555637 -3.0467856 -3.0467856 2.5664291 -1.1401729 1.1783265 7.6611338 -3.0467856 0 555700 -3.0468104 -3.0468104 0.018495747 0.017126535 -0.03145742 0.069818128 -3.0468104 0 555800 -3.046811 -3.046811 0.060758117 0.023544429 0.01206004 0.14666988 -3.046811 0 555900 -3.046811 -3.046811 0.0018924718 -0.00086816124 0.0025831652 0.0039624115 -3.046811 0 556000 -3.046811 -3.046811 -5.5766441e-05 4.7749769e-05 -3.6976093e-05 -0.000178073 -3.046811 0 556100 -3.046811 -3.046811 -2.1434329e-05 -5.56372e-06 -3.5177066e-05 -2.3562199e-05 -3.046811 0 556200 -3.046811 -3.046811 -3.207751e-06 -6.382746e-06 -4.228687e-06 9.881801e-07 -3.046811 0 556300 -3.046811 -3.046811 -1.536128e-06 -5.6286784e-06 -1.5482019e-07 1.1751146e-06 -3.046811 0 556343 -3.046811 -3.046811 -5.20291e-10 3.9939264e-08 1.6069527e-08 -5.7569664e-08 -3.046811 0 Loop time of 13.063 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 = -3.04678556857 -3.04681104557 -3.04681104557 Force two-norm initial, final = 0.0111151 3.77222e-10 Force max component initial, final = 0.0105044 8.59442e-11 Final line search alpha, max atom move = 0.5 4.29721e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.781 | 12.781 | 12.781 | 0.0 | 97.84 Neigh | 0.0085449 | 0.0085449 | 0.0085449 | 0.0 | 0.07 Comm | 0.073102 | 0.073102 | 0.073102 | 0.0 | 0.56 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.01 Other | | 0.1994 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147011 ave 147011 max 147011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147011 Ave neighs/atom = 1267.34 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 : 556343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556343 -3.0463959 -3.0463959 1.5760216 -0.70480267 0.71033618 4.7225314 -3.0463959 0 556400 -3.0464061 -3.0464061 -0.025177275 0.0053424183 -0.081759524 0.00088528131 -3.0464061 0 556500 -3.0464064 -3.0464064 0.08582407 0.09904271 0.10696607 0.051463428 -3.0464064 0 556600 -3.0464064 -3.0464064 -0.00034079692 0.00025294623 -0.0038902471 0.0026149101 -3.0464064 0 556700 -3.0464064 -3.0464064 3.1765629e-05 6.1830899e-05 8.6126326e-05 -5.2660338e-05 -3.0464064 0 556750 -3.0464064 -3.0464064 6.2346117e-05 0.0001217017 9.6182124e-05 -3.0845472e-05 -3.0464064 0 Loop time of 7.69941 on 1 procs for 407 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04639586032 -3.04640639383 -3.04640639383 Force two-norm initial, final = 0.00686523 2.8794e-07 Force max component initial, final = 0.00647634 1.66919e-07 Final line search alpha, max atom move = 0.5 8.34596e-08 Iterations, force evaluations = 407 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5402 | 7.5402 | 7.5402 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042753 | 0.042753 | 0.042753 | 0.0 | 0.56 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.01 Other | | 0.1158 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146959 ave 146959 max 146959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146959 Ave neighs/atom = 1266.89 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 : 556750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556750 -3.0462498 -3.0462498 0.60955652 -0.24525461 0.27244841 1.8014758 -3.0462498 0 556800 -3.0462522 -3.0462522 -0.010345155 0.01894857 -0.023297661 -0.026686375 -3.0462522 0 556900 -3.0462523 -3.0462523 -0.011946926 -0.021174555 0.0161225 -0.030788724 -3.0462523 0 557000 -3.0462523 -3.0462523 -0.016958112 -0.03285568 -0.01840894 0.00039028504 -3.0462523 0 557100 -3.0462523 -3.0462523 -0.0023830069 4.4538158e-05 -0.0081775211 0.00098396225 -3.0462523 0 557200 -3.0462523 -3.0462523 0.00050115184 0.0012782785 0.0014141025 -0.0011889254 -3.0462523 0 557300 -3.0462523 -3.0462523 0.00020803659 8.1585534e-05 0.00073077424 -0.00018825 -3.0462523 0 557400 -3.0462523 -3.0462523 7.6633296e-06 -2.2170305e-06 2.3169873e-05 2.0371459e-06 -3.0462523 0 557456 -3.0462523 -3.0462523 -6.0360123e-09 -8.2639517e-08 2.3966289e-07 -1.7513141e-07 -3.0462523 0 Loop time of 13.2702 on 1 procs for 706 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 = -3.04624976955 -3.04625228578 -3.04625228578 Force two-norm initial, final = 0.00267088 4.81754e-09 Force max component initial, final = 0.00247076 1.13688e-09 Final line search alpha, max atom move = 0.5 5.68442e-10 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.99 | 12.99 | 12.99 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081001 | 0.081001 | 0.081001 | 0.0 | 0.61 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.01 Other | | 0.1983 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146934 ave 146934 max 146934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146934 Ave neighs/atom = 1266.67 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 : 557456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557456 -3.0463476 -3.0463476 -0.35117227 0.18197977 -0.1564779 -1.0790187 -3.0463476 0 557500 -3.0463491 -3.0463491 0.0022997517 0.12920448 -0.21423804 0.091932809 -3.0463491 0 557600 -3.0463492 -3.0463492 0.038272886 0.017582526 -0.01145504 0.10869117 -3.0463492 0 557700 -3.0463492 -3.0463492 0.014019059 0.0011908613 0.024264897 0.016601418 -3.0463492 0 557800 -3.0463492 -3.0463492 0.00013147537 0.00018738483 0.00043457542 -0.00022753414 -3.0463492 0 557900 -3.0463492 -3.0463492 1.857017e-05 7.6307129e-05 -1.9925836e-05 -6.7078238e-07 -3.0463492 0 558000 -3.0463492 -3.0463492 1.346213e-05 -2.2746128e-05 4.7988701e-05 1.5143818e-05 -3.0463492 0 558100 -3.0463492 -3.0463492 -2.8800288e-06 -1.9025985e-06 -3.7367641e-06 -3.0007239e-06 -3.0463492 0 558163 -3.0463492 -3.0463492 -5.686614e-09 -8.8687426e-09 -5.1655294e-09 -3.0255699e-09 -3.0463492 0 Loop time of 12.3417 on 1 procs for 707 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04634757633 -3.04634922021 -3.04634922021 Force two-norm initial, final = 0.00166969 1.75776e-10 Force max component initial, final = 0.00147996 3.78865e-11 Final line search alpha, max atom move = 0.5 1.89432e-11 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.083 | 12.083 | 12.083 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070503 | 0.070503 | 0.070503 | 0.0 | 0.57 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.01 Other | | 0.1868 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146943 ave 146943 max 146943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146943 Ave neighs/atom = 1266.75 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 : 558163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558163 -3.046689 -3.046689 -1.2902213 0.58826949 -0.57715626 -3.8817772 -3.046689 0 558200 -3.0466964 -3.0466964 -0.078596077 0.11551412 -0.022314833 -0.32898752 -3.0466964 0 558300 -3.0466968 -3.0466968 -0.012889456 -0.016664573 -0.058904076 0.036900281 -3.0466968 0 558400 -3.0466968 -3.0466968 0.00011000003 -0.00062509216 -0.0003123635 0.0012674557 -3.0466968 0 558500 -3.0466968 -3.0466968 3.82705e-05 4.702999e-05 2.563868e-05 4.214283e-05 -3.0466968 0 558519 -3.0466968 -3.0466968 -2.5230396e-08 -1.8755477e-07 7.8383517e-08 3.3480063e-08 -3.0466968 0 Loop time of 6.28682 on 1 procs for 356 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04668899214 -3.04669679365 -3.04669679365 Force two-norm initial, final = 0.00564823 8.80519e-09 Force max component initial, final = 0.00532404 2.04644e-09 Final line search alpha, max atom move = 0.5 1.02322e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1546 | 6.1546 | 6.1546 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036136 | 0.036136 | 0.036136 | 0.0 | 0.57 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.01 Other | | 0.09556 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146942 ave 146942 max 146942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146942 Ave neighs/atom = 1266.74 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 : 558519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558519 -3.0472731 -3.0472731 -2.197306 0.96959682 -0.98980147 -6.5717134 -3.0472731 0 558600 -3.0472932 -3.0472932 -0.090533485 -0.030253267 -0.054797842 -0.18654935 -3.0472932 0 558700 -3.0472936 -3.0472936 -0.0075640209 0.003730451 -0.011116375 -0.015306139 -3.0472936 0 558800 -3.0472936 -3.0472936 0.010104554 0.012594345 0.0306693 -0.012949985 -3.0472936 0 558900 -3.0472936 -3.0472936 3.7136989e-05 0.00037900073 0.00035561348 -0.00062320324 -3.0472936 0 559000 -3.0472936 -3.0472936 5.2979296e-05 -2.0536997e-05 0.0002114363 -3.1961414e-05 -3.0472936 0 559100 -3.0472936 -3.0472936 2.6120684e-06 3.8610906e-06 1.2564292e-07 3.8494717e-06 -3.0472936 0 559200 -3.0472936 -3.0472936 -3.8588793e-09 -6.3747517e-08 1.7470641e-08 3.4700238e-08 -3.0472936 0 559225 -3.0472936 -3.0472936 -1.348862e-10 1.6283463e-10 -1.5519305e-10 -4.1230018e-10 -3.0472936 0 Loop time of 12.4566 on 1 procs for 706 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 = -3.04727312652 -3.04729362174 -3.04729362174 Force two-norm initial, final = 0.00952639 9.62188e-12 Force max component initial, final = 0.00901255 2.60929e-12 Final line search alpha, max atom move = 0.5 1.30464e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.19 | 12.19 | 12.19 | 0.0 | 97.86 Neigh | 0.0050778 | 0.0050778 | 0.0050778 | 0.0 | 0.04 Comm | 0.071011 | 0.071011 | 0.071011 | 0.0 | 0.57 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.01 Other | | 0.1896 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147042 ave 147042 max 147042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147042 Ave neighs/atom = 1267.6 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559225 -3.0480948 -3.0480948 -3.0265482 1.3526031 -1.3842191 -9.0480288 -3.0480948 0 559300 -3.0481324 -3.0481324 -0.23009116 0.052362653 -0.46452851 -0.27810763 -3.0481324 0 559400 -3.0481334 -3.0481334 -0.018806877 -0.093748653 -0.04778106 0.085109084 -3.0481334 0 559500 -3.0481335 -3.0481335 0.0023275748 0.0089270149 0.001228064 -0.0031723546 -3.0481335 0 559600 -3.0481335 -3.0481335 0.00019639667 0.00018309566 0.00018803485 0.00021805949 -3.0481335 0 559665 -3.0481335 -3.0481335 -9.838539e-05 -0.00017490656 -0.0001143816 -5.8680096e-06 -3.0481335 0 Loop time of 7.79039 on 1 procs for 440 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04809478981 -3.04813345753 -3.04813345753 Force two-norm initial, final = 0.0131155 3.24482e-07 Force max component initial, final = 0.0124066 2.39768e-07 Final line search alpha, max atom move = 0.5 1.19884e-07 Iterations, force evaluations = 440 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6234 | 7.6234 | 7.6234 | 0.0 | 97.86 Neigh | 0.0041862 | 0.0041862 | 0.0041862 | 0.0 | 0.05 Comm | 0.04446 | 0.04446 | 0.04446 | 0.0 | 0.57 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.01 Other | | 0.1177 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559665 -3.0491405 -3.0491405 -3.7886225 1.6891798 -1.791914 -11.263133 -3.0491405 0 559700 -3.0491946 -3.0491946 0.70912587 0.427981 1.4841287 0.21526795 -3.0491946 0 559800 -3.0491999 -3.0491999 0.48532069 0.6898247 0.46700607 0.2991313 -3.0491999 0 559900 -3.0492008 -3.0492008 -0.047069389 0.0031607122 -0.024677633 -0.11969125 -3.0492008 0 560000 -3.0492009 -3.0492009 -0.021007571 0.035652477 -0.060384844 -0.038290346 -3.0492009 0 560100 -3.0492009 -3.0492009 -0.0001653438 0.014405143 0.024651875 -0.03955305 -3.0492009 0 560200 -3.0492009 -3.0492009 0.0074932588 0.025581957 0.0019843504 -0.0050865314 -3.0492009 0 560300 -3.0492009 -3.0492009 0.0035974355 0.0050271363 0.0059605886 -0.00019541843 -3.0492009 0 560400 -3.0492009 -3.0492009 -1.3097302e-05 4.3944146e-05 -0.00010826196 2.5025906e-05 -3.0492009 0 560432 -3.0492009 -3.0492009 -6.9989227e-06 3.4125011e-05 -6.8434941e-05 1.3313162e-05 -3.0492009 0 Loop time of 14.0495 on 1 procs for 767 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 = -3.04914048846 -3.04920089261 -3.04920089261 Force two-norm initial, final = 0.0163373 6.65357e-07 Force max component initial, final = 0.0154405 1.45029e-07 Final line search alpha, max atom move = 0.5 7.25143e-08 Iterations, force evaluations = 767 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.746 | 13.746 | 13.746 | 0.0 | 97.84 Neigh | 0.0085993 | 0.0085993 | 0.0085993 | 0.0 | 0.06 Comm | 0.080336 | 0.080336 | 0.080336 | 0.0 | 0.57 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.01 Other | | 0.2132 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147190 ave 147190 max 147190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147190 Ave neighs/atom = 1268.88 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 : 560432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560432 -3.0503795 -3.0503795 -4.3917801 2.0077247 -2.1702517 -13.012813 -3.0503795 0 560500 -3.0504583 -3.0504583 -0.14797977 -0.75828103 -0.0029585464 0.31730026 -3.0504583 0 560600 -3.0504609 -3.0504609 -0.16190164 -0.17713349 -0.12702917 -0.18154225 -3.0504609 0 560700 -3.0504612 -3.0504612 0.033402009 0.071137709 0.080202359 -0.051134042 -3.0504612 0 560800 -3.0504613 -3.0504613 -0.01092003 -0.041167371 -0.048063189 0.056470469 -3.0504613 0 560900 -3.0504613 -3.0504613 -0.0060905643 -0.0060368285 -0.010985826 -0.0012490385 -3.0504613 0 561000 -3.0504613 -3.0504613 -5.0305471e-05 -3.9046909e-05 -2.3276753e-05 -8.8592751e-05 -3.0504613 0 561100 -3.0504613 -3.0504613 4.7493433e-07 4.4375833e-06 4.182584e-07 -3.4310387e-06 -3.0504613 0 561138 -3.0504613 -3.0504613 2.3982676e-09 1.3403141e-07 -1.1676164e-07 -1.007497e-08 -3.0504613 0 Loop time of 13.0914 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05037945377 -3.05046131532 -3.05046131532 Force two-norm initial, final = 0.0189079 9.52749e-10 Force max component initial, final = 0.0178342 1.95679e-10 Final line search alpha, max atom move = 0.5 9.78397e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.81 | 12.81 | 12.81 | 0.0 | 97.85 Neigh | 0.008323 | 0.008323 | 0.008323 | 0.0 | 0.06 Comm | 0.074069 | 0.074069 | 0.074069 | 0.0 | 0.57 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.01 Other | | 0.1983 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 561138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561138 -3.0517503 -3.0517503 -4.7458724 2.2854028 -2.5068756 -14.016144 -3.0517503 0 561200 -3.0518436 -3.0518436 -0.80533716 -1.0702115 -2.0422993 0.69649932 -3.0518436 0 561300 -3.0518469 -3.0518469 0.1888044 0.12329301 -0.065878587 0.50899877 -3.0518469 0 561400 -3.051847 -3.051847 0.048482582 0.07599351 0.04791208 0.021542156 -3.051847 0 561500 -3.051847 -3.051847 -0.0037646644 -0.001944418 -0.0033787136 -0.0059708617 -3.051847 0 561600 -3.051847 -3.051847 -0.0063252802 -0.00060511385 -0.0093672754 -0.0090034513 -3.051847 0 561700 -3.051847 -3.051847 -0.00028391126 0.00018458749 -0.0012972083 0.00026088705 -3.051847 0 561800 -3.051847 -3.051847 -0.00018224298 -0.00035429189 -0.00017000309 -2.2433961e-05 -3.051847 0 561844 -3.051847 -3.051847 1.3088415e-07 -1.8143693e-06 4.223788e-06 -2.0167663e-06 -3.051847 0 Loop time of 13.2289 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05175029904 -3.05184699189 -3.05184699189 Force two-norm initial, final = 0.0204329 9.60054e-08 Force max component initial, final = 0.0192032 1.99006e-08 Final line search alpha, max atom move = 0.5 9.95028e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.944 | 12.944 | 12.944 | 0.0 | 97.85 Neigh | 0.0083473 | 0.0083473 | 0.0083473 | 0.0 | 0.06 Comm | 0.074734 | 0.074734 | 0.074734 | 0.0 | 0.56 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.01 Other | | 0.2005 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 561844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561844 -3.0531413 -3.0531413 -4.7212912 2.513525 -2.7857352 -13.891663 -3.0531413 0 561900 -3.0532353 -3.0532353 -0.13143177 -0.097025904 -0.28294929 -0.014320122 -3.0532353 0 562000 -3.0532376 -3.0532376 -0.026097298 -0.024261381 -0.037329082 -0.016701432 -3.0532376 0 562100 -3.0532376 -3.0532376 0.013974275 0.0093122056 0.02721538 0.0053952405 -3.0532376 0 562200 -3.0532376 -3.0532376 -0.001231511 0.031179675 -0.030374724 -0.0044994844 -3.0532376 0 562300 -3.0532376 -3.0532376 0.0020012876 0.0023880589 0.0037285458 -0.00011274186 -3.0532376 0 562400 -3.0532376 -3.0532376 0.00012336762 0.00012423609 0.00016203865 8.3828122e-05 -3.0532376 0 562500 -3.0532376 -3.0532376 3.545101e-05 4.2869063e-05 2.7901349e-05 3.5582619e-05 -3.0532376 0 562551 -3.0532376 -3.0532376 -2.7223164e-08 -9.5485343e-09 -3.3911256e-08 -3.8209701e-08 -3.0532376 0 Loop time of 13.2043 on 1 procs for 707 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 = -3.05314127565 -3.05323764108 -3.05323764108 Force two-norm initial, final = 0.0203841 1.98538e-09 Force max component initial, final = 0.0190262 4.86578e-10 Final line search alpha, max atom move = 0.5 2.43289e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.919 | 12.919 | 12.919 | 0.0 | 97.84 Neigh | 0.0095499 | 0.0095499 | 0.0095499 | 0.0 | 0.07 Comm | 0.074811 | 0.074811 | 0.074811 | 0.0 | 0.57 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.01 Other | | 0.1999 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147142 ave 147142 max 147142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147142 Ave neighs/atom = 1268.47 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 : 562551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562551 -3.0543719 -3.0543719 -4.0934587 2.6571646 -2.9040397 -12.033501 -3.0543719 0 562600 -3.0544389 -3.0544389 0.47945795 1.1545748 0.84298017 -0.55918109 -3.0544389 0 562700 -3.0544449 -3.0544449 -0.3066821 -0.81073886 -0.12293344 0.013626007 -3.0544449 0 562800 -3.054446 -3.054446 -0.076275888 -0.1002111 0.023370274 -0.15198684 -3.054446 0 562900 -3.0544461 -3.0544461 -0.00093237131 0.040431058 -0.056075679 0.012847507 -3.0544461 0 563000 -3.0544461 -3.0544461 0.011695162 -0.017208916 0.016329412 0.035964991 -3.0544461 0 563100 -3.0544461 -3.0544461 0.029721106 0.017646431 0.027820896 0.043695989 -3.0544461 0 563200 -3.0544461 -3.0544461 0.00019003469 0.00019556584 0.00030287783 7.1660405e-05 -3.0544461 0 563257 -3.0544461 -3.0544461 -1.6392167e-07 -2.0292847e-06 8.6445614e-07 6.7306355e-07 -3.0544461 0 Loop time of 13.0992 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05437187165 -3.05444612155 -3.05444612155 Force two-norm initial, final = 0.0179317 1.07862e-07 Force max component initial, final = 0.0164758 3.13479e-08 Final line search alpha, max atom move = 0.5 1.56739e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.812 | 12.812 | 12.812 | 0.0 | 97.81 Neigh | 0.014981 | 0.014981 | 0.014981 | 0.0 | 0.11 Comm | 0.074055 | 0.074055 | 0.074055 | 0.0 | 0.57 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.01 Other | | 0.1973 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147198 ave 147198 max 147198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147198 Ave neighs/atom = 1268.95 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 : 563257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563257 -3.055195 -3.055195 -2.6488781 2.7203671 -2.7592739 -7.9077277 -3.055195 0 563300 -3.0552298 -3.0552298 0.059915826 -0.26587965 0.49862549 -0.052998367 -3.0552298 0 563400 -3.0552313 -3.0552313 -0.043176639 -0.047604105 -0.031009186 -0.050916627 -3.0552313 0 563500 -3.0552314 -3.0552314 -0.0033776523 -0.0041291219 -0.0023764592 -0.0036273758 -3.0552314 0 563600 -3.0552314 -3.0552314 -0.0011388759 -0.00049554551 -0.0024416759 -0.00047940638 -3.0552314 0 563700 -3.0552314 -3.0552314 -5.7891554e-05 -0.0001944437 -0.00022180571 0.00024257475 -3.0552314 0 563800 -3.0552314 -3.0552314 -2.4639234e-06 -5.4916908e-05 1.7061587e-05 3.046355e-05 -3.0552314 0 563900 -3.0552314 -3.0552314 -1.4242156e-07 -2.1611435e-06 -7.75777e-06 9.4916487e-06 -3.0552314 0 563988 -3.0552314 -3.0552314 2.479593e-07 -2.3234711e-08 -5.1126727e-07 1.2783799e-06 -3.0552314 0 Loop time of 13.4985 on 1 procs for 731 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 = -3.05519500595 -3.05523140575 -3.05523140575 Force two-norm initial, final = 0.0124775 4.45867e-09 Force max component initial, final = 0.010824 1.74992e-09 Final line search alpha, max atom move = 0.5 8.7496e-10 Iterations, force evaluations = 731 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.208 | 13.208 | 13.208 | 0.0 | 97.85 Neigh | 0.0092077 | 0.0092077 | 0.0092077 | 0.0 | 0.07 Comm | 0.076061 | 0.076061 | 0.076061 | 0.0 | 0.56 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 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: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147114 ave 147114 max 147114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147114 Ave neighs/atom = 1268.22 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 : 563988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563988 -3.0553547 -3.0553547 -0.41028933 2.5455555 -2.3454982 -1.4309253 -3.0553547 0 564000 -3.0553631 -3.0553631 -0.55763322 -0.88452069 -0.30068265 -0.48769634 -3.0553631 0 564100 -3.0553652 -3.0553652 0.0068438768 -0.003449831 -0.011621018 0.035602479 -3.0553652 0 564200 -3.0553652 -3.0553652 0.026746092 0.034610246 0.022095987 0.023532043 -3.0553652 0 564300 -3.0553652 -3.0553652 0.00038171899 0.00042506379 0.00010254175 0.00061755144 -3.0553652 0 564348 -3.0553652 -3.0553652 2.1953016e-07 7.2191303e-05 1.8249462e-05 -8.9782175e-05 -3.0553652 0 Loop time of 6.65169 on 1 procs for 360 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05535473044 -3.05536524748 -3.05536524748 Force two-norm initial, final = 0.00541563 1.76562e-07 Force max component initial, final = 0.00348372 1.22873e-07 Final line search alpha, max atom move = 0.5 6.14367e-08 Iterations, force evaluations = 360 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5115 | 6.5115 | 6.5115 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0372 | 0.0372 | 0.0372 | 0.0 | 0.56 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.01 Other | | 0.1024 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147270 ave 147270 max 147270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147270 Ave neighs/atom = 1269.57 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 : 564348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564348 -3.0547088 -3.0547088 2.3927485 2.1781494 -1.6573315 6.6574276 -3.0547088 0 564400 -3.0547369 -3.0547369 0.17008498 0.9747085 -0.25659304 -0.20786053 -3.0547369 0 564500 -3.0547383 -3.0547383 -0.06320199 -0.30156003 0.13280451 -0.020850454 -3.0547383 0 564600 -3.0547387 -3.0547387 -0.045943705 0.064307527 -0.15874088 -0.043397756 -3.0547387 0 564700 -3.0547389 -3.0547389 -0.0057131836 -0.010023049 0.0068936016 -0.014010103 -3.0547389 0 564800 -3.054739 -3.054739 -0.0065047948 -0.018875543 -0.0072312533 0.0065924118 -3.054739 0 564900 -3.054739 -3.054739 -0.0081479594 -0.0060129149 -0.0087818163 -0.0096491471 -3.054739 0 565000 -3.054739 -3.054739 1.4387077e-05 -0.0003738366 0.00042069536 -3.6975317e-06 -3.054739 0 565052 -3.054739 -3.054739 5.8164368e-05 0.00020742961 -8.7924273e-05 5.4987766e-05 -3.054739 0 Loop time of 13.0571 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05470879545 -3.05473896933 -3.05473896933 Force two-norm initial, final = 0.010344 4.73878e-07 Force max component initial, final = 0.00911077 2.83899e-07 Final line search alpha, max atom move = 0.5 1.4195e-07 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.782 | 12.782 | 12.782 | 0.0 | 97.89 Neigh | 0.0041652 | 0.0041652 | 0.0041652 | 0.0 | 0.03 Comm | 0.073295 | 0.073295 | 0.073295 | 0.0 | 0.56 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.01 Other | | 0.1968 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147178 ave 147178 max 147178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147178 Ave neighs/atom = 1268.78 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 : 565052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565052 -3.0533321 -3.0533321 5.0639752 1.5104053 -0.86621154 14.547732 -3.0533321 0 565100 -3.053424 -3.053424 -0.28081989 0.732229 -0.17486414 -1.3998245 -3.053424 0 565200 -3.0534289 -3.0534289 0.11381723 -0.17442524 0.28115918 0.23471774 -3.0534289 0 565300 -3.0534296 -3.0534296 0.11025377 0.10747593 0.015768899 0.20751647 -3.0534296 0 565400 -3.0534297 -3.0534297 0.087840281 0.12419306 0.030777911 0.10854987 -3.0534297 0 565500 -3.0534298 -3.0534298 -0.046182959 -0.048162738 -0.050018933 -0.040367207 -3.0534298 0 565600 -3.0534298 -3.0534298 0.049375439 0.0059761086 0.075639555 0.066510654 -3.0534298 0 565700 -3.0534298 -3.0534298 -0.011270788 0.002144603 -0.017439751 -0.018517215 -3.0534298 0 565800 -3.0534298 -3.0534298 0.00065452407 0.00063231859 0.0014688257 -0.00013757208 -3.0534298 0 565900 -3.0534298 -3.0534298 -0.00026483328 -0.00080354524 4.4094327e-05 -3.5048924e-05 -3.0534298 0 566000 -3.0534298 -3.0534298 2.9318968e-06 3.429061e-06 1.8159494e-05 -1.2792864e-05 -3.0534298 0 566100 -3.0534298 -3.0534298 2.4001513e-06 3.5517847e-06 -4.0039916e-06 7.6526607e-06 -3.0534298 0 566200 -3.0534298 -3.0534298 -1.2514607e-06 -8.5171101e-07 -2.2556665e-06 -6.4700475e-07 -3.0534298 0 566300 -3.0534298 -3.0534298 -2.7123054e-07 -7.8719887e-08 -3.4895721e-07 -3.8601451e-07 -3.0534298 0 566400 -3.0534298 -3.0534298 -8.4141101e-10 8.2795273e-10 2.927253e-09 -6.2794388e-09 -3.0534298 0 566464 -3.0534298 -3.0534298 1.7967892e-12 3.2901881e-11 -3.7255707e-12 -2.3785942e-11 -3.0534298 0 Loop time of 26.2667 on 1 procs for 1412 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05333213841 -3.05342979938 -3.05342979938 Force two-norm initial, final = 0.0208697 2.35271e-13 Force max component initial, final = 0.0199116 4.90341e-14 Final line search alpha, max atom move = 0.5 2.45171e-14 Iterations, force evaluations = 1412 2819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.704 | 25.704 | 25.704 | 0.0 | 97.86 Neigh | 0.013992 | 0.013992 | 0.013992 | 0.0 | 0.05 Comm | 0.1475 | 0.1475 | 0.1475 | 0.0 | 0.56 Output | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.00 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.01 Other | | 0.3986 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147062 ave 147062 max 147062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147062 Ave neighs/atom = 1267.78 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 : 566464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566464 -3.0514819 -3.0514819 7.035986 0.71934962 -0.16054104 20.549149 -3.0514819 0 566500 -3.0516477 -3.0516477 -0.61204167 -1.8834805 -1.4205977 1.4679533 -3.0516477 0 566600 -3.0516562 -3.0516562 0.22666515 -0.15412175 0.050633044 0.78348416 -3.0516562 0 566700 -3.0516575 -3.0516575 0.10219601 0.089506638 0.12273701 0.094344398 -3.0516575 0 566800 -3.0516576 -3.0516576 0.046359281 0.075007514 0.10675985 -0.042689527 -3.0516576 0 566900 -3.0516576 -3.0516576 -0.01860658 -0.031018369 -0.00079505583 -0.024006315 -3.0516576 0 567000 -3.0516577 -3.0516577 -0.0060250487 -0.011225404 -0.0016501937 -0.0051995482 -3.0516577 0 567100 -3.0516577 -3.0516577 -0.0011220242 -0.0029362378 0.00091608831 -0.001345923 -3.0516577 0 567200 -3.0516577 -3.0516577 -0.00038565784 -0.00049855035 -0.00060814997 -5.0273213e-05 -3.0516577 0 567206 -3.0516577 -3.0516577 6.1609819e-07 9.0430078e-06 4.4433025e-05 -5.1627738e-05 -3.0516577 0 Loop time of 13.9419 on 1 procs for 742 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 = -3.05148186338 -3.05165765082 -3.05165765082 Force two-norm initial, final = 0.0292244 2.17312e-07 Force max component initial, final = 0.0281341 7.06786e-08 Final line search alpha, max atom move = 0.5 3.53393e-08 Iterations, force evaluations = 742 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.633 | 13.633 | 13.633 | 0.0 | 97.78 Neigh | 0.017975 | 0.017975 | 0.017975 | 0.0 | 0.13 Comm | 0.079005 | 0.079005 | 0.079005 | 0.0 | 0.57 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.01 Other | | 0.211 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147042 ave 147042 max 147042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147042 Ave neighs/atom = 1267.6 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 : 567206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567206 -3.049452 -3.049452 8.0406559 -0.051352391 0.33843087 23.834889 -3.049452 0 567300 -3.0496733 -3.0496733 0.51196727 1.0630933 1.1001659 -0.62735741 -3.0496733 0 567400 -3.0496767 -3.0496767 0.10150644 0.054499969 0.051466372 0.19855298 -3.0496767 0 567500 -3.0496768 -3.0496768 -0.0235994 -0.041221389 -0.04098747 0.011410659 -3.0496768 0 567600 -3.0496768 -3.0496768 -0.0083477115 -0.010708376 0.0035547526 -0.017889512 -3.0496768 0 567700 -3.0496769 -3.0496769 -0.00087418562 -0.0015721986 -0.0013759479 0.00032558956 -3.0496769 0 567800 -3.0496769 -3.0496769 8.0398441e-06 8.7953454e-06 -0.00017458121 0.0001899054 -3.0496769 0 567900 -3.0496769 -3.0496769 6.5227624e-06 -1.2077277e-06 6.9944569e-06 1.3781558e-05 -3.0496769 0 567910 -3.0496769 -3.0496769 7.6912454e-07 1.5921627e-06 4.1291532e-06 -3.4139423e-06 -3.0496769 0 Loop time of 13.034 on 1 procs for 704 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 = -3.04945203048 -3.0496768705 -3.0496768705 Force two-norm initial, final = 0.0338459 1.05671e-08 Force max component initial, final = 0.0326463 5.65813e-09 Final line search alpha, max atom move = 0.5 2.82907e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.745 | 12.745 | 12.745 | 0.0 | 97.78 Neigh | 0.018777 | 0.018777 | 0.018777 | 0.0 | 0.14 Comm | 0.073451 | 0.073451 | 0.073451 | 0.0 | 0.56 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.01 Other | | 0.1956 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146978 ave 146978 max 146978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146978 Ave neighs/atom = 1267.05 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 : 567910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567910 -3.0474604 -3.0474604 8.1550685 -0.68216497 0.61717879 24.530192 -3.0474604 0 568000 -3.0476919 -3.0476919 -0.29479904 -0.17839444 -0.23678344 -0.46921925 -3.0476919 0 568100 -3.0476931 -3.0476931 -0.022348297 -0.081962727 0.05274248 -0.037824644 -3.0476931 0 568200 -3.0476932 -3.0476932 -0.001550193 -0.0084584004 -0.0046827347 0.0084905561 -3.0476932 0 568300 -3.0476932 -3.0476932 0.0026246436 0.0038313825 0.004977297 -0.00093474871 -3.0476932 0 568400 -3.0476932 -3.0476932 7.4058561e-05 0.00015959777 -9.2894851e-05 0.00015547276 -3.0476932 0 568500 -3.0476932 -3.0476932 -1.0550381e-05 -1.1215762e-05 -1.0434887e-05 -1.0000493e-05 -3.0476932 0 568600 -3.0476932 -3.0476932 3.4875524e-08 4.8650027e-08 1.1386751e-07 -5.7890964e-08 -3.0476932 0 568615 -3.0476932 -3.0476932 -1.343078e-09 4.4714093e-08 6.5629084e-09 -5.5306235e-08 -3.0476932 0 Loop time of 13.1487 on 1 procs for 705 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 = -3.04746044536 -3.04769316256 -3.04769316256 Force two-norm initial, final = 0.034838 1.05263e-10 Force max component initial, final = 0.0336151 7.57851e-11 Final line search alpha, max atom move = 0.5 3.78925e-11 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.856 | 12.856 | 12.856 | 0.0 | 97.77 Neigh | 0.018562 | 0.018562 | 0.018562 | 0.0 | 0.14 Comm | 0.074492 | 0.074492 | 0.074492 | 0.0 | 0.57 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.01 Other | | 0.1989 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146918 ave 146918 max 146918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146918 Ave neighs/atom = 1266.53 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 : 568615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568615 -3.0456293 -3.0456293 7.6860776 -1.0989297 0.71422721 23.442935 -3.0456293 0 568700 -3.0458375 -3.0458375 -0.90522519 -1.7880828 -0.38381371 -0.54377911 -3.0458375 0 568800 -3.0458392 -3.0458392 0.0054283776 -0.069870714 0.071190584 0.014965262 -3.0458392 0 568900 -3.0458392 -3.0458392 0.024765783 0.0056970259 0.039868163 0.02873216 -3.0458392 0 569000 -3.0458393 -3.0458393 0.0013624769 0.0041178666 -0.00063681321 0.00060637747 -3.0458393 0 569100 -3.0458393 -3.0458393 3.0458548e-05 -1.0525946e-05 0.00018657507 -8.4673477e-05 -3.0458393 0 569179 -3.0458393 -3.0458393 -5.988482e-07 3.2356184e-06 -2.2536371e-06 -2.7785259e-06 -3.0458393 0 Loop time of 10.5412 on 1 procs for 564 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04562928483 -3.04583927562 -3.04583927562 Force two-norm initial, final = 0.0333075 7.73113e-09 Force max component initial, final = 0.0321416 4.43887e-09 Final line search alpha, max atom move = 0.5 2.21943e-09 Iterations, force evaluations = 564 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.308 | 10.308 | 10.308 | 0.0 | 97.78 Neigh | 0.012861 | 0.012861 | 0.012861 | 0.0 | 0.12 Comm | 0.059654 | 0.059654 | 0.059654 | 0.0 | 0.57 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.01 Other | | 0.1603 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146794 ave 146794 max 146794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146794 Ave neighs/atom = 1265.47 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 : 569179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569179 -3.0451959 -3.0451959 2.4309105 0.52972929 -0.71288352 7.4758857 -3.0451959 0 569200 -3.0452166 -3.0452166 -0.26080064 0.075235418 -0.7176713 -0.13996605 -3.0452166 0 569300 -3.0452188 -3.0452188 0.011825985 0.023366191 0.0207647 -0.0086529354 -3.0452188 0 569400 -3.0452189 -3.0452189 0.0081889851 0.0066229553 0.0039454666 0.013998533 -3.0452189 0 569500 -3.0452189 -3.0452189 -0.0011661656 -0.0063068616 0.001195659 0.0016127058 -3.0452189 0 569600 -3.0452189 -3.0452189 -0.00010215625 0.00019605032 -0.0001010395 -0.00040147957 -3.0452189 0 569700 -3.0452189 -3.0452189 8.382355e-06 1.262459e-05 -4.9620833e-06 1.7484558e-05 -3.0452189 0 569800 -3.0452189 -3.0452189 -8.2542306e-08 -1.8506969e-08 -8.5941043e-08 -1.4317891e-07 -3.0452189 0 569890 -3.0452189 -3.0452189 -3.8455731e-10 -4.6539144e-09 -4.4567336e-09 7.9569761e-09 -3.0452189 0 Loop time of 13.0548 on 1 procs for 711 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04519587176 -3.04521886717 -3.04521886717 Force two-norm initial, final = 0.0106715 2.78143e-11 Force max component initial, final = 0.010255 1.09148e-11 Final line search alpha, max atom move = 0.5 5.45741e-12 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.78 | 12.78 | 12.78 | 0.0 | 97.89 Neigh | 0.0042109 | 0.0042109 | 0.0042109 | 0.0 | 0.03 Comm | 0.073142 | 0.073142 | 0.073142 | 0.0 | 0.56 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.01 Other | | 0.1966 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146778 ave 146778 max 146778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146778 Ave neighs/atom = 1265.33 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 : 569890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569890 -3.0433886 -3.0433886 6.9288694 -1.2294544 0.53798406 21.478079 -3.0433886 0 569900 -3.0435297 -3.0435297 1.5064475 2.3701446 0.72980045 1.4193975 -3.0435297 0 570000 -3.0435597 -3.0435597 -0.6693522 -1.1206146 -0.50425145 -0.38319051 -3.0435597 0 570100 -3.0435635 -3.0435635 0.037947355 0.081595597 -0.13933807 0.17158453 -3.0435635 0 570200 -3.0435637 -3.0435637 0.08340371 0.069898293 0.12249804 0.057814801 -3.0435637 0 570300 -3.0435637 -3.0435637 -0.0031747229 -0.077534192 -0.076636678 0.1446467 -3.0435637 0 570400 -3.0435637 -3.0435637 -0.0095345216 -0.001812438 -0.0019234987 -0.024867628 -3.0435637 0 570500 -3.0435637 -3.0435637 8.6035946e-05 0.00015424526 0.00014786859 -4.4006013e-05 -3.0435637 0 570594 -3.0435637 -3.0435637 -7.9827052e-07 -2.9000927e-06 -3.6054356e-06 4.1107167e-06 -3.0435637 0 Loop time of 13.1618 on 1 procs for 704 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0433885748 -3.04356372729 -3.04356372729 Force two-norm initial, final = 0.0305165 2.86889e-08 Force max component initial, final = 0.0294675 6.97774e-09 Final line search alpha, max atom move = 0.5 3.48887e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.874 | 12.874 | 12.874 | 0.0 | 97.82 Neigh | 0.013978 | 0.013978 | 0.013978 | 0.0 | 0.11 Comm | 0.074106 | 0.074106 | 0.074106 | 0.0 | 0.56 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.01 Other | | 0.1984 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146662 ave 146662 max 146662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146662 Ave neighs/atom = 1264.33 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 : 570594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570594 -3.0420207 -3.0420207 5.916381 -1.2833201 0.5014707 18.530993 -3.0420207 0 570600 -3.0421087 -3.0421087 -0.29008098 1.2463093 1.9020757 -4.0186279 -3.0421087 0 570700 -3.042147 -3.042147 0.22739925 0.42200227 -0.44756178 0.70775727 -3.042147 0 570800 -3.0421502 -3.0421502 0.12187749 -0.15693544 0.26380102 0.2587669 -3.0421502 0 570900 -3.0421513 -3.0421513 -0.036032799 0.17017511 -0.14564853 -0.13262497 -3.0421513 0 571000 -3.0421519 -3.0421519 0.011014532 0.030330982 -0.029780974 0.032493589 -3.0421519 0 571100 -3.042152 -3.042152 -0.0023536382 -0.0064134287 0.0027701154 -0.0034176012 -3.042152 0 571200 -3.042152 -3.042152 -0.00015065577 -0.0014505951 0.0019517685 -0.00095314065 -3.042152 0 571300 -3.042152 -3.042152 4.665832e-07 -7.9211319e-07 -2.8259847e-06 5.0178475e-06 -3.042152 0 571400 -3.042152 -3.042152 1.0407418e-05 4.4090698e-05 -7.1833953e-06 -5.6850494e-06 -3.042152 0 571500 -3.042152 -3.042152 -9.7632602e-08 -1.4277832e-07 -1.7256856e-07 2.2449073e-08 -3.042152 0 571600 -3.042152 -3.042152 1.0785904e-07 8.7560597e-08 1.601508e-07 7.5865719e-08 -3.042152 0 571700 -3.042152 -3.042152 4.0676395e-10 -4.3026213e-11 8.8122289e-10 3.8209517e-10 -3.042152 0 571770 -3.042152 -3.042152 5.4495755e-10 1.1403598e-09 1.3057527e-09 -8.1123984e-10 -3.042152 0 Loop time of 21.6559 on 1 procs for 1176 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 = -3.04202066614 -3.04215196583 -3.04215196583 Force two-norm initial, final = 0.0263441 2.82028e-12 Force max component initial, final = 0.0254361 1.79297e-12 Final line search alpha, max atom move = 1 1.79297e-12 Iterations, force evaluations = 1176 2345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.188 | 21.188 | 21.188 | 0.0 | 97.84 Neigh | 0.013276 | 0.013276 | 0.013276 | 0.0 | 0.06 Comm | 0.1231 | 0.1231 | 0.1231 | 0.0 | 0.57 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 0.01 Other | | 0.3301 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146530 ave 146530 max 146530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146530 Ave neighs/atom = 1263.19 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 : 571770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571770 -3.0408957 -3.0408957 4.8666637 -1.2251556 0.43209367 15.393053 -3.0408957 0 571800 -3.0409818 -3.0409818 -0.92715059 0.23145116 -1.4273264 -1.5855766 -3.0409818 0 571900 -3.0409874 -3.0409874 0.050049234 -0.022429994 0.036756598 0.1358211 -3.0409874 0 572000 -3.0409875 -3.0409875 -0.0065883242 -0.012417318 -0.0064128177 -0.00093483716 -3.0409875 0 572100 -3.0409875 -3.0409875 -1.2243032e-05 -7.1080724e-06 2.6820023e-05 -5.6441048e-05 -3.0409875 0 572138 -3.0409875 -3.0409875 2.6653665e-05 4.3129653e-05 5.9302489e-06 3.0901093e-05 -3.0409875 0 Loop time of 6.82709 on 1 procs for 368 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0408956829 -3.04098746299 -3.04098746299 Force two-norm initial, final = 0.0218977 8.69714e-08 Force max component initial, final = 0.0211377 5.92489e-08 Final line search alpha, max atom move = 0.5 2.96245e-08 Iterations, force evaluations = 368 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6713 | 6.6713 | 6.6713 | 0.0 | 97.72 Neigh | 0.012838 | 0.012838 | 0.012838 | 0.0 | 0.19 Comm | 0.038731 | 0.038731 | 0.038731 | 0.0 | 0.57 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.01 Other | | 0.1037 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146482 ave 146482 max 146482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146482 Ave neighs/atom = 1262.78 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 : 572138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572138 -3.0400065 -3.0400065 3.8393583 -1.0583523 0.35249523 12.223932 -3.0400065 0 572200 -3.0400634 -3.0400634 -0.30471328 -0.11541561 0.25616985 -1.0548941 -3.0400634 0 572300 -3.0400654 -3.0400654 -0.14340593 -0.11137161 -0.15919039 -0.15965579 -3.0400654 0 572400 -3.0400655 -3.0400655 -0.011136076 -0.021992404 -0.024849311 0.013433486 -3.0400655 0 572500 -3.0400655 -3.0400655 -0.0062353887 -0.014487048 -0.0085411196 0.0043220015 -3.0400655 0 572600 -3.0400655 -3.0400655 -0.0010221406 -0.0017020943 0.0010133388 -0.0023776662 -3.0400655 0 572700 -3.0400655 -3.0400655 -0.0001152117 0.00017032968 -0.00019441143 -0.00032155337 -3.0400655 0 572778 -3.0400655 -3.0400655 -1.2592198e-05 1.7918851e-05 -3.2252451e-05 -2.3442994e-05 -3.0400655 0 Loop time of 11.8218 on 1 procs for 640 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 = -3.04000651212 -3.04006550797 -3.04006550797 Force two-norm initial, final = 0.0174004 6.07512e-08 Force max component initial, final = 0.0167918 4.43161e-08 Final line search alpha, max atom move = 1 4.43161e-08 Iterations, force evaluations = 640 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.566 | 11.566 | 11.566 | 0.0 | 97.83 Neigh | 0.0086989 | 0.0086989 | 0.0086989 | 0.0 | 0.07 Comm | 0.066944 | 0.066944 | 0.066944 | 0.0 | 0.57 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.01 Other | | 0.1794 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146432 ave 146432 max 146432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146432 Ave neighs/atom = 1262.34 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 : 572778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572778 -3.0393446 -3.0393446 2.8506588 -0.84004193 0.26652498 9.1254933 -3.0393446 0 572800 -3.0393742 -3.0393742 0.48210536 0.42458607 0.76772819 0.25400181 -3.0393742 0 572900 -3.0393778 -3.0393778 -0.16643421 -0.12530781 -0.20892199 -0.16507284 -3.0393778 0 573000 -3.0393782 -3.0393782 0.034022639 0.030968579 -0.0024855615 0.073584899 -3.0393782 0 573100 -3.0393782 -3.0393782 -0.02744804 0.0001143245 0.013928516 -0.09638696 -3.0393782 0 573200 -3.0393783 -3.0393783 0.0050025973 0.020799179 -0.0080648392 0.0022734517 -3.0393783 0 573300 -3.0393783 -3.0393783 0.00016390649 -2.9147908e-05 0.00030746082 0.00021340655 -3.0393783 0 573388 -3.0393783 -3.0393783 1.5741167e-05 -2.4005973e-06 2.3997499e-05 2.5626598e-05 -3.0393783 0 Loop time of 11.3468 on 1 procs for 610 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03934456271 -3.03937826289 -3.03937826289 Force two-norm initial, final = 0.0129988 4.84829e-08 Force max component initial, final = 0.0125392 3.52131e-08 Final line search alpha, max atom move = 1 3.52131e-08 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.102 | 11.102 | 11.102 | 0.0 | 97.84 Neigh | 0.0086539 | 0.0086539 | 0.0086539 | 0.0 | 0.08 Comm | 0.063972 | 0.063972 | 0.063972 | 0.0 | 0.56 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.01 Other | | 0.1714 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146417 ave 146417 max 146417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146417 Ave neighs/atom = 1262.22 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 : 573388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573388 -3.038902 -3.038902 1.9037313 -0.56454421 0.17536781 6.1003702 -3.038902 0 573400 -3.0389147 -3.0389147 0.17730741 0.07004694 0.46643793 -0.0045626391 -3.0389147 0 573500 -3.0389178 -3.0389178 0.02839566 0.027259193 0.033417112 0.024510676 -3.0389178 0 573600 -3.0389179 -3.0389179 -0.0032449203 -0.0031710973 -0.0035983496 -0.0029653141 -3.0389179 0 573700 -3.0389179 -3.0389179 0.00019649187 0.00020586575 0.00020215988 0.00018144999 -3.0389179 0 573740 -3.0389179 -3.0389179 4.2155294e-05 3.8656799e-05 4.3012364e-05 4.479672e-05 -3.0389179 0 Loop time of 6.58763 on 1 procs for 352 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 = -3.03890202267 -3.03891785245 -3.03891785245 Force two-norm initial, final = 0.00869854 1.89516e-07 Force max component initial, final = 0.00838423 6.15679e-08 Final line search alpha, max atom move = 0.5 3.0784e-08 Iterations, force evaluations = 352 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4452 | 6.4452 | 6.4452 | 0.0 | 97.84 Neigh | 0.0050719 | 0.0050719 | 0.0050719 | 0.0 | 0.08 Comm | 0.037117 | 0.037117 | 0.037117 | 0.0 | 0.56 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.01 Other | | 0.09977 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146409 ave 146409 max 146409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146409 Ave neighs/atom = 1262.15 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573740 -3.0386733 -3.0386733 0.97101782 -0.31148009 0.084220105 3.1403134 -3.0386733 0 573800 -3.0386783 -3.0386783 0.20874455 0.2927182 0.42848423 -0.094968783 -3.0386783 0 573900 -3.0386784 -3.0386784 0.00058530469 -0.0089039264 0.0021828334 0.008477007 -3.0386784 0 574000 -3.0386784 -3.0386784 1.6867873e-05 -1.3512615e-05 3.9490577e-05 2.4625655e-05 -3.0386784 0 574095 -3.0386784 -3.0386784 4.4700379e-10 -2.506762e-08 3.897715e-08 -1.2568519e-08 -3.0386784 0 Loop time of 6.60742 on 1 procs for 355 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 = -3.03867332389 -3.03867836949 -3.03867836949 Force two-norm initial, final = 0.00450601 1.55108e-09 Force max component initial, final = 0.00431663 4.19082e-10 Final line search alpha, max atom move = 0.5 2.09541e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4697 | 6.4697 | 6.4697 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036841 | 0.036841 | 0.036841 | 0.0 | 0.56 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.01 Other | | 0.1004 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146342 ave 146342 max 146342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146342 Ave neighs/atom = 1261.57 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 : 574095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574095 -3.0386554 -3.0386554 0.094869808 -0.01788278 -0.00064508772 0.30313729 -3.0386554 0 574100 -3.0386561 -3.0386561 -0.21411253 -0.31826271 -0.050453101 -0.27362177 -3.0386561 0 574200 -3.0386564 -3.0386564 -0.047784698 -0.05478663 -0.042504894 -0.046062571 -3.0386564 0 574300 -3.0386564 -3.0386564 0.069712564 0.075146083 0.078766083 0.055225527 -3.0386564 0 574400 -3.0386564 -3.0386564 -0.017872471 -0.017770208 -0.023499011 -0.012348195 -3.0386564 0 574500 -3.0386565 -3.0386565 0.00088070319 -0.00078860982 0.00054595274 0.0028847666 -3.0386565 0 574600 -3.0386565 -3.0386565 -0.00022591022 -0.00078708997 0.00029326233 -0.00018390304 -3.0386565 0 574700 -3.0386565 -3.0386565 8.5571935e-06 -1.9776324e-07 2.3016606e-05 2.8527376e-06 -3.0386565 0 574800 -3.0386565 -3.0386565 2.4808177e-07 -2.2135956e-08 1.3669754e-07 6.2968372e-07 -3.0386565 0 574900 -3.0386565 -3.0386565 -3.7671537e-08 -8.1122543e-07 2.3820989e-07 4.6000094e-07 -3.0386565 0 575000 -3.0386565 -3.0386565 -5.9764511e-09 -5.1312632e-09 -8.0280528e-09 -4.7700373e-09 -3.0386565 0 575100 -3.0386565 -3.0386565 1.642563e-10 6.7861828e-11 3.6998698e-10 5.4920102e-11 -3.0386565 0 575156 -3.0386565 -3.0386565 1.8589853e-11 1.6850004e-11 1.6249156e-11 2.2670399e-11 -3.0386565 0 Loop time of 19.7191 on 1 procs for 1061 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03865538483 -3.03865645045 -3.03865645045 Force two-norm initial, final = 0.000691181 6.17125e-14 Force max component initial, final = 0.000416721 3.11648e-14 Final line search alpha, max atom move = 1 3.11648e-14 Iterations, force evaluations = 1061 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.308 | 19.308 | 19.308 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10998 | 0.10998 | 0.10998 | 0.0 | 0.56 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.01 Other | | 0.299 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146341 ave 146341 max 146341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146341 Ave neighs/atom = 1261.56 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 : 575156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575156 -3.0388481 -3.0388481 -0.76744964 0.24887241 -0.075722425 -2.4754989 -3.0388481 0 575200 -3.0388514 -3.0388514 -0.069859298 -0.099661946 -0.0052090642 -0.10470688 -3.0388514 0 575300 -3.0388516 -3.0388516 0.026553925 0.0014238837 0.037753769 0.040484122 -3.0388516 0 575400 -3.0388517 -3.0388517 -0.019162277 -0.02563007 -0.011986027 -0.019870733 -3.0388517 0 575500 -3.0388517 -3.0388517 0.0012004028 0.00089486668 0.0056939025 -0.0029875609 -3.0388517 0 575600 -3.0388517 -3.0388517 -3.84943e-05 -2.6911984e-06 2.8699089e-05 -0.00014149079 -3.0388517 0 575700 -3.0388517 -3.0388517 1.0538786e-07 8.6603056e-08 5.1549402e-07 -2.8593349e-07 -3.0388517 0 575800 -3.0388517 -3.0388517 1.5142205e-08 1.0265087e-08 2.619437e-08 8.9671596e-09 -3.0388517 0 575900 -3.0388517 -3.0388517 -1.1940644e-10 -1.1460934e-10 -1.2254515e-10 -1.2106484e-10 -3.0388517 0 575919 -3.0388517 -3.0388517 -1.7511845e-10 -1.5820776e-10 -1.5280691e-10 -2.1434067e-10 -3.0388517 0 Loop time of 14.1982 on 1 procs for 763 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03884808303 -3.03885169025 -3.03885169025 Force two-norm initial, final = 0.00356395 4.26401e-13 Force max component initial, final = 0.00340308 2.94654e-13 Final line search alpha, max atom move = 1 2.94654e-13 Iterations, force evaluations = 763 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.9 | 13.9 | 13.9 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079704 | 0.079704 | 0.079704 | 0.0 | 0.56 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.01 Other | | 0.2169 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146373 ave 146373 max 146373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146373 Ave neighs/atom = 1261.84 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 : 575919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575919 -3.0392543 -3.0392543 -1.6150885 0.49482093 -0.15652318 -5.1835633 -3.0392543 0 576000 -3.0392666 -3.0392666 -0.0092713761 0.03784555 -0.026045387 -0.039614291 -3.0392666 0 576100 -3.0392668 -3.0392668 0.010002757 0.0221606 0.0063657071 0.0014819651 -3.0392668 0 576200 -3.0392668 -3.0392668 0.00076290257 0.001067524 0.00033036872 0.00089081495 -3.0392668 0 576255 -3.0392668 -3.0392668 0.00016790441 0.00020490339 5.4184927e-05 0.00024462491 -3.0392668 0 Loop time of 6.22893 on 1 procs for 336 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03925427039 -3.0392668098 -3.0392668098 Force two-norm initial, final = 0.00739526 5.11626e-07 Force max component initial, final = 0.00712541 3.36264e-07 Final line search alpha, max atom move = 1 3.36264e-07 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0933 | 6.0933 | 6.0933 | 0.0 | 97.82 Neigh | 0.0042751 | 0.0042751 | 0.0042751 | 0.0 | 0.07 Comm | 0.035326 | 0.035326 | 0.035326 | 0.0 | 0.57 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.01 Other | | 0.09556 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146100 ave 146100 max 146100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146100 Ave neighs/atom = 1259.48 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 : 576255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576255 -3.0398795 -3.0398795 -2.4528677 0.72149734 -0.23893733 -7.8411631 -3.0398795 0 576300 -3.0399052 -3.0399052 -0.25129528 0.21271612 0.04737758 -1.0139796 -3.0399052 0 576400 -3.0399071 -3.0399071 -0.12540003 -0.065034938 -0.12465713 -0.18650801 -3.0399071 0 576500 -3.0399073 -3.0399073 -0.027463216 -0.037702891 -0.04106689 -0.0036198656 -3.0399073 0 576600 -3.0399073 -3.0399073 0.0060494358 -0.054733867 -0.0043996145 0.077281789 -3.0399073 0 576700 -3.0399073 -3.0399073 -0.0057204401 -0.0047851699 -0.0062133118 -0.0061628386 -3.0399073 0 576800 -3.0399073 -3.0399073 0.00020193299 0.0004809301 0.00022113373 -9.6264852e-05 -3.0399073 0 576900 -3.0399073 -3.0399073 -3.9530616e-05 -8.5502775e-05 -0.00017237792 0.00013928885 -3.0399073 0 576961 -3.0399073 -3.0399073 -5.8271293e-10 1.5444476e-08 -9.6424025e-09 -7.5502124e-09 -3.0399073 0 Loop time of 13.1675 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0398794845 -3.03990733602 -3.03990733602 Force two-norm initial, final = 0.0111676 2.9264e-09 Force max component initial, final = 0.0107771 5.86535e-10 Final line search alpha, max atom move = 0.5 2.93267e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.886 | 12.886 | 12.886 | 0.0 | 97.87 Neigh | 0.0057802 | 0.0057802 | 0.0057802 | 0.0 | 0.04 Comm | 0.074573 | 0.074573 | 0.074573 | 0.0 | 0.57 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.01 Other | | 0.1996 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146664 ave 146664 max 146664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146664 Ave neighs/atom = 1264.34 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 : 576961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576961 -3.0407313 -3.0407313 -3.260819 0.91192357 -0.30224564 -10.392135 -3.0407313 0 577000 -3.0407781 -3.0407781 0.66853525 0.58276369 0.45949624 0.96334583 -3.0407781 0 577100 -3.0407806 -3.0407806 0.050561623 0.089154656 0.11468093 -0.052150722 -3.0407806 0 577200 -3.0407807 -3.0407807 -0.0029247013 -0.004367443 0.014346176 -0.018752837 -3.0407807 0 577300 -3.0407807 -3.0407807 -0.0083365834 -0.0067996069 -0.004660558 -0.013549585 -3.0407807 0 577400 -3.0407807 -3.0407807 -1.2213714e-05 0.00012288354 -0.0003870823 0.00022755762 -3.0407807 0 577500 -3.0407807 -3.0407807 -6.9156499e-07 1.2833191e-06 -1.4795525e-06 -1.8784616e-06 -3.0407807 0 577600 -3.0407807 -3.0407807 6.2839657e-08 1.2295493e-07 -7.2280976e-08 1.3784501e-07 -3.0407807 0 577700 -3.0407807 -3.0407807 -3.0175135e-10 -3.5754939e-10 -4.3506941e-10 -1.1263524e-10 -3.0407807 0 577710 -3.0407807 -3.0407807 -4.0223352e-11 -1.7295196e-10 -1.2558138e-10 1.7786328e-10 -3.0407807 0 Loop time of 13.8007 on 1 procs for 749 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04073129513 -3.04078069086 -3.04078069086 Force two-norm initial, final = 0.0147925 7.818e-13 Force max component initial, final = 0.0142803 2.4441e-13 Final line search alpha, max atom move = 1 2.4441e-13 Iterations, force evaluations = 749 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.508 | 13.508 | 13.508 | 0.0 | 97.88 Neigh | 0.0041959 | 0.0041959 | 0.0041959 | 0.0 | 0.03 Comm | 0.078146 | 0.078146 | 0.078146 | 0.0 | 0.57 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.01 Other | | 0.2096 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146754 ave 146754 max 146754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146754 Ave neighs/atom = 1265.12 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 : 577710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577710 -3.041818 -3.041818 -4.0859402 1.0175333 -0.36751527 -12.907838 -3.041818 0 577800 -3.0418942 -3.0418942 0.25369647 0.0098711757 -0.48520766 1.2364259 -3.0418942 0 577900 -3.0418951 -3.0418951 0.0088175216 0.0024946775 -0.011772552 0.03573044 -3.0418951 0 578000 -3.0418951 -3.0418951 0.00094933214 -0.012103913 -0.01779987 0.03275178 -3.0418951 0 578100 -3.0418951 -3.0418951 0.00027607592 -0.00059320124 -0.00025368527 0.0016751143 -3.0418951 0 578200 -3.0418951 -3.0418951 0.00072494162 0.00062216942 0.00053797319 0.0010146822 -3.0418951 0 578300 -3.0418951 -3.0418951 0.00027312082 0.00048362068 0.00039553608 -5.9794303e-05 -3.0418951 0 578400 -3.0418951 -3.0418951 -1.078182e-05 3.7414738e-05 6.0347395e-05 -0.00013010759 -3.0418951 0 578414 -3.0418951 -3.0418951 2.0617675e-05 4.083849e-06 5.7399981e-06 5.2029179e-05 -3.0418951 0 Loop time of 13.1958 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04181800505 -3.04189511568 -3.04189511568 Force two-norm initial, final = 0.0183576 1.15882e-07 Force max component initial, final = 0.0177324 7.14764e-08 Final line search alpha, max atom move = 0.5 3.57382e-08 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.916 | 12.916 | 12.916 | 0.0 | 97.88 Neigh | 0.0043621 | 0.0043621 | 0.0043621 | 0.0 | 0.03 Comm | 0.07383 | 0.07383 | 0.07383 | 0.0 | 0.56 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.01 Other | | 0.2009 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146814 ave 146814 max 146814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146814 Ave neighs/atom = 1265.64 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 : 578414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578414 -3.0431459 -3.0431459 -4.8879677 1.0621714 -0.4212091 -15.304865 -3.0431459 0 578500 -3.0432547 -3.0432547 -0.17931193 -0.29640538 -0.64176026 0.40022985 -3.0432547 0 578600 -3.0432561 -3.0432561 -0.098253968 -0.097895776 -0.24868026 0.051814137 -3.0432561 0 578700 -3.0432562 -3.0432562 -0.0042637841 -0.0014513405 -0.015233068 0.0038930559 -3.0432562 0 578800 -3.0432562 -3.0432562 -0.005258044 -0.0069247573 -0.00056614807 -0.0082832266 -3.0432562 0 578900 -3.0432562 -3.0432562 0.0095757534 0.012259525 0.010347698 0.0061200371 -3.0432562 0 579000 -3.0432562 -3.0432562 -0.00019661655 -7.6409557e-05 -0.00065383765 0.00014039755 -3.0432562 0 579100 -3.0432562 -3.0432562 7.4776132e-07 1.8135241e-05 1.2689428e-05 -2.8581385e-05 -3.0432562 0 579200 -3.0432562 -3.0432562 2.8250304e-06 4.7826227e-06 3.3085405e-06 3.8392809e-07 -3.0432562 0 579300 -3.0432562 -3.0432562 -8.6921038e-07 -2.5967347e-06 -1.3229557e-06 1.3120592e-06 -3.0432562 0 579400 -3.0432562 -3.0432562 -5.9167306e-09 -2.0389612e-08 2.8852841e-08 -2.6213421e-08 -3.0432562 0 579472 -3.0432562 -3.0432562 1.6102945e-10 2.1400767e-10 1.480524e-10 1.2102827e-10 -3.0432562 0 Loop time of 19.7032 on 1 procs for 1058 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 = -3.04314592731 -3.04325618877 -3.04325618877 Force two-norm initial, final = 0.021752 1.34945e-12 Force max component initial, final = 0.0210183 2.93764e-13 Final line search alpha, max atom move = 0.5 1.46882e-13 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.29 | 19.29 | 19.29 | 0.0 | 97.90 Neigh | 0.0041993 | 0.0041993 | 0.0041993 | 0.0 | 0.02 Comm | 0.11043 | 0.11043 | 0.11043 | 0.0 | 0.56 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.01 Other | | 0.2975 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146834 ave 146834 max 146834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146834 Ave neighs/atom = 1265.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579472 -3.0447155 -3.0447155 -5.6637374 0.9968211 -0.45925444 -17.528779 -3.0447155 0 579500 -3.0448515 -3.0448515 1.4084544 1.1465029 2.8704331 0.2084272 -3.0448515 0 579600 -3.0448622 -3.0448622 -0.11605738 -0.051310584 0.10001064 -0.3968722 -3.0448622 0 579700 -3.0448624 -3.0448624 -0.062863152 -0.082389193 -0.052048064 -0.054152198 -3.0448624 0 579800 -3.0448625 -3.0448625 -0.016907558 -0.037167366 -0.021001863 0.0074465538 -3.0448625 0 579900 -3.0448625 -3.0448625 -0.0028781412 0.00047346934 -0.004971359 -0.0041365339 -3.0448625 0 580000 -3.0448625 -3.0448625 -0.0072630316 -0.0068496184 -0.0054763447 -0.0094631316 -3.0448625 0 580075 -3.0448625 -3.0448625 5.7842153e-05 2.2740147e-06 0.00016123235 1.0020092e-05 -3.0448625 0 Loop time of 11.3018 on 1 procs for 603 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04471548701 -3.04486251409 -3.04486251409 Force two-norm initial, final = 0.0248937 2.2823e-07 Force max component initial, final = 0.0240626 2.21241e-07 Final line search alpha, max atom move = 1 2.21241e-07 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.055 | 11.055 | 11.055 | 0.0 | 97.81 Neigh | 0.01018 | 0.01018 | 0.01018 | 0.0 | 0.09 Comm | 0.064142 | 0.064142 | 0.064142 | 0.0 | 0.57 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.01 Other | | 0.172 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146794 ave 146794 max 146794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146794 Ave neighs/atom = 1265.47 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 : 580075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580075 -3.0465132 -3.0465132 -6.3184514 0.81607743 -0.4329606 -19.338471 -3.0465132 0 580100 -3.0466727 -3.0466727 0.0011573202 3.7845065 -0.17432271 -3.6067119 -3.0466727 0 580200 -3.046695 -3.046695 0.040414591 -0.094539097 -0.21597771 0.43176058 -3.046695 0 580300 -3.0466962 -3.0466962 0.025615813 0.053226412 -0.11687123 0.14049225 -3.0466962 0 580400 -3.0466963 -3.0466963 -0.0015970844 0.018036068 -0.044636813 0.021809492 -3.0466963 0 580500 -3.0466963 -3.0466963 -0.0037778228 0.018285654 -0.0202802 -0.0093389228 -3.0466963 0 580600 -3.0466963 -3.0466963 0.0022197829 0.0033886079 -0.0007769503 0.0040476912 -3.0466963 0 580700 -3.0466963 -3.0466963 7.0745756e-06 3.7856149e-05 -2.6223748e-05 9.5913251e-06 -3.0466963 0 580784 -3.0466963 -3.0466963 9.6983808e-08 2.9594905e-06 -3.9149323e-06 1.2463932e-06 -3.0466963 0 Loop time of 13.4053 on 1 procs for 709 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0465131509 -3.04669629555 -3.04669629555 Force two-norm initial, final = 0.0274513 2.62499e-08 Force max component initial, final = 0.0265346 5.65503e-09 Final line search alpha, max atom move = 0.5 2.82752e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.115 | 13.115 | 13.115 | 0.0 | 97.83 Neigh | 0.010502 | 0.010502 | 0.010502 | 0.0 | 0.08 Comm | 0.075485 | 0.075485 | 0.075485 | 0.0 | 0.56 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.01 Other | | 0.2031 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146923 ave 146923 max 146923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146923 Ave neighs/atom = 1266.58 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 : 580784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580784 -3.0484976 -3.0484976 -6.8054586 0.50580124 -0.34898089 -20.573196 -3.0484976 0 580800 -3.0486711 -3.0486711 -2.8143789 -5.9245081 4.7273506 -7.245979 -3.0486711 0 580900 -3.0487057 -3.0487057 0.48375616 0.46371687 0.41662771 0.57092391 -3.0487057 0 581000 -3.0487079 -3.0487079 0.2067889 -0.00099230627 0.098243763 0.52311525 -3.0487079 0 581100 -3.0487087 -3.0487087 0.051601897 -0.003791607 0.024758191 0.13383911 -3.0487087 0 581200 -3.048709 -3.048709 0.038363384 0.03658255 0.014131562 0.064376041 -3.048709 0 581300 -3.048709 -3.048709 -0.0010140219 -0.0025706472 -0.0031011997 0.0026297814 -3.048709 0 581327 -3.048709 -3.048709 -0.00043219718 0.00018027521 -0.00037581326 -0.0011010535 -3.048709 0 Loop time of 10.136 on 1 procs for 543 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04849755844 -3.04870895618 -3.04870895618 Force two-norm initial, final = 0.0291934 1.81467e-06 Force max component initial, final = 0.0282145 1.51008e-06 Final line search alpha, max atom move = 1 1.51008e-06 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9146 | 9.9146 | 9.9146 | 0.0 | 97.82 Neigh | 0.010557 | 0.010557 | 0.010557 | 0.0 | 0.10 Comm | 0.057302 | 0.057302 | 0.057302 | 0.0 | 0.57 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.01 Other | | 0.1526 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146978 ave 146978 max 146978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146978 Ave neighs/atom = 1267.05 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 : 581327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581327 -3.0505807 -3.0505807 -6.981308 0.01780245 -0.14734208 -20.814384 -3.0505807 0 581400 -3.0507954 -3.0507954 0.54318755 1.3137786 -0.14201174 0.45779579 -3.0507954 0 581500 -3.0508007 -3.0508007 0.04541135 0.29911941 -0.25523918 0.092353814 -3.0508007 0 581600 -3.050801 -3.050801 0.0064821558 0.060983626 -0.10623623 0.064699072 -3.050801 0 581700 -3.050801 -3.050801 -0.018352658 -0.018175403 -0.017556201 -0.019326369 -3.050801 0 581800 -3.0508011 -3.0508011 0.0038478633 0.011808898 -0.0060598393 0.0057945314 -3.0508011 0 581900 -3.0508011 -3.0508011 -3.074066e-06 1.2579137e-05 -1.8635665e-05 -3.1656698e-06 -3.0508011 0 582000 -3.0508011 -3.0508011 7.1192184e-06 -2.755041e-06 1.6799338e-05 7.3133582e-06 -3.0508011 0 582100 -3.0508011 -3.0508011 -2.7440375e-07 -5.0116616e-07 3.5727347e-07 -6.7931856e-07 -3.0508011 0 582200 -3.0508011 -3.0508011 4.3999671e-11 1.6657286e-11 1.5871919e-10 -4.337746e-11 -3.0508011 0 Loop time of 16.2357 on 1 procs for 873 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05058069421 -3.05080105648 -3.05080105648 Force two-norm initial, final = 0.0295355 2.62379e-13 Force max component initial, final = 0.0285301 2.17452e-13 Final line search alpha, max atom move = 0.5 1.08726e-13 Iterations, force evaluations = 873 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.89 | 15.89 | 15.89 | 0.0 | 97.87 Neigh | 0.00876 | 0.00876 | 0.00876 | 0.0 | 0.05 Comm | 0.090763 | 0.090763 | 0.090763 | 0.0 | 0.56 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.01 Other | | 0.2448 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 582200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582200 -3.0526062 -3.0526062 -6.659382 -0.66427903 0.22508946 -19.538956 -3.0526062 0 582300 -3.0528027 -3.0528027 -0.28121327 0.06963895 -0.38509326 -0.52818551 -3.0528027 0 582400 -3.0528034 -3.0528034 0.027216702 -0.016070877 0.054700297 0.043020686 -3.0528034 0 582500 -3.0528034 -3.0528034 0.036898051 0.046788712 0.036585393 0.027320047 -3.0528034 0 582600 -3.0528034 -3.0528034 0.0022878375 0.0013118892 -0.0055345563 0.01108618 -3.0528034 0 582700 -3.0528034 -3.0528034 0.00080701156 0.0011471003 0.000853 0.00042093439 -3.0528034 0 582800 -3.0528034 -3.0528034 -5.8216156e-05 9.9552301e-05 -4.4190967e-06 -0.00026978167 -3.0528034 0 582807 -3.0528034 -3.0528034 1.6202132e-05 3.5139221e-05 0.00011070585 -9.7238676e-05 -3.0528034 0 Loop time of 11.4538 on 1 procs for 607 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 = -3.05260621982 -3.05280344877 -3.05280344877 Force two-norm initial, final = 0.0277578 2.43424e-07 Force max component initial, final = 0.0267678 1.51595e-07 Final line search alpha, max atom move = 1 1.51595e-07 Iterations, force evaluations = 607 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.207 | 11.207 | 11.207 | 0.0 | 97.84 Neigh | 0.0089829 | 0.0089829 | 0.0089829 | 0.0 | 0.08 Comm | 0.063864 | 0.063864 | 0.063864 | 0.0 | 0.56 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.01 Other | | 0.173 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 582807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582807 -3.0543395 -3.0543395 -5.6253669 -1.4681279 0.79975468 -16.207728 -3.0543395 0 582900 -3.0544759 -3.0544759 -0.03826214 0.12313793 0.14668818 -0.38461254 -3.0544759 0 583000 -3.0544779 -3.0544779 -0.081397154 -0.034753651 -0.035259125 -0.17417869 -3.0544779 0 583100 -3.054478 -3.054478 -0.12316822 -0.14582521 -0.14418866 -0.079490796 -3.054478 0 583200 -3.0544781 -3.0544781 0.00012319514 -0.010235462 0.0092427685 0.001362279 -3.0544781 0 583300 -3.0544781 -3.0544781 0.0089032904 0.010908 0.017278795 -0.0014769243 -3.0544781 0 583400 -3.0544781 -3.0544781 1.2592082e-07 3.8416282e-05 1.616189e-05 -5.4200409e-05 -3.0544781 0 583418 -3.0544781 -3.0544781 -2.8079197e-07 -7.2039709e-05 3.9779753e-05 3.141758e-05 -3.0544781 0 Loop time of 11.3627 on 1 procs for 611 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 = -3.05433952438 -3.05447806207 -3.05447806207 Force two-norm initial, final = 0.0231514 1.21015e-07 Force max component initial, final = 0.0221934 9.85997e-08 Final line search alpha, max atom move = 1 9.85997e-08 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.124 | 11.124 | 11.124 | 0.0 | 97.90 Neigh | 0.0043712 | 0.0043712 | 0.0043712 | 0.0 | 0.04 Comm | 0.063476 | 0.063476 | 0.063476 | 0.0 | 0.56 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.01 Other | | 0.17 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147218 ave 147218 max 147218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147218 Ave neighs/atom = 1269.12 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 : 583418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583418 -3.0555058 -3.0555058 -3.7621959 -2.292642 1.5993524 -10.593298 -3.0555058 0 583500 -3.055567 -3.055567 0.42334377 0.67838301 -0.059965225 0.65161352 -3.055567 0 583600 -3.0555698 -3.0555698 0.072407632 -0.24634791 0.1779362 0.28563461 -3.0555698 0 583700 -3.0555702 -3.0555702 -0.0087022013 -0.12533193 -0.038839744 0.13806507 -3.0555702 0 583800 -3.0555704 -3.0555704 -0.026972062 0.041866179 -0.11108027 -0.011702092 -3.0555704 0 583900 -3.0555704 -3.0555704 -0.025090495 -0.068521341 0.01831723 -0.025067373 -3.0555704 0 584000 -3.0555705 -3.0555705 -0.0029481397 -0.013782968 0.0022218549 0.0027166945 -3.0555705 0 584100 -3.0555705 -3.0555705 0.00035477054 -0.00023021918 0.00035040542 0.00094412539 -3.0555705 0 584127 -3.0555705 -3.0555705 2.2985157e-07 6.4737305e-06 -1.7709577e-06 -4.0132181e-06 -3.0555705 0 Loop time of 13.3974 on 1 procs for 709 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 = -3.05550579561 -3.05557046472 -3.05557046472 Force two-norm initial, final = 0.0155963 2.24763e-07 Force max component initial, final = 0.0144999 4.52592e-08 Final line search alpha, max atom move = 0.5 2.26296e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.118 | 13.118 | 13.118 | 0.0 | 97.92 Neigh | 0.0042779 | 0.0042779 | 0.0042779 | 0.0 | 0.03 Comm | 0.07411 | 0.07411 | 0.07411 | 0.0 | 0.55 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.01 Other | | 0.1997 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147190 ave 147190 max 147190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147190 Ave neighs/atom = 1268.88 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584127 -3.0558999 -3.0558999 -1.2495212 -2.9728521 2.4908519 -3.2665634 -3.0558999 0 584200 -3.0559147 -3.0559147 -0.0293545 0.035155259 0.039801519 -0.16302028 -3.0559147 0 584300 -3.0559153 -3.0559153 -0.056204377 -0.11503 -0.24832201 0.19473888 -3.0559153 0 584400 -3.0559156 -3.0559156 0.02817493 0.054465502 0.045074698 -0.015015409 -3.0559156 0 584500 -3.0559156 -3.0559156 0.0093594764 0.017323993 0.00035080325 0.010403633 -3.0559156 0 584600 -3.0559156 -3.0559156 0.00043329579 -0.00022727898 0.000886008 0.00064115836 -3.0559156 0 584700 -3.0559156 -3.0559156 3.3483154e-05 5.7049446e-05 -4.0388904e-06 4.7438906e-05 -3.0559156 0 584800 -3.0559156 -3.0559156 2.9649408e-06 4.6908441e-06 3.6243576e-07 3.8415426e-06 -3.0559156 0 584833 -3.0559156 -3.0559156 6.2019264e-10 9.5423984e-09 2.8361683e-09 -1.0517989e-08 -3.0559156 0 Loop time of 13.2454 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 = -3.05589990128 -3.05591564317 -3.05591564317 Force two-norm initial, final = 0.0072591 1.50962e-09 Force max component initial, final = 0.0044701 2.96484e-10 Final line search alpha, max atom move = 0.5 1.48242e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.973 | 12.973 | 12.973 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073188 | 0.073188 | 0.073188 | 0.0 | 0.55 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.01 Other | | 0.1986 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 584833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584833 -3.0555104 -3.0555104 1.3875952 -3.3779475 3.2552223 4.2855109 -3.0555104 0 584900 -3.0555265 -3.0555265 -0.034200838 -0.034724204 -0.10564654 0.037768231 -3.0555265 0 585000 -3.0555269 -3.0555269 -0.046498911 -0.056123789 0.014201416 -0.097574361 -3.0555269 0 585100 -3.0555269 -3.0555269 -0.018372525 -0.041252742 -0.049947774 0.036082942 -3.0555269 0 585200 -3.0555269 -3.0555269 -0.0047465058 -0.0068922737 0.002106647 -0.0094538908 -3.0555269 0 585300 -3.0555269 -3.0555269 0.0012824438 0.00010521481 0.0017606217 0.0019814948 -3.0555269 0 585400 -3.0555269 -3.0555269 -0.0001287138 -0.00015861685 -0.0001417497 -8.5774841e-05 -3.0555269 0 585500 -3.0555269 -3.0555269 1.8835232e-05 5.6263565e-05 4.7453587e-07 -2.324064e-07 -3.0555269 0 585540 -3.0555269 -3.0555269 9.2024863e-08 -2.6486943e-07 4.8959819e-07 5.1345828e-08 -3.0555269 0 Loop time of 13.1843 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05551036533 -3.05552694757 -3.05552694757 Force two-norm initial, final = 0.00898862 1.99946e-08 Force max component initial, final = 0.00586401 4.0795e-09 Final line search alpha, max atom move = 0.5 2.03975e-09 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.911 | 12.911 | 12.911 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073361 | 0.073361 | 0.073361 | 0.0 | 0.56 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.01 Other | | 0.1984 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147310 ave 147310 max 147310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147310 Ave neighs/atom = 1269.91 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 : 585540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585540 -3.0545322 -3.0545322 3.5104272 -3.4890281 3.6881572 10.332152 -3.0545322 0 585600 -3.0545816 -3.0545816 0.19096453 -0.24965439 0.13995305 0.68259494 -3.0545816 0 585700 -3.0545833 -3.0545833 0.10220348 0.12224069 0.13950199 0.044867758 -3.0545833 0 585800 -3.0545834 -3.0545834 -0.0074148309 0.012451575 0.015904373 -0.050600441 -3.0545834 0 585900 -3.0545835 -3.0545835 0.0036366304 0.013113854 0.0018442051 -0.0040481677 -3.0545835 0 586000 -3.0545835 -3.0545835 -0.0011226895 -1.0219514e-05 -0.0032356643 -0.00012218466 -3.0545835 0 586100 -3.0545835 -3.0545835 0.0006078972 -0.00035578939 0.0016311312 0.00054834985 -3.0545835 0 586200 -3.0545835 -3.0545835 -2.4244012e-06 1.5783151e-06 -5.8253671e-06 -3.0261517e-06 -3.0545835 0 586244 -3.0545835 -3.0545835 2.7206232e-07 -2.7463494e-07 8.5327006e-07 2.3755184e-07 -3.0545835 0 Loop time of 13.3014 on 1 procs for 704 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 = -3.05453219657 -3.05458346797 -3.05458346797 Force two-norm initial, final = 0.016281 1.51575e-09 Force max component initial, final = 0.014139 1.16775e-09 Final line search alpha, max atom move = 0.5 5.83873e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.016 | 13.016 | 13.016 | 0.0 | 97.85 Neigh | 0.0098188 | 0.0098188 | 0.0098188 | 0.0 | 0.07 Comm | 0.073939 | 0.073939 | 0.073939 | 0.0 | 0.56 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.01 Other | | 0.2006 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147362 ave 147362 max 147362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147362 Ave neighs/atom = 1270.36 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 : 586244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586244 -3.0532477 -3.0532477 4.8013584 -3.3377775 3.7671039 13.974749 -3.0532477 0 586300 -3.0533315 -3.0533315 0.26425471 -0.30411284 0.52256676 0.5743102 -3.0533315 0 586400 -3.0533325 -3.0533325 -0.021450263 -0.0075866966 -0.078555483 0.021791391 -3.0533325 0 586500 -3.0533325 -3.0533325 0.014182904 0.0025910627 0.017722408 0.022235242 -3.0533325 0 586600 -3.0533325 -3.0533325 -2.4920185e-05 -0.0005706824 -0.00043020971 0.00092613155 -3.0533325 0 586700 -3.0533325 -3.0533325 -0.00027260944 3.4278451e-05 -0.0014687233 0.00061661653 -3.0533325 0 586800 -3.0533325 -3.0533325 2.2388629e-05 4.3465417e-05 1.0003033e-05 1.3697438e-05 -3.0533325 0 586900 -3.0533325 -3.0533325 8.2179251e-07 -1.4171758e-06 3.0696111e-06 8.1294222e-07 -3.0533325 0 586950 -3.0533325 -3.0533325 3.3255678e-10 -3.4288413e-10 1.701238e-09 -3.6068356e-10 -3.0533325 0 Loop time of 13.3057 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05324768101 -3.05333248829 -3.05333248829 Force two-norm initial, final = 0.0210208 5.555e-11 Force max component initial, final = 0.0191277 1.14735e-11 Final line search alpha, max atom move = 0.5 5.73675e-12 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.02 | 13.02 | 13.02 | 0.0 | 97.85 Neigh | 0.009546 | 0.009546 | 0.009546 | 0.0 | 0.07 Comm | 0.074848 | 0.074848 | 0.074848 | 0.0 | 0.56 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.01 Other | | 0.2003 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 586950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586950 -3.0518978 -3.0518978 5.1990299 -3.0407699 3.4952569 15.142603 -3.0518978 0 587000 -3.0519888 -3.0519888 -0.39615216 -0.29831256 -1.3066823 0.41653841 -3.0519888 0 587100 -3.0519938 -3.0519938 0.19674766 0.073500461 0.73597404 -0.21923153 -3.0519938 0 587200 -3.0519945 -3.0519945 -0.044921792 -0.12648816 -0.01337322 0.0050960048 -3.0519945 0 587300 -3.0519945 -3.0519945 0.020119659 0.038533371 0.049088087 -0.02726248 -3.0519945 0 587400 -3.0519945 -3.0519945 -0.002648578 -0.0075261422 0.004444067 -0.0048636587 -3.0519945 0 587500 -3.0519945 -3.0519945 0.0031700656 0.0074445391 -0.0030301233 0.0050957811 -3.0519945 0 587600 -3.0519945 -3.0519945 -0.00035890799 -0.00071097922 0.00017141877 -0.00053716353 -3.0519945 0 587700 -3.0519945 -3.0519945 -0.0001981662 -7.6323354e-05 -0.00042624482 -9.193041e-05 -3.0519945 0 587800 -3.0519945 -3.0519945 -8.6933273e-07 -2.4925713e-06 -3.4190778e-08 -8.1236125e-08 -3.0519945 0 587900 -3.0519945 -3.0519945 1.9127993e-07 6.3296329e-07 -1.0618217e-06 1.0026982e-06 -3.0519945 0 588000 -3.0519945 -3.0519945 3.4390123e-09 5.9103719e-10 3.5274245e-09 6.1985753e-09 -3.0519945 0 588043 -3.0519945 -3.0519945 -2.125053e-12 1.8112378e-10 -1.8553879e-10 -1.9601476e-12 -3.0519945 0 Loop time of 20.444 on 1 procs for 1093 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 = -3.05189777277 -3.05199454399 -3.05199454399 Force two-norm initial, final = 0.0224253 2.49745e-12 Force max component initial, final = 0.0207321 7.53932e-13 Final line search alpha, max atom move = 0.5 3.76966e-13 Iterations, force evaluations = 1093 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.011 | 20.011 | 20.011 | 0.0 | 97.88 Neigh | 0.0090191 | 0.0090191 | 0.0090191 | 0.0 | 0.04 Comm | 0.11404 | 0.11404 | 0.11404 | 0.0 | 0.56 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.01 Other | | 0.3087 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147150 ave 147150 max 147150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147150 Ave neighs/atom = 1268.53 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 : 588043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588043 -3.0506372 -3.0506372 4.9762942 -2.6327784 3.0488568 14.512804 -3.0506372 0 588100 -3.050724 -3.050724 0.057118073 -0.034136954 0.16978259 0.035708587 -3.050724 0 588200 -3.0507252 -3.0507252 0.047064671 0.0098928954 0.065719216 0.065581901 -3.0507252 0 588300 -3.0507253 -3.0507253 0.017264485 0.0064124658 0.02950682 0.015874169 -3.0507253 0 588400 -3.0507253 -3.0507253 -0.002887085 -0.0028294265 -0.0028548302 -0.0029769983 -3.0507253 0 588500 -3.0507253 -3.0507253 0.00032281644 0.00033026039 0.00032823981 0.00030994912 -3.0507253 0 588600 -3.0507253 -3.0507253 -3.2489111e-07 -2.0516261e-07 -2.9472255e-07 -4.7478818e-07 -3.0507253 0 588700 -3.0507253 -3.0507253 3.4975132e-09 -1.128545e-09 4.0237607e-09 7.5973239e-09 -3.0507253 0 588733 -3.0507253 -3.0507253 -3.1758411e-10 -5.3309295e-10 -2.2882186e-10 -1.908375e-10 -3.0507253 0 Loop time of 12.858 on 1 procs for 690 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 = -3.05063718743 -3.05072527609 -3.05072527609 Force two-norm initial, final = 0.0213366 1.09007e-12 Force max component initial, final = 0.0198761 7.30402e-13 Final line search alpha, max atom move = 1 7.30402e-13 Iterations, force evaluations = 690 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.579 | 12.579 | 12.579 | 0.0 | 97.83 Neigh | 0.009927 | 0.009927 | 0.009927 | 0.0 | 0.08 Comm | 0.072852 | 0.072852 | 0.072852 | 0.0 | 0.57 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147042 ave 147042 max 147042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147042 Ave neighs/atom = 1267.6 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 : 588733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588733 -3.0495507 -3.0495507 4.3650533 -2.1762646 2.5119698 12.759455 -3.0495507 0 588800 -3.0496141 -3.0496141 0.50201829 0.42039338 0.74622287 0.3394386 -3.0496141 0 588900 -3.049618 -3.049618 0.12188825 0.16590896 0.1933968 0.0063589974 -3.049618 0 589000 -3.0496186 -3.0496186 0.14746479 0.066722637 0.19522786 0.18044387 -3.0496186 0 589100 -3.0496187 -3.0496187 -0.0047216698 -0.010133594 -0.012832069 0.0088006543 -3.0496187 0 589200 -3.0496187 -3.0496187 0.0022517296 -0.0011121278 -0.0054232588 0.013290575 -3.0496187 0 589300 -3.0496187 -3.0496187 0.00062345832 0.0010372572 0.00079284654 4.0271282e-05 -3.0496187 0 589400 -3.0496187 -3.0496187 -3.2720451e-05 -4.1607663e-05 -3.5139993e-05 -2.1413697e-05 -3.0496187 0 589444 -3.0496187 -3.0496187 3.0599664e-08 1.6392496e-05 -1.05629e-06 -1.5244407e-05 -3.0496187 0 Loop time of 13.284 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04955070331 -3.04961872756 -3.04961872756 Force two-norm initial, final = 0.0186804 3.28515e-08 Force max component initial, final = 0.0174802 2.24653e-08 Final line search alpha, max atom move = 0.5 1.12326e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.999 | 12.999 | 12.999 | 0.0 | 97.86 Neigh | 0.0084121 | 0.0084121 | 0.0084121 | 0.0 | 0.06 Comm | 0.074413 | 0.074413 | 0.074413 | 0.0 | 0.56 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.01 Other | | 0.2009 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147294 ave 147294 max 147294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147294 Ave neighs/atom = 1269.78 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 : 589444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589444 -3.0486812 -3.0486812 3.5127115 -1.6975882 1.9373134 10.298409 -3.0486812 0 589500 -3.0487247 -3.0487247 -0.10857104 -0.098044334 0.096248279 -0.32391705 -3.0487247 0 589600 -3.0487261 -3.0487261 0.0075308368 0.0095235115 0.056955595 -0.043886596 -3.0487261 0 589700 -3.0487262 -3.0487262 0.030508563 0.029311784 0.02452945 0.037684454 -3.0487262 0 589800 -3.0487262 -3.0487262 0.0099732414 0.0094191053 0.010225762 0.010274857 -3.0487262 0 589900 -3.0487262 -3.0487262 0.0025415119 0.0025825379 -0.0052263234 0.010268321 -3.0487262 0 590000 -3.0487262 -3.0487262 0.00015596357 7.1323953e-05 8.0717806e-05 0.00031584894 -3.0487262 0 590100 -3.0487262 -3.0487262 1.4433176e-05 0.00014313243 7.8943109e-05 -0.00017877601 -3.0487262 0 590150 -3.0487262 -3.0487262 -1.815237e-10 -5.0417043e-08 4.6816865e-08 3.0556073e-09 -3.0487262 0 Loop time of 13.1407 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 = -3.04868115268 -3.04872623364 -3.04872623364 Force two-norm initial, final = 0.0150462 6.02142e-09 Force max component initial, final = 0.0141125 1.43588e-09 Final line search alpha, max atom move = 0.5 7.1794e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.857 | 12.857 | 12.857 | 0.0 | 97.84 Neigh | 0.010423 | 0.010423 | 0.010423 | 0.0 | 0.08 Comm | 0.073788 | 0.073788 | 0.073788 | 0.0 | 0.56 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.01 Other | | 0.1984 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147230 ave 147230 max 147230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147230 Ave neighs/atom = 1269.22 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 : 590150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590150 -3.048048 -3.048048 2.5534043 -1.2255117 1.3620193 7.5237053 -3.048048 0 590200 -3.048072 -3.048072 -0.31449515 -0.23927998 -0.28397227 -0.42023319 -3.048072 0 590300 -3.0480728 -3.0480728 -0.012520497 -0.0015486542 -0.010690444 -0.025322394 -3.0480728 0 590400 -3.0480728 -3.0480728 -0.018473652 -0.020965584 -0.019583987 -0.014871385 -3.0480728 0 590500 -3.0480728 -3.0480728 -0.0015909008 -0.0034406114 -0.0022216388 0.00088954774 -3.0480728 0 590600 -3.0480728 -3.0480728 0.00014118251 0.00015476336 7.0664031e-05 0.00019812014 -3.0480728 0 590700 -3.0480728 -3.0480728 -3.4248082e-05 -2.1540662e-05 -4.6389973e-05 -3.481361e-05 -3.0480728 0 590800 -3.0480728 -3.0480728 1.3220652e-05 2.7719724e-06 2.4469246e-05 1.2420737e-05 -3.0480728 0 590854 -3.0480728 -3.0480728 -3.1983055e-08 -1.2176799e-07 9.9822435e-08 -7.400361e-08 -3.0480728 0 Loop time of 12.9426 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0480479871 -3.04807282766 -3.04807282766 Force two-norm initial, final = 0.0109838 1.04086e-09 Force max component initial, final = 0.0103126 2.16072e-10 Final line search alpha, max atom move = 0.5 1.08036e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.661 | 12.661 | 12.661 | 0.0 | 97.82 Neigh | 0.010916 | 0.010916 | 0.010916 | 0.0 | 0.08 Comm | 0.073341 | 0.073341 | 0.073341 | 0.0 | 0.57 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147079 ave 147079 max 147079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147079 Ave neighs/atom = 1267.92 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 : 590854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590854 -3.0476593 -3.0476593 1.5702621 -0.73214956 0.82806976 4.6148662 -3.0476593 0 590900 -3.047669 -3.047669 0.01234158 -0.0044107596 0.064695267 -0.023259768 -3.047669 0 591000 -3.0476695 -3.0476695 -0.0013703695 0.00057258256 -0.0080266508 0.0033429598 -3.0476695 0 591100 -3.0476695 -3.0476695 0.0053816894 0.004165445 0.0065551825 0.0054244408 -3.0476695 0 591200 -3.0476695 -3.0476695 -2.3552845e-05 -2.0742734e-05 1.8633177e-05 -6.8548979e-05 -3.0476695 0 591209 -3.0476695 -3.0476695 -7.2232953e-08 -1.9495962e-09 -4.4519086e-07 2.304416e-07 -3.0476695 0 Loop time of 6.60214 on 1 procs for 355 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04765925726 -3.04766946711 -3.04766946711 Force two-norm initial, final = 0.00674895 5.91178e-08 Force max component initial, final = 0.00632657 1.29105e-08 Final line search alpha, max atom move = 0.5 6.45524e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4643 | 6.4643 | 6.4643 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036959 | 0.036959 | 0.036959 | 0.0 | 0.56 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.01 Other | | 0.1003 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147027 ave 147027 max 147027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147027 Ave neighs/atom = 1267.47 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 : 591209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591209 -3.0475179 -3.0475179 0.59146219 -0.24759328 0.30448258 1.7174973 -3.0475179 0 591300 -3.0475202 -3.0475202 0.016047946 0.0084608615 -0.0079394663 0.047622443 -3.0475202 0 591400 -3.0475202 -3.0475202 -0.010446097 0.019983501 0.012626668 -0.063948459 -3.0475202 0 591500 -3.0475203 -3.0475203 -0.014687207 -0.054159508 -0.010570106 0.020667992 -3.0475203 0 591600 -3.0475203 -3.0475203 -0.00032318721 0.00022858239 -0.0011335963 -6.4547728e-05 -3.0475203 0 591700 -3.0475203 -3.0475203 -0.00017791501 -0.00013862541 -0.00028946056 -0.00010565905 -3.0475203 0 591800 -3.0475203 -3.0475203 -7.4325316e-05 -1.6001307e-05 -0.00013902992 -6.7944724e-05 -3.0475203 0 591900 -3.0475203 -3.0475203 -1.6667971e-06 3.9453521e-07 -5.2772251e-06 -1.177014e-07 -3.0475203 0 591913 -3.0475203 -3.0475203 -4.3751636e-07 -3.1990109e-06 1.1284178e-06 7.5804409e-07 -3.0475203 0 Loop time of 13.0092 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0475178693 -3.04752026929 -3.04752026929 Force two-norm initial, final = 0.00256522 5.841e-09 Force max component initial, final = 0.00235479 4.38623e-09 Final line search alpha, max atom move = 0.5 2.19311e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.737 | 12.737 | 12.737 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073405 | 0.073405 | 0.073405 | 0.0 | 0.56 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.01 Other | | 0.1976 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147164 ave 147164 max 147164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147164 Ave neighs/atom = 1268.66 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 : 591913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591913 -3.0476247 -3.0476247 -0.38562305 0.19667008 -0.19656379 -1.1569755 -3.0476247 0 592000 -3.0476263 -3.0476263 -0.11775556 -0.22412574 -0.024914956 -0.10422598 -3.0476263 0 592100 -3.0476264 -3.0476264 -0.01004278 -0.041227286 0.011418921 -0.00031997439 -3.0476264 0 592200 -3.0476264 -3.0476264 4.1135638e-05 -8.3872424e-05 8.0757739e-05 0.0001265216 -3.0476264 0 592269 -3.0476264 -3.0476264 4.0773224e-07 3.1687694e-07 6.5903805e-07 2.4728173e-07 -3.0476264 0 Loop time of 6.5198 on 1 procs for 356 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 = -3.04762466517 -3.04762640843 -3.04762640843 Force two-norm initial, final = 0.00178385 1.66772e-08 Force max component initial, final = 0.00158634 4.4362e-09 Final line search alpha, max atom move = 0.5 2.2181e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3841 | 6.3841 | 6.3841 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036367 | 0.036367 | 0.036367 | 0.0 | 0.56 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.01 Other | | 0.09887 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147163 ave 147163 max 147163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147163 Ave neighs/atom = 1268.65 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 : 592269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592269 -3.047979 -3.047979 -1.3337637 0.63639833 -0.68701563 -3.9506737 -3.047979 0 592300 -3.0479865 -3.0479865 -0.16399286 0.051582662 -0.053780579 -0.48978065 -3.0479865 0 592400 -3.047987 -3.047987 0.010680903 0.0085196508 0.0049665281 0.01855653 -3.047987 0 592500 -3.0479871 -3.0479871 -0.00021716267 0.00018076516 0.00045211862 -0.0012843718 -3.0479871 0 592600 -3.0479871 -3.0479871 -0.00021643376 -0.00062342616 -0.00036208623 0.00033621113 -3.0479871 0 592700 -3.0479871 -3.0479871 2.6431809e-06 -7.3238847e-07 1.235294e-05 -3.6910093e-06 -3.0479871 0 592725 -3.0479871 -3.0479871 -1.9586329e-06 -2.737095e-06 -1.0669875e-06 -2.0718163e-06 -3.0479871 0 Loop time of 8.60377 on 1 procs for 456 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04797895843 -3.04798706335 -3.04798706335 Force two-norm initial, final = 0.00577715 7.32069e-09 Force max component initial, final = 0.00541667 3.75235e-09 Final line search alpha, max atom move = 1 3.75235e-09 Iterations, force evaluations = 456 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4243 | 8.4243 | 8.4243 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04777 | 0.04777 | 0.04777 | 0.0 | 0.56 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.01 Other | | 0.131 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147130 ave 147130 max 147130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147130 Ave neighs/atom = 1268.36 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 : 592725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592725 -3.0485782 -3.0485782 -2.2225562 1.0826029 -1.1676103 -6.5826611 -3.0485782 0 592800 -3.0485989 -3.0485989 0.14010064 0.20147831 -0.21981176 0.43863536 -3.0485989 0 592900 -3.0485991 -3.0485991 0.016049573 -0.0043170821 0.028100947 0.024364854 -3.0485991 0 593000 -3.0485991 -3.0485991 0.00043537355 0.00057622613 -0.00012912792 0.00085902243 -3.0485991 0 593100 -3.0485991 -3.0485991 -4.6984189e-05 -7.2518014e-05 0.00011964437 -0.00018807893 -3.0485991 0 593200 -3.0485991 -3.0485991 -8.8476716e-05 -6.5440075e-05 -2.1212923e-05 -0.00017877715 -3.0485991 0 593300 -3.0485991 -3.0485991 -7.9644453e-06 -2.8973587e-06 -1.1150931e-05 -9.8450464e-06 -3.0485991 0 593400 -3.0485991 -3.0485991 -2.4899368e-06 -3.3098519e-06 -1.8817304e-06 -2.2782279e-06 -3.0485991 0 593431 -3.0485991 -3.0485991 -1.2900677e-09 8.1469837e-11 -1.6740368e-09 -2.2776362e-09 -3.0485991 0 Loop time of 13.1471 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 = -3.04857823276 -3.04859911606 -3.04859911606 Force two-norm initial, final = 0.00960648 1.22186e-10 Force max component initial, final = 0.00902446 2.7305e-11 Final line search alpha, max atom move = 0.5 1.36525e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.869 | 12.869 | 12.869 | 0.0 | 97.88 Neigh | 0.0041428 | 0.0041428 | 0.0041428 | 0.0 | 0.03 Comm | 0.07375 | 0.07375 | 0.07375 | 0.0 | 0.56 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.01 Other | | 0.1991 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147370 ave 147370 max 147370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147370 Ave neighs/atom = 1270.43 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593431 -3.0494139 -3.0494139 -3.0740101 1.4711179 -1.6580286 -9.0351196 -3.0494139 0 593500 -3.0494508 -3.0494508 -0.17486829 -0.24108693 0.25199989 -0.53551784 -3.0494508 0 593600 -3.0494525 -3.0494525 0.074874912 -0.19376199 -0.02056441 0.43895114 -3.0494525 0 593700 -3.0494528 -3.0494528 -0.063850569 -0.022113444 -0.11357829 -0.055859975 -3.0494528 0 593800 -3.0494528 -3.0494528 0.043533619 0.0037619843 0.019542245 0.10729663 -3.0494528 0 593900 -3.0494528 -3.0494528 0.0052551235 0.011897033 0.0054249681 -0.0015566309 -3.0494528 0 594000 -3.0494528 -3.0494528 -0.0051781934 -0.0031426389 -0.0031743959 -0.0092175454 -3.0494528 0 594100 -3.0494528 -3.0494528 -0.00024238952 -0.0003728858 -0.00062189863 0.00026761586 -3.0494528 0 594194 -3.0494528 -3.0494528 -6.3388638e-05 -0.00010959174 -9.6834226e-05 1.6260055e-05 -3.0494528 0 Loop time of 14.1051 on 1 procs for 763 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04941394881 -3.04945281841 -3.04945281841 Force two-norm initial, final = 0.0131831 2.26376e-07 Force max component initial, final = 0.0123847 1.5018e-07 Final line search alpha, max atom move = 0.5 7.50901e-08 Iterations, force evaluations = 763 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.803 | 13.803 | 13.803 | 0.0 | 97.86 Neigh | 0.0049689 | 0.0049689 | 0.0049689 | 0.0 | 0.04 Comm | 0.079578 | 0.079578 | 0.079578 | 0.0 | 0.56 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.01 Other | | 0.2163 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 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 : 594194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594194 -3.0504667 -3.0504667 -3.7870766 1.8781392 -2.1194777 -11.119891 -3.0504667 0 594200 -3.0505073 -3.0505073 -1.0743845 -1.350887 -1.1274047 -0.74486195 -3.0505073 0 594300 -3.0505257 -3.0505257 -0.10450824 0.0073795104 -0.17217948 -0.14872475 -3.0505257 0 594400 -3.0505261 -3.0505261 -0.009100676 -0.0037443884 -0.018704601 -0.0048530384 -3.0505261 0 594500 -3.0505261 -3.0505261 0.00048327112 0.0031768409 -0.00081008953 -0.00091693803 -3.0505261 0 594600 -3.0505261 -3.0505261 -0.00077049882 -0.00097287802 -0.0007425225 -0.00059609592 -3.0505261 0 594654 -3.0505261 -3.0505261 0.00012339568 0.00020577269 4.7325563e-05 0.00011708879 -3.0505261 0 Loop time of 8.4645 on 1 procs for 460 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 = -3.05046666902 -3.0505261431 -3.0505261431 Force two-norm initial, final = 0.016256 3.43691e-07 Force max component initial, final = 0.015239 2.819e-07 Final line search alpha, max atom move = 1 2.819e-07 Iterations, force evaluations = 460 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2781 | 8.2781 | 8.2781 | 0.0 | 97.80 Neigh | 0.0090902 | 0.0090902 | 0.0090902 | 0.0 | 0.11 Comm | 0.048104 | 0.048104 | 0.048104 | 0.0 | 0.57 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.01 Other | | 0.1285 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147286 ave 147286 max 147286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147286 Ave neighs/atom = 1269.71 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 : 594654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594654 -3.0516952 -3.0516952 -4.341381 2.2310986 -2.5678122 -12.68743 -3.0516952 0 594700 -3.0517703 -3.0517703 0.11586838 -0.41708638 -0.077420402 0.84211191 -3.0517703 0 594800 -3.0517734 -3.0517734 0.0029575512 -0.020479045 -0.02035847 0.049710169 -3.0517734 0 594900 -3.0517735 -3.0517735 -0.045069483 -0.081539658 -0.11998628 0.066317493 -3.0517735 0 595000 -3.0517736 -3.0517736 -0.020551467 -0.022893988 -0.023077998 -0.015682415 -3.0517736 0 595100 -3.0517736 -3.0517736 -0.0054608023 -0.0071539005 -0.0012458564 -0.0079826499 -3.0517736 0 595200 -3.0517736 -3.0517736 0.0012130565 0.0043992376 0.001046657 -0.0018067252 -3.0517736 0 595300 -3.0517736 -3.0517736 4.8140247e-05 4.402185e-05 9.4016301e-06 9.099726e-05 -3.0517736 0 595360 -3.0517736 -3.0517736 -1.9183282e-10 5.7157172e-08 -3.1482095e-08 -2.6250576e-08 -3.0517736 0 Loop time of 13.101 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05169519009 -3.05177355406 -3.05177355406 Force two-norm initial, final = 0.0186035 3.73154e-09 Force max component initial, final = 0.0173825 8.12122e-10 Final line search alpha, max atom move = 0.5 4.06061e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.818 | 12.818 | 12.818 | 0.0 | 97.84 Neigh | 0.0083702 | 0.0083702 | 0.0083702 | 0.0 | 0.06 Comm | 0.073969 | 0.073969 | 0.073969 | 0.0 | 0.56 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.01 Other | | 0.1998 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147326 ave 147326 max 147326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147326 Ave neighs/atom = 1270.05 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 : 595360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595360 -3.0530214 -3.0530214 -4.5806851 2.5838643 -2.9638227 -13.362097 -3.0530214 0 595400 -3.0531042 -3.0531042 0.025640361 0.99271235 0.43089005 -1.3466813 -3.0531042 0 595500 -3.0531097 -3.0531097 -0.15442062 -0.24399279 -0.069548024 -0.14972104 -3.0531097 0 595600 -3.0531097 -3.0531097 0.0070653782 0.017948392 0.0042904124 -0.0010426697 -3.0531097 0 595700 -3.0531097 -3.0531097 -0.0050829304 9.170385e-05 -0.0094981642 -0.0058423309 -3.0531097 0 595800 -3.0531097 -3.0531097 0.0043110025 0.0033793563 0.0021012524 0.0074523987 -3.0531097 0 595900 -3.0531097 -3.0531097 0.0023559517 0.001019868 0.00068940976 0.0053585774 -3.0531097 0 595975 -3.0531097 -3.0531097 8.750574e-06 1.0161688e-05 6.2006682e-07 1.5469967e-05 -3.0531097 0 Loop time of 11.3435 on 1 procs for 615 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05302137436 -3.05310974969 -3.05310974969 Force two-norm initial, final = 0.0197217 3.0566e-08 Force max component initial, final = 0.0183012 2.11894e-08 Final line search alpha, max atom move = 1 2.11894e-08 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.099 | 11.099 | 11.099 | 0.0 | 97.84 Neigh | 0.0085762 | 0.0085762 | 0.0085762 | 0.0 | 0.08 Comm | 0.064182 | 0.064182 | 0.064182 | 0.0 | 0.57 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.01 Other | | 0.1712 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 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 : 595975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595975 -3.0543095 -3.0543095 -4.3366754 2.9072225 -3.2475235 -12.669725 -3.0543095 0 596000 -3.0543789 -3.0543789 -0.7341289 0.82808152 -1.9482036 -1.0822646 -3.0543789 0 596100 -3.0543888 -3.0543888 0.22199187 -0.16161091 -0.1273708 0.95495731 -3.0543888 0 596200 -3.0543905 -3.0543905 0.11398264 0.16711187 0.23886792 -0.064031875 -3.0543905 0 596300 -3.0543907 -3.0543907 -0.0057872385 0.02884981 -0.051588519 0.0053769935 -3.0543907 0 596400 -3.0543907 -3.0543907 -0.029419428 -0.023469359 -0.079289143 0.014500218 -3.0543907 0 596500 -3.0543907 -3.0543907 -6.0964643e-05 -0.00010111462 -4.9499202e-05 -3.2280104e-05 -3.0543907 0 596600 -3.0543907 -3.0543907 -5.402536e-05 1.308563e-05 -3.0391855e-05 -0.00014476986 -3.0543907 0 596681 -3.0543907 -3.0543907 -3.0871903e-10 -4.2714808e-09 7.4868872e-10 2.596635e-09 -3.0543907 0 Loop time of 13.1642 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05430949269 -3.05439071565 -3.05439071565 Force two-norm initial, final = 0.0189631 6.24519e-10 Force max component initial, final = 0.0173474 1.31712e-10 Final line search alpha, max atom move = 0.5 6.58558e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.882 | 12.882 | 12.882 | 0.0 | 97.86 Neigh | 0.0083954 | 0.0083954 | 0.0083954 | 0.0 | 0.06 Comm | 0.073734 | 0.073734 | 0.073734 | 0.0 | 0.56 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.01 Other | | 0.1988 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147078 ave 147078 max 147078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147078 Ave neighs/atom = 1267.91 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 : 596681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596681 -3.0553518 -3.0553518 -3.4344698 3.1257308 -3.3521982 -10.076942 -3.0553518 0 596700 -3.0554008 -3.0554008 -0.063785971 -0.067024796 0.35101811 -0.47535123 -3.0554008 0 596800 -3.0554055 -3.0554055 0.034761841 -0.006692958 -0.037086373 0.14806485 -3.0554055 0 596900 -3.0554056 -3.0554056 0.014821756 -0.01607042 -0.024083222 0.08461891 -3.0554056 0 597000 -3.0554056 -3.0554056 -0.0010603508 -0.006371625 -0.0044738113 0.0076643839 -3.0554056 0 597100 -3.0554056 -3.0554056 5.8786299e-05 3.8150318e-06 9.4333456e-05 7.8210409e-05 -3.0554056 0 597200 -3.0554056 -3.0554056 4.0681673e-05 0.00010212943 -1.6433176e-05 3.6348762e-05 -3.0554056 0 597234 -3.0554056 -3.0554056 9.6853985e-05 4.0673484e-05 0.00015389276 9.5995715e-05 -3.0554056 0 Loop time of 10.0936 on 1 procs for 553 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05535179545 -3.05540564567 -3.05540564567 Force two-norm initial, final = 0.015652 2.62626e-07 Force max component initial, final = 0.0137933 2.10628e-07 Final line search alpha, max atom move = 1 2.10628e-07 Iterations, force evaluations = 553 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.873 | 9.873 | 9.873 | 0.0 | 97.81 Neigh | 0.0092521 | 0.0092521 | 0.0092521 | 0.0 | 0.09 Comm | 0.057221 | 0.057221 | 0.057221 | 0.0 | 0.57 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.01 Other | | 0.1533 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147094 ave 147094 max 147094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147094 Ave neighs/atom = 1268.05 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 : 597234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597234 -3.0558865 -3.0558865 -1.6760275 3.237134 -3.1777169 -5.0874995 -3.0558865 0 597300 -3.0559056 -3.0559056 -0.038749411 -0.36498992 -0.23033946 0.47908115 -3.0559056 0 597400 -3.0559063 -3.0559063 0.18904574 0.10788932 0.15432425 0.30492366 -3.0559063 0 597500 -3.0559064 -3.0559064 0.053504924 0.10717021 0.075449077 -0.022104517 -3.0559064 0 597600 -3.0559065 -3.0559065 -0.0011060597 -0.0010568479 -0.0010144031 -0.0012469282 -3.0559065 0 597700 -3.0559065 -3.0559065 -0.00021892967 -0.00022300962 -0.00040906683 -2.4712553e-05 -3.0559065 0 597800 -3.0559065 -3.0559065 -8.7568787e-06 1.0923113e-07 -1.0775047e-05 -1.560482e-05 -3.0559065 0 597900 -3.0559065 -3.0559065 -1.2729599e-07 1.1540165e-07 4.4836574e-07 -9.4565537e-07 -3.0559065 0 597948 -3.0559065 -3.0559065 -3.0861383e-08 -3.9963884e-09 -4.165946e-08 -4.6928301e-08 -3.0559065 0 Loop time of 13.1889 on 1 procs for 714 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05588654361 -3.0559064675 -3.0559064675 Force two-norm initial, final = 0.00962573 9.22316e-11 Force max component initial, final = 0.0069622 6.42234e-11 Final line search alpha, max atom move = 1 6.42234e-11 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.909 | 12.909 | 12.909 | 0.0 | 97.88 Neigh | 0.0042131 | 0.0042131 | 0.0042131 | 0.0 | 0.03 Comm | 0.073856 | 0.073856 | 0.073856 | 0.0 | 0.56 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.01 Other | | 0.2003 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 597948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597948 -3.0556814 -3.0556814 0.85532903 3.0860962 -2.6656722 2.1455631 -3.0556814 0 598000 -3.0556926 -3.0556926 0.17843373 0.19649177 0.46716595 -0.12835653 -3.0556926 0 598100 -3.0556935 -3.0556935 0.083478269 -0.0057888099 0.17937257 0.076851052 -3.0556935 0 598200 -3.0556939 -3.0556939 0.046021419 0.072046198 0.018427627 0.047590431 -3.0556939 0 598300 -3.0556941 -3.0556941 -0.011914581 -0.051289931 -0.034521519 0.050067708 -3.0556941 0 598400 -3.0556941 -3.0556941 -0.021199158 -0.01166274 -0.020657005 -0.03127773 -3.0556941 0 598500 -3.0556941 -3.0556941 7.1462813e-05 0.0002242142 8.5343601e-05 -9.516936e-05 -3.0556941 0 598600 -3.0556941 -3.0556941 1.7744422e-07 -5.3205166e-07 -1.6375747e-07 1.2281418e-06 -3.0556941 0 598654 -3.0556941 -3.0556941 7.9293241e-10 1.1872882e-08 -6.2108432e-09 -3.2832415e-09 -3.0556941 0 Loop time of 13.1405 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05568143768 -3.0556941001 -3.0556941001 Force two-norm initial, final = 0.00660942 3.0369e-10 Force max component initial, final = 0.00422284 7.38423e-11 Final line search alpha, max atom move = 0.5 3.69212e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.866 | 12.866 | 12.866 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074118 | 0.074118 | 0.074118 | 0.0 | 0.56 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.01 Other | | 0.1995 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147274 ave 147274 max 147274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147274 Ave neighs/atom = 1269.6 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 : 598654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598654 -3.0546643 -3.0546643 3.7280648 2.6434491 -1.9088415 10.449587 -3.0546643 0 598700 -3.0547193 -3.0547193 -0.26039002 0.67243889 -1.5334843 0.079875359 -3.0547193 0 598800 -3.0547218 -3.0547218 0.10539931 0.17772666 -0.080447838 0.2189191 -3.0547218 0 598900 -3.0547221 -3.0547221 -0.054420648 -0.088963106 -0.074468348 0.00016951055 -3.0547221 0 599000 -3.0547222 -3.0547222 0.024077085 0.0020234576 0.03774067 0.032467128 -3.0547222 0 599100 -3.0547222 -3.0547222 4.7809713e-05 -0.00023894669 -0.00068386641 0.0010662422 -3.0547222 0 599200 -3.0547222 -3.0547222 -0.00042330188 -7.2484313e-05 -0.00044673781 -0.00075068352 -3.0547222 0 599300 -3.0547222 -3.0547222 -1.8468188e-05 -1.3544827e-05 -3.0980161e-05 -1.0879577e-05 -3.0547222 0 599360 -3.0547222 -3.0547222 -3.2681116e-08 -6.1440208e-08 2.3071982e-08 -5.9675122e-08 -3.0547222 0 Loop time of 13.0829 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.054664304 -3.05472223953 -3.05472223953 Force two-norm initial, final = 0.0156168 1.01448e-08 Force max component initial, final = 0.0142993 2.67589e-09 Final line search alpha, max atom move = 0.5 1.33795e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.801 | 12.801 | 12.801 | 0.0 | 97.85 Neigh | 0.0087848 | 0.0087848 | 0.0087848 | 0.0 | 0.07 Comm | 0.073648 | 0.073648 | 0.073648 | 0.0 | 0.56 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.01 Other | | 0.1981 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147158 ave 147158 max 147158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147158 Ave neighs/atom = 1268.6 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 : 599360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599360 -3.0529889 -3.0529889 6.2454337 1.8822857 -1.0906496 17.944665 -3.0529889 0 599400 -3.0531206 -3.0531206 0.45834455 0.7357865 0.54881457 0.090432573 -3.0531206 0 599500 -3.0531293 -3.0531293 0.5372475 0.70261248 0.56767138 0.34145862 -3.0531293 0 599600 -3.0531297 -3.0531297 0.052743706 0.037869913 0.052556902 0.067804303 -3.0531297 0 599700 -3.0531298 -3.0531298 0.032411298 0.013153344 0.017432852 0.066647698 -3.0531298 0 599800 -3.0531298 -3.0531298 -0.0015443437 -0.0017900312 -0.00085083953 -0.0019921602 -3.0531298 0 599900 -3.0531298 -3.0531298 -0.00031906402 -2.0511859e-05 -0.00067048631 -0.00026619388 -3.0531298 0 600000 -3.0531298 -3.0531298 -2.2699401e-06 -6.3940429e-06 -5.816322e-06 5.4005447e-06 -3.0531298 0 600066 -3.0531298 -3.0531298 -1.6488626e-09 -3.5685457e-09 -1.3737363e-09 -4.3056575e-12 -3.0531298 0 Loop time of 13.2176 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05298891645 -3.05312982224 -3.05312982224 Force two-norm initial, final = 0.0257109 4.15394e-10 Force max component initial, final = 0.024561 1.04398e-10 Final line search alpha, max atom move = 0.5 5.2199e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.927 | 12.927 | 12.927 | 0.0 | 97.81 Neigh | 0.014077 | 0.014077 | 0.014077 | 0.0 | 0.11 Comm | 0.074627 | 0.074627 | 0.074627 | 0.0 | 0.56 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.01 Other | | 0.2004 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147018 ave 147018 max 147018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147018 Ave neighs/atom = 1267.4 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 : 600066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600066 -3.0509477 -3.0509477 7.897436 0.97348294 -0.38241966 23.101245 -3.0509477 0 600100 -3.0511497 -3.0511497 -0.067889711 0.30433978 -0.91031836 0.40230945 -3.0511497 0 600200 -3.0511642 -3.0511642 -0.16444804 -0.12476167 -0.4297694 0.061186958 -3.0511642 0 600300 -3.0511643 -3.0511643 -0.0046435249 -0.0051528352 -0.013838887 0.0050611471 -3.0511643 0 600400 -3.0511643 -3.0511643 -7.6190332e-05 -0.0016866343 0.0048003496 -0.0033422863 -3.0511643 0 600500 -3.0511643 -3.0511643 -0.0012126919 -0.0019666222 0.00023471334 -0.001906167 -3.0511643 0 600600 -3.0511643 -3.0511643 0.00064895065 0.0016556204 0.00082138999 -0.0005301584 -3.0511643 0 600700 -3.0511643 -3.0511643 0.00030496008 -0.00033966492 0.0005121275 0.00074241767 -3.0511643 0 600772 -3.0511643 -3.0511643 -2.4030543e-07 -7.6556442e-07 7.4052463e-07 -6.9587649e-07 -3.0511643 0 Loop time of 13.2152 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05094769544 -3.0511643469 -3.0511643469 Force two-norm initial, final = 0.0328529 7.13e-08 Force max component initial, final = 0.0316304 1.51346e-08 Final line search alpha, max atom move = 0.5 7.5673e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.92 | 12.92 | 12.92 | 0.0 | 97.77 Neigh | 0.019258 | 0.019258 | 0.019258 | 0.0 | 0.15 Comm | 0.074584 | 0.074584 | 0.074584 | 0.0 | 0.56 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.01 Other | | 0.2 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146970 ave 146970 max 146970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146970 Ave neighs/atom = 1266.98 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 : 600772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600772 -3.0488195 -3.0488195 8.5759825 0.12969508 0.12074262 25.47751 -3.0488195 0 600800 -3.049047 -3.049047 -0.35726423 -0.11058898 -1.2562549 0.29505117 -3.049047 0 600900 -3.0490709 -3.0490709 -0.094011729 -0.91424873 0.15127318 0.48094036 -3.0490709 0 601000 -3.0490725 -3.0490725 0.012954354 0.013991616 0.030591442 -0.0057199948 -3.0490725 0 601100 -3.0490725 -3.0490725 0.0058388106 0.010082608 -0.0069857323 0.014419556 -3.0490725 0 601200 -3.0490725 -3.0490725 -0.0048698246 -0.0074694488 -0.0030357546 -0.0041042705 -3.0490725 0 601300 -3.0490725 -3.0490725 -0.00038036821 -0.00041984227 -0.0002455081 -0.00047575426 -3.0490725 0 601400 -3.0490725 -3.0490725 -0.00053166624 0.00040057337 -0.00053127397 -0.0014642981 -3.0490725 0 601478 -3.0490725 -3.0490725 -1.279619e-08 -7.4312517e-07 1.0665254e-06 -3.617888e-07 -3.0490725 0 Loop time of 13.2467 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 = -3.04881945284 -3.04907251409 -3.04907251409 Force two-norm initial, final = 0.0361706 3.35428e-08 Force max component initial, final = 0.0349004 8.7321e-09 Final line search alpha, max atom move = 0.5 4.36605e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.954 | 12.954 | 12.954 | 0.0 | 97.79 Neigh | 0.015012 | 0.015012 | 0.015012 | 0.0 | 0.11 Comm | 0.075073 | 0.075073 | 0.075073 | 0.0 | 0.57 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.01 Other | | 0.2014 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146946 ave 146946 max 146946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146946 Ave neighs/atom = 1266.78 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 : 601478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601478 -3.0467885 -3.0467885 8.4395826 -0.54931962 0.3946901 25.473377 -3.0467885 0 601500 -3.0470128 -3.0470128 0.27824432 3.8862001 -4.2817024 1.2302353 -3.0470128 0 601600 -3.0470364 -3.0470364 -0.077493342 -0.031606973 0.030913254 -0.23178631 -3.0470364 0 601700 -3.0470366 -3.0470366 0.0033248114 0.011263474 0.0033455203 -0.0046345604 -3.0470366 0 601800 -3.0470366 -3.0470366 0.00040392851 0.00028344735 0.00031172671 0.00061661148 -3.0470366 0 601836 -3.0470366 -3.0470366 -7.0213353e-07 -1.7564988e-05 1.1276234e-05 4.1823529e-06 -3.0470366 0 Loop time of 6.62876 on 1 procs for 358 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 = -3.04678849881 -3.0470366358 -3.0470366358 Force two-norm initial, final = 0.0361607 2.57834e-07 Force max component initial, final = 0.034913 5.51774e-08 Final line search alpha, max atom move = 0.5 2.75887e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4724 | 6.4724 | 6.4724 | 0.0 | 97.64 Neigh | 0.018153 | 0.018153 | 0.018153 | 0.0 | 0.27 Comm | 0.037655 | 0.037655 | 0.037655 | 0.0 | 0.57 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.01 Other | | 0.1001 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146878 ave 146878 max 146878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146878 Ave neighs/atom = 1266.19 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601836 -3.0449501 -3.0449501 7.8062314 -0.99550154 0.51690627 23.897289 -3.0449501 0 601900 -3.0451635 -3.0451635 -0.15524546 -0.33557167 -0.26097907 0.13081436 -3.0451635 0 602000 -3.0451665 -3.0451665 -0.090646313 -0.11243439 -0.10912175 -0.050382803 -3.0451665 0 602100 -3.0451667 -3.0451667 -0.025433636 -0.069570854 0.046180624 -0.052910677 -3.0451667 0 602200 -3.0451667 -3.0451667 0.0004689389 0.0086524541 -0.0092072876 0.0019616502 -3.0451667 0 602300 -3.0451667 -3.0451667 -0.004343694 -0.0031093049 -0.0059665536 -0.0039552235 -3.0451667 0 602400 -3.0451667 -3.0451667 -0.00010381129 -0.00028716308 0.00058436251 -0.00060863331 -3.0451667 0 602500 -3.0451667 -3.0451667 3.04864e-06 5.6033023e-06 2.2483622e-06 1.2942553e-06 -3.0451667 0 602541 -3.0451667 -3.0451667 5.8971316e-08 -1.7249823e-06 4.7384921e-07 1.428047e-06 -3.0451667 0 Loop time of 13.0488 on 1 procs for 705 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 = -3.04495014117 -3.04516673535 -3.04516673535 Force two-norm initial, final = 0.0339352 3.58791e-09 Force max component initial, final = 0.0327703 2.36689e-09 Final line search alpha, max atom move = 0.5 1.18345e-09 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.765 | 12.765 | 12.765 | 0.0 | 97.82 Neigh | 0.01133 | 0.01133 | 0.01133 | 0.0 | 0.09 Comm | 0.073673 | 0.073673 | 0.073673 | 0.0 | 0.56 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.01 Other | | 0.198 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146750 ave 146750 max 146750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146750 Ave neighs/atom = 1265.09 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 : 602541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602541 -3.044608 -3.044608 2.1358165 0.46914094 -0.63785539 6.576164 -3.044608 0 602600 -3.0446253 -3.0446253 0.080946721 -0.093568714 0.12106837 0.21534051 -3.0446253 0 602700 -3.0446257 -3.0446257 -0.003552545 -0.0092028206 0.018347445 -0.01980226 -3.0446257 0 602800 -3.0446257 -3.0446257 -0.00045032368 -0.0011284749 -0.00054212726 0.00031963113 -3.0446257 0 602888 -3.0446257 -3.0446257 -1.5436019e-05 -1.4502203e-05 -2.6799908e-05 -5.0059447e-06 -3.0446257 0 Loop time of 6.34566 on 1 procs for 347 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04460796534 -3.04462567382 -3.04462567382 Force two-norm initial, final = 0.0093859 5.44071e-08 Force max component initial, final = 0.00902249 3.67757e-08 Final line search alpha, max atom move = 1 3.67757e-08 Iterations, force evaluations = 347 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2074 | 6.2074 | 6.2074 | 0.0 | 97.82 Neigh | 0.0047243 | 0.0047243 | 0.0047243 | 0.0 | 0.07 Comm | 0.035973 | 0.035973 | 0.035973 | 0.0 | 0.57 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.01 Other | | 0.09711 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146726 ave 146726 max 146726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146726 Ave neighs/atom = 1264.88 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602888 -3.042801 -3.042801 6.9428266 -1.1505472 0.39119099 21.587836 -3.042801 0 602900 -3.0429433 -3.0429433 0.3878572 -1.2120614 1.8680811 0.50755196 -3.0429433 0 603000 -3.042977 -3.042977 0.028048537 -0.12233528 -0.022704035 0.22918493 -3.042977 0 603100 -3.0429771 -3.0429771 0.00088962891 0.017540245 -0.0056767582 -0.0091946001 -3.0429771 0 603200 -3.0429771 -3.0429771 0.012468905 0.00059377947 0.010642923 0.026170013 -3.0429771 0 603300 -3.0429772 -3.0429772 0.0003624615 0.00012740208 0.00072534573 0.00023463668 -3.0429772 0 603332 -3.0429772 -3.0429772 -3.1527959e-08 -9.4963088e-08 5.523364e-07 -5.5195719e-07 -3.0429772 0 Loop time of 8.20681 on 1 procs for 444 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04280103027 -3.04297715003 -3.04297715003 Force two-norm initial, final = 0.0306593 4.37574e-08 Force max component initial, final = 0.029623 8.47005e-09 Final line search alpha, max atom move = 0.5 4.23503e-09 Iterations, force evaluations = 444 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0243 | 8.0243 | 8.0243 | 0.0 | 97.78 Neigh | 0.010489 | 0.010489 | 0.010489 | 0.0 | 0.13 Comm | 0.046665 | 0.046665 | 0.046665 | 0.0 | 0.57 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.01 Other | | 0.1246 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146566 ave 146566 max 146566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146566 Ave neighs/atom = 1263.5 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 : 603332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603332 -3.0414486 -3.0414486 5.8792188 -1.2408488 0.37003051 18.508475 -3.0414486 0 603400 -3.041578 -3.041578 -0.18319123 0.24086489 -0.8718026 0.081364028 -3.041578 0 603500 -3.0415791 -3.0415791 -0.10337354 -0.17263423 0.019935897 -0.15742228 -3.0415791 0 603600 -3.0415791 -3.0415791 0.021996554 0.0078641612 0.044114865 0.014010635 -3.0415791 0 603700 -3.0415792 -3.0415792 0.031239169 0.05697408 0.08010498 -0.043361555 -3.0415792 0 603800 -3.0415792 -3.0415792 -0.00072421035 -0.012899055 0.0019100044 0.0088164192 -3.0415792 0 603835 -3.0415792 -3.0415792 6.1430229e-05 0.00010894035 7.7054708e-05 -1.7043724e-06 -3.0415792 0 Loop time of 9.32635 on 1 procs for 503 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04144861231 -3.04157917383 -3.04157917383 Force two-norm initial, final = 0.0263025 2.02229e-07 Force max component initial, final = 0.0254096 1.4963e-07 Final line search alpha, max atom move = 1 1.4963e-07 Iterations, force evaluations = 503 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1154 | 9.1154 | 9.1154 | 0.0 | 97.74 Neigh | 0.013258 | 0.013258 | 0.013258 | 0.0 | 0.14 Comm | 0.053283 | 0.053283 | 0.053283 | 0.0 | 0.57 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.01 Other | | 0.1437 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146530 ave 146530 max 146530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146530 Ave neighs/atom = 1263.19 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 : 603835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603835 -3.0403402 -3.0403402 4.81965 -1.1767453 0.32443767 15.311258 -3.0403402 0 603900 -3.0404294 -3.0404294 0.53814334 0.10904636 0.25468374 1.2506999 -3.0404294 0 604000 -3.0404307 -3.0404307 0.080039729 0.050468123 0.063502176 0.12614889 -3.0404307 0 604100 -3.0404308 -3.0404308 0.05986647 0.029980321 0.048378062 0.10124103 -3.0404308 0 604200 -3.0404308 -3.0404308 0.0078028195 0.012928701 0.0039342976 0.0065454594 -3.0404308 0 604300 -3.0404308 -3.0404308 -0.0015405098 0.0029132993 -0.010332632 0.0027978032 -3.0404308 0 604400 -3.0404308 -3.0404308 -0.0033062494 -0.0035952407 -0.00298862 -0.0033348873 -3.0404308 0 604500 -3.0404308 -3.0404308 0.000572765 0.0029274894 0.0024236543 -0.0036328486 -3.0404308 0 604588 -3.0404308 -3.0404308 9.8441941e-06 8.9883267e-06 3.761832e-05 -1.7074065e-05 -3.0404308 0 Loop time of 14.0173 on 1 procs for 753 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04034021926 -3.04043080283 -3.04043080283 Force two-norm initial, final = 0.0217719 1.80002e-07 Force max component initial, final = 0.021029 5.16827e-08 Final line search alpha, max atom move = 0.5 2.58414e-08 Iterations, force evaluations = 753 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.709 | 13.709 | 13.709 | 0.0 | 97.80 Neigh | 0.013153 | 0.013153 | 0.013153 | 0.0 | 0.09 Comm | 0.079548 | 0.079548 | 0.079548 | 0.0 | 0.57 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.01 Other | | 0.214 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146450 ave 146450 max 146450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146450 Ave neighs/atom = 1262.5 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 : 604588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604588 -3.039467 -3.039467 3.7888407 -1.0136784 0.26251754 12.117683 -3.039467 0 604600 -3.0395131 -3.0395131 0.16860918 -0.85828273 1.1116188 0.25249152 -3.0395131 0 604700 -3.0395241 -3.0395241 0.23867083 0.32772063 0.45292237 -0.064630508 -3.0395241 0 604800 -3.0395247 -3.0395247 -0.016914145 0.0078146686 -0.01530311 -0.043253994 -3.0395247 0 604900 -3.0395248 -3.0395248 0.0054007224 -0.013778996 0.00038020679 0.029600957 -3.0395248 0 605000 -3.0395248 -3.0395248 0.00095985997 0.0017501692 0.0028294573 -0.0017000466 -3.0395248 0 605100 -3.0395248 -3.0395248 6.9725673e-06 -4.2602895e-05 -0.00032587302 0.00038939362 -3.0395248 0 605200 -3.0395248 -3.0395248 -0.00020988807 -3.3968535e-05 -0.00021500397 -0.00038069172 -3.0395248 0 605295 -3.0395248 -3.0395248 1.2434707e-07 -1.5800009e-07 5.7296328e-07 -4.1921972e-08 -3.0395248 0 Loop time of 13.1399 on 1 procs for 707 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03946695114 -3.039524796 -3.039524796 Force two-norm initial, final = 0.017241 1.03061e-08 Force max component initial, final = 0.0166488 2.54628e-09 Final line search alpha, max atom move = 0.5 1.27314e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.856 | 12.856 | 12.856 | 0.0 | 97.84 Neigh | 0.009248 | 0.009248 | 0.009248 | 0.0 | 0.07 Comm | 0.07395 | 0.07395 | 0.07395 | 0.0 | 0.56 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.01 Other | | 0.1992 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146428 ave 146428 max 146428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146428 Ave neighs/atom = 1262.31 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 : 605295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605295 -3.038819 -3.038819 2.7999249 -0.81096627 0.20517825 9.0055628 -3.038819 0 605300 -3.0388406 -3.0388406 -3.0356138 -1.3107512 -0.87181358 -6.9242767 -3.0388406 0 605400 -3.038851 -3.038851 0.29793496 -0.15255657 0.34382074 0.70254072 -3.038851 0 605500 -3.0388517 -3.0388517 0.024986719 0.032893717 0.11135684 -0.069290403 -3.0388517 0 605600 -3.0388518 -3.0388518 -0.027705959 -0.040740776 -0.022465662 -0.01991144 -3.0388518 0 605700 -3.0388518 -3.0388518 -0.035593709 -0.055708812 -0.021449564 -0.029622749 -3.0388518 0 605800 -3.0388518 -3.0388518 -0.0061445652 -0.0032043981 -0.007696475 -0.0075328225 -3.0388518 0 605900 -3.0388518 -3.0388518 -0.0073912307 -0.0086108686 -0.0043529696 -0.0092098539 -3.0388518 0 605999 -3.0388518 -3.0388518 -6.0451783e-06 1.9391963e-05 1.5371495e-05 -5.2898992e-05 -3.0388518 0 Loop time of 13.3174 on 1 procs for 704 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 = -3.03881899376 -3.03885181171 -3.03885181171 Force two-norm initial, final = 0.0128237 1.34656e-07 Force max component initial, final = 0.0123765 7.27002e-08 Final line search alpha, max atom move = 0.5 3.63501e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.029 | 13.029 | 13.029 | 0.0 | 97.83 Neigh | 0.010009 | 0.010009 | 0.010009 | 0.0 | 0.08 Comm | 0.074582 | 0.074582 | 0.074582 | 0.0 | 0.56 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146425 ave 146425 max 146425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146425 Ave neighs/atom = 1262.28 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 : 605999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605999 -3.038388 -3.038388 1.859757 -0.54121951 0.13212261 5.9883679 -3.038388 0 606000 -3.0383888 -3.0383888 -1.1851525 -1.4456849 -1.2794404 -0.83033223 -3.0383888 0 606100 -3.038403 -3.038403 -0.12016605 -0.19423846 -0.02956505 -0.13669464 -3.038403 0 606200 -3.0384033 -3.0384033 -0.033923315 -0.052422127 -0.014174938 -0.03517288 -3.0384033 0 606300 -3.0384033 -3.0384033 -0.028252547 -0.04087645 -0.0088903822 -0.034990808 -3.0384033 0 606400 -3.0384033 -3.0384033 -0.00065976565 -0.012563002 0.0039947982 0.0065889063 -3.0384033 0 606500 -3.0384033 -3.0384033 0.00034023841 0.00087042579 -0.00048507669 0.00063536613 -3.0384033 0 606600 -3.0384033 -3.0384033 2.3177615e-05 5.9923605e-05 1.9583267e-06 7.6509127e-06 -3.0384033 0 606700 -3.0384033 -3.0384033 1.7564619e-05 2.7117232e-05 1.9265665e-05 6.3109603e-06 -3.0384033 0 606800 -3.0384033 -3.0384033 -3.755065e-06 -4.3393398e-06 -4.8537209e-06 -2.0721342e-06 -3.0384033 0 606900 -3.0384033 -3.0384033 -4.1767563e-07 2.4891506e-06 -5.8834566e-06 2.1412791e-06 -3.0384033 0 607000 -3.0384033 -3.0384033 -2.2233143e-06 -3.1937826e-06 -9.2221516e-07 -2.553945e-06 -3.0384033 0 607056 -3.0384033 -3.0384033 5.126836e-09 2.9048771e-09 -2.8188206e-08 4.0663837e-08 -3.0384033 0 Loop time of 19.6449 on 1 procs for 1057 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03838803213 -3.03840330887 -3.03840330887 Force two-norm initial, final = 0.00853614 1.41422e-09 Force max component initial, final = 0.0082317 3.27108e-10 Final line search alpha, max atom move = 0.5 1.63554e-10 Iterations, force evaluations = 1057 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.229 | 19.229 | 19.229 | 0.0 | 97.88 Neigh | 0.0041988 | 0.0041988 | 0.0041988 | 0.0 | 0.02 Comm | 0.11015 | 0.11015 | 0.11015 | 0.0 | 0.56 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.01 Other | | 0.3002 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146377 ave 146377 max 146377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146377 Ave neighs/atom = 1261.87 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607056 -3.0381682 -3.0381682 0.93628806 -0.29586629 0.059708602 3.0450219 -3.0381682 0 607100 -3.0381728 -3.0381728 0.073008071 0.04997823 0.1609126 0.0081333789 -3.0381728 0 607200 -3.038173 -3.038173 0.0023839472 0.10106363 -0.035647457 -0.058264327 -3.038173 0 607300 -3.038173 -3.038173 -0.00059360016 -0.0030427228 -0.0092457139 0.010507636 -3.038173 0 607400 -3.038173 -3.038173 4.0491758e-05 -0.00014831666 0.0005598657 -0.00029007376 -3.038173 0 607452 -3.038173 -3.038173 -3.4274711e-05 -0.00039202135 -0.00013653935 0.00042573657 -3.038173 0 Loop time of 7.24842 on 1 procs for 396 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03816824419 -3.03817303314 -3.03817303314 Force two-norm initial, final = 0.00436904 8.20703e-07 Force max component initial, final = 0.00418635 5.85311e-07 Final line search alpha, max atom move = 1 5.85311e-07 Iterations, force evaluations = 396 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0971 | 7.0971 | 7.0971 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040857 | 0.040857 | 0.040857 | 0.0 | 0.56 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.01 Other | | 0.1099 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146318 ave 146318 max 146318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146318 Ave neighs/atom = 1261.36 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 : 607452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607452 -3.0381566 -3.0381566 0.074138726 -0.0020801647 0.0033184407 0.2211779 -3.0381566 0 607500 -3.0381576 -3.0381576 0.042472422 -0.013138156 0.034045923 0.1065095 -3.0381576 0 607600 -3.0381576 -3.0381576 -0.031664106 -0.046651065 -0.069320154 0.020978901 -3.0381576 0 607700 -3.0381577 -3.0381577 -0.0058836128 0.017884976 0.0028371348 -0.038372949 -3.0381577 0 607800 -3.0381577 -3.0381577 0.00052564825 0.0021883495 0.0017252584 -0.0023366632 -3.0381577 0 607900 -3.0381577 -3.0381577 -0.00034084335 -0.00024198327 0.00065717343 -0.0014377202 -3.0381577 0 608000 -3.0381577 -3.0381577 8.7423667e-05 0.00013326495 4.5742353e-05 8.3263694e-05 -3.0381577 0 608100 -3.0381577 -3.0381577 -6.7030226e-06 -2.4138461e-07 -1.2686368e-05 -7.1813149e-06 -3.0381577 0 608159 -3.0381577 -3.0381577 1.7335013e-07 1.6432899e-07 1.0224594e-07 2.5347547e-07 -3.0381577 0 Loop time of 13.0537 on 1 procs for 707 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03815664265 -3.03815768003 -3.03815768003 Force two-norm initial, final = 0.000621235 6.27996e-09 Force max component initial, final = 0.000304102 1.26523e-09 Final line search alpha, max atom move = 0.5 6.32614e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.781 | 12.781 | 12.781 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07358 | 0.07358 | 0.07358 | 0.0 | 0.56 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.01 Other | | 0.1979 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146305 ave 146305 max 146305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146305 Ave neighs/atom = 1261.25 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 : 608159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608159 -3.0383531 -3.0383531 -0.7943893 0.24014423 -0.074632857 -2.5486793 -3.0383531 0 608200 -3.0383566 -3.0383566 0.039691709 0.0283084 0.076776698 0.013990029 -3.0383566 0 608300 -3.0383568 -3.0383568 -0.067833886 -0.088934507 -0.067724769 -0.046842381 -3.0383568 0 608400 -3.0383568 -3.0383568 1.3031067e-05 0.0001180281 -0.00044561382 0.00036667892 -3.0383568 0 608500 -3.0383568 -3.0383568 0.00012539146 5.6181746e-05 0.00012618036 0.00019381226 -3.0383568 0 608522 -3.0383568 -3.0383568 5.4971679e-08 -1.1344487e-07 -1.2696775e-06 1.5480374e-06 -3.0383568 0 Loop time of 6.7103 on 1 procs for 363 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03835310387 -3.03835684955 -3.03835684955 Force two-norm initial, final = 0.00366388 3.98379e-08 Force max component initial, final = 0.00350425 9.24664e-09 Final line search alpha, max atom move = 0.5 4.62332e-09 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5695 | 6.5695 | 6.5695 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037608 | 0.037608 | 0.037608 | 0.0 | 0.56 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.01 Other | | 0.1026 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146361 ave 146361 max 146361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146361 Ave neighs/atom = 1261.73 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 : 608522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608522 -3.0387607 -3.0387607 -1.6273942 0.49240022 -0.12583434 -5.2487484 -3.0387607 0 608600 -3.0387729 -3.0387729 0.30259073 0.39006043 0.28488198 0.23282978 -3.0387729 0 608700 -3.0387734 -3.0387734 -0.058207886 -0.010015703 -0.037138753 -0.1274692 -3.0387734 0 608800 -3.0387734 -3.0387734 0.0026950565 -0.0050570905 -0.022162217 0.035304477 -3.0387734 0 608900 -3.0387735 -3.0387735 -0.021951703 -0.029139479 -0.015537711 -0.021177919 -3.0387735 0 609000 -3.0387735 -3.0387735 0.0011445302 -0.0046335781 0.0031394697 0.0049276991 -3.0387735 0 609100 -3.0387735 -3.0387735 0.00019220096 0.0007966531 -0.0010532569 0.00083320669 -3.0387735 0 609200 -3.0387735 -3.0387735 4.7686405e-05 7.4959095e-05 -0.0001005122 0.00016861232 -3.0387735 0 609247 -3.0387735 -3.0387735 2.3626832e-06 -1.4174774e-05 4.1102195e-05 -1.9839372e-05 -3.0387735 0 Loop time of 13.4344 on 1 procs for 725 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 = -3.03876067967 -3.03877346981 -3.03877346981 Force two-norm initial, final = 0.00748446 7.49177e-08 Force max component initial, final = 0.00721618 5.65019e-08 Final line search alpha, max atom move = 0.5 2.82509e-08 Iterations, force evaluations = 725 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.148 | 13.148 | 13.148 | 0.0 | 97.87 Neigh | 0.0050828 | 0.0050828 | 0.0050828 | 0.0 | 0.04 Comm | 0.075625 | 0.075625 | 0.075625 | 0.0 | 0.56 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.01 Other | | 0.2041 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146560 ave 146560 max 146560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146560 Ave neighs/atom = 1263.45 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609247 -3.0393853 -3.0393853 -2.4487255 0.70651639 -0.18358843 -7.8691044 -3.0393853 0 609300 -3.039411 -3.039411 0.56286571 0.53852237 0.7456108 0.40446396 -3.039411 0 609400 -3.0394129 -3.0394129 0.067973263 -0.1423716 -0.06384788 0.41013927 -3.0394129 0 609500 -3.0394133 -3.0394133 -0.076015436 -0.036951276 -0.065504884 -0.12559015 -3.0394133 0 609600 -3.0394134 -3.0394134 0.0049334502 -0.028776432 0.03245152 0.011125263 -3.0394134 0 609700 -3.0394134 -3.0394134 0.0091489768 0.010673229 -0.01059864 0.027372342 -3.0394134 0 609800 -3.0394134 -3.0394134 0.00017603155 0.00011964409 0.00023261009 0.00017584047 -3.0394134 0 609900 -3.0394134 -3.0394134 5.5144056e-06 1.51049e-05 4.7841656e-06 -3.3458486e-06 -3.0394134 0 609952 -3.0394134 -3.0394134 5.149903e-07 1.0053739e-06 2.8536754e-07 2.5422944e-07 -3.0394134 0 Loop time of 12.9199 on 1 procs for 705 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03938526037 -3.03941339158 -3.03941339158 Force two-norm initial, final = 0.0112045 1.59578e-09 Force max component initial, final = 0.0108173 1.38173e-09 Final line search alpha, max atom move = 0.5 6.90864e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.644 | 12.644 | 12.644 | 0.0 | 97.87 Neigh | 0.005029 | 0.005029 | 0.005029 | 0.0 | 0.04 Comm | 0.07304 | 0.07304 | 0.07304 | 0.0 | 0.57 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.01 Other | | 0.1966 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146656 ave 146656 max 146656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146656 Ave neighs/atom = 1264.28 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609952 -3.040235 -3.040235 -3.2753339 0.87468942 -0.24285184 -10.457839 -3.040235 0 610000 -3.0402824 -3.0402824 -0.14734544 0.079036833 0.017671286 -0.53874445 -3.0402824 0 610100 -3.0402848 -3.0402848 -0.15705331 -0.14070604 -0.2520979 -0.078355997 -3.0402848 0 610200 -3.0402849 -3.0402849 0.0079604542 -0.075251237 -0.0083635489 0.10749615 -3.0402849 0 610300 -3.0402849 -3.0402849 0.0040763007 -0.0074230916 0.0014838119 0.018168182 -3.0402849 0 610400 -3.0402849 -3.0402849 -0.0021786564 8.884008e-05 -0.0042202321 -0.0024045772 -3.0402849 0 610500 -3.0402849 -3.0402849 -6.6206962e-05 -0.00090171756 -0.00084600688 0.0015491036 -3.0402849 0 610600 -3.0402849 -3.0402849 0.00029553444 0.0018030439 0.00067664533 -0.0015930859 -3.0402849 0 610700 -3.0402849 -3.0402849 0.0020055617 0.0024514299 0.0025987753 0.00096647988 -3.0402849 0 610800 -3.0402849 -3.0402849 3.6013619e-05 3.2455596e-05 -4.8602161e-06 8.0445476e-05 -3.0402849 0 610900 -3.0402849 -3.0402849 7.6567136e-05 0.00014449959 8.0635376e-05 4.566437e-06 -3.0402849 0 611000 -3.0402849 -3.0402849 -6.5565962e-06 4.2134453e-05 5.4977626e-06 -6.7302004e-05 -3.0402849 0 611007 -3.0402849 -3.0402849 -2.366878e-06 -8.3429869e-06 -1.3794555e-05 1.5036908e-05 -3.0402849 0 Loop time of 19.7413 on 1 procs for 1055 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 = -3.04023504945 -3.04028490244 -3.04028490244 Force two-norm initial, final = 0.014877 3.5863e-08 Force max component initial, final = 0.0143729 2.06662e-08 Final line search alpha, max atom move = 0.5 1.03331e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.324 | 19.324 | 19.324 | 0.0 | 97.88 Neigh | 0.004185 | 0.004185 | 0.004185 | 0.0 | 0.02 Comm | 0.11096 | 0.11096 | 0.11096 | 0.0 | 0.56 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.01 Other | | 0.301 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146716 ave 146716 max 146716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146716 Ave neighs/atom = 1264.79 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611007 -3.0413196 -3.0413196 -4.0991628 0.97152508 -0.28609298 -12.98292 -3.0413196 0 611100 -3.0413969 -3.0413969 0.097851883 0.41965975 -0.026948364 -0.099155733 -3.0413969 0 611200 -3.0413973 -3.0413973 0.16353599 0.24606211 0.10706184 0.13748402 -3.0413973 0 611300 -3.0413974 -3.0413974 -0.0028663631 -0.0039054927 0.0091879047 -0.013881501 -3.0413974 0 611400 -3.0413974 -3.0413974 -0.0078071542 -0.01354155 -0.019719619 0.0098397065 -3.0413974 0 611500 -3.0413974 -3.0413974 -0.00056351349 -0.0017940104 -0.0014084025 0.0015118725 -3.0413974 0 611600 -3.0413974 -3.0413974 0.00013225001 -0.00038321386 -0.00049468394 0.0012746478 -3.0413974 0 611700 -3.0413974 -3.0413974 0.00035046352 -0.00037605026 -0.00066546072 0.0020929015 -3.0413974 0 611800 -3.0413974 -3.0413974 0.00016402779 0.0004836806 -5.2278848e-05 6.0681616e-05 -3.0413974 0 611900 -3.0413974 -3.0413974 -4.0384043e-06 9.1206732e-06 -6.5461509e-06 -1.4689735e-05 -3.0413974 0 612000 -3.0413974 -3.0413974 -5.0195119e-07 -4.2754439e-07 -3.0694939e-07 -7.7135979e-07 -3.0413974 0 612068 -3.0413974 -3.0413974 3.6584843e-09 8.4614508e-09 1.8236797e-09 6.9032251e-10 -3.0413974 0 Loop time of 19.7809 on 1 procs for 1061 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 = -3.04131957166 -3.04139740077 -3.04139740077 Force two-norm initial, final = 0.0184545 1.54719e-10 Force max component initial, final = 0.0178384 4.23585e-11 Final line search alpha, max atom move = 0.5 2.11792e-11 Iterations, force evaluations = 1061 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.364 | 19.364 | 19.364 | 0.0 | 97.89 Neigh | 0.004195 | 0.004195 | 0.004195 | 0.0 | 0.02 Comm | 0.11067 | 0.11067 | 0.11067 | 0.0 | 0.56 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.01 Other | | 0.3004 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146746 ave 146746 max 146746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146746 Ave neighs/atom = 1265.05 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 : 612068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612068 -3.0426471 -3.0426471 -4.8979335 1.018308 -0.31729793 -15.39481 -3.0426471 0 612100 -3.0427518 -3.0427518 0.41246879 0.052644996 1.5407389 -0.3559775 -3.0427518 0 612200 -3.0427585 -3.0427585 0.077811251 0.0467964 0.01066991 0.17596744 -3.0427585 0 612300 -3.0427586 -3.0427586 0.008726283 -0.0023291307 0.015554139 0.01295384 -3.0427586 0 612400 -3.0427586 -3.0427586 0.0013865331 0.0014140662 0.0056824969 -0.0029369638 -3.0427586 0 612423 -3.0427586 -3.0427586 6.3480469e-07 -6.8776383e-06 1.6482639e-05 -7.7005871e-06 -3.0427586 0 Loop time of 6.66764 on 1 procs for 355 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 = -3.0426470599 -3.04275858243 -3.04275858243 Force two-norm initial, final = 0.0218714 6.11558e-07 Force max component initial, final = 0.021145 1.30692e-07 Final line search alpha, max atom move = 0.5 6.53459e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5233 | 6.5233 | 6.5233 | 0.0 | 97.84 Neigh | 0.0052202 | 0.0052202 | 0.0052202 | 0.0 | 0.08 Comm | 0.037523 | 0.037523 | 0.037523 | 0.0 | 0.56 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.01 Other | | 0.1011 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146814 ave 146814 max 146814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146814 Ave neighs/atom = 1265.64 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 : 612423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612423 -3.0442212 -3.0442212 -5.6917477 0.93483465 -0.33827846 -17.671799 -3.0442212 0 612500 -3.0443675 -3.0443675 0.28852669 -0.54464317 1.1746964 0.2355268 -3.0443675 0 612600 -3.0443706 -3.0443706 0.012601096 0.025511912 -0.088425683 0.10071706 -3.0443706 0 612700 -3.0443707 -3.0443707 -0.0012869755 -0.032806752 0.040395915 -0.01145009 -3.0443707 0 612800 -3.0443707 -3.0443707 -0.0086418986 -0.0038643994 0.03367941 -0.055740706 -3.0443707 0 612900 -3.0443707 -3.0443707 0.002869951 0.0084728169 -0.0001120545 0.00024909068 -3.0443707 0 613000 -3.0443707 -3.0443707 0.0015577707 0.004229982 0.0010232984 -0.00057996852 -3.0443707 0 613100 -3.0443707 -3.0443707 -0.00042746765 0.0013297946 -0.0005489309 -0.0020632666 -3.0443707 0 613200 -3.0443707 -3.0443707 -0.00025233203 -0.00011453648 0.00026395797 -0.00090641758 -3.0443707 0 613214 -3.0443707 -3.0443707 -3.5661281e-05 0.00013792916 -0.00030354822 5.8635215e-05 -3.0443707 0 Loop time of 14.5797 on 1 procs for 791 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 = -3.04422119235 -3.04437074682 -3.04437074682 Force two-norm initial, final = 0.0250883 5.18997e-07 Force max component initial, final = 0.0242625 4.16583e-07 Final line search alpha, max atom move = 0.5 2.08292e-07 Iterations, force evaluations = 791 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.267 | 14.267 | 14.267 | 0.0 | 97.86 Neigh | 0.0086472 | 0.0086472 | 0.0086472 | 0.0 | 0.06 Comm | 0.082148 | 0.082148 | 0.082148 | 0.0 | 0.56 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.01 Other | | 0.2203 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146770 ave 146770 max 146770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146770 Ave neighs/atom = 1265.26 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 : 613214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613214 -3.0460344 -3.0460344 -6.397725 0.73743662 -0.30172647 -19.628885 -3.0460344 0 613300 -3.0462218 -3.0462218 0.98846001 0.87049214 1.2347682 0.86011969 -3.0462218 0 613400 -3.0462228 -3.0462228 0.06804243 0.039215331 0.15446031 0.010451648 -3.0462228 0 613500 -3.0462229 -3.0462229 0.0051964258 0.0054600383 0.027479661 -0.017350422 -3.0462229 0 613545 -3.0462229 -3.0462229 -0.00057807139 -0.00014340656 -0.00066232161 -0.00092848599 -3.0462229 0 Loop time of 6.28331 on 1 procs for 331 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04603439891 -3.04622285881 -3.04622285881 Force two-norm initial, final = 0.0278525 1.7374e-06 Force max component initial, final = 0.0269369 1.2742e-06 Final line search alpha, max atom move = 1 1.2742e-06 Iterations, force evaluations = 331 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1418 | 6.1418 | 6.1418 | 0.0 | 97.75 Neigh | 0.011003 | 0.011003 | 0.011003 | 0.0 | 0.18 Comm | 0.035354 | 0.035354 | 0.035354 | 0.0 | 0.56 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01 Other | | 0.09467 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146875 ave 146875 max 146875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146875 Ave neighs/atom = 1266.16 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 : 613545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613545 -3.0480554 -3.0480554 -6.9528936 0.39539521 -0.19355131 -21.060525 -3.0480554 0 613600 -3.0482646 -3.0482646 0.57592427 1.0720192 0.35777881 0.29797479 -3.0482646 0 613700 -3.048272 -3.048272 0.33775926 0.21746707 0.13769639 0.65811432 -3.048272 0 613800 -3.0482743 -3.0482743 0.35324659 0.4371816 0.22944358 0.39311458 -3.0482743 0 613900 -3.0482761 -3.0482761 -0.041046874 -0.06480644 -0.0016473873 -0.056686796 -3.0482761 0 614000 -3.0482769 -3.0482769 0.0025423764 -0.008129099 0.0097506836 0.0060055445 -3.0482769 0 614100 -3.0482769 -3.0482769 0.00030573152 -0.00081478818 0.0011571705 0.00057481225 -3.0482769 0 614200 -3.0482769 -3.0482769 5.8749639e-05 -0.00011834769 0.00023320327 6.1393331e-05 -3.0482769 0 614300 -3.0482769 -3.0482769 -1.2720371e-05 4.8403461e-05 -4.1625888e-05 -4.4938686e-05 -3.0482769 0 614400 -3.0482769 -3.0482769 4.5765156e-06 -2.893082e-06 1.5185249e-05 1.4373802e-06 -3.0482769 0 614500 -3.0482769 -3.0482769 5.4337202e-08 -2.8200442e-06 1.9177768e-06 1.065279e-06 -3.0482769 0 614600 -3.0482769 -3.0482769 -3.4150468e-08 -4.9599686e-07 -2.1847486e-06 2.5782941e-06 -3.0482769 0 614700 -3.0482769 -3.0482769 -1.1604685e-06 -1.7546126e-06 -8.6002331e-07 -8.6676972e-07 -3.0482769 0 614800 -3.0482769 -3.0482769 -3.0640839e-07 -2.1947679e-08 -4.502057e-07 -4.4707179e-07 -3.0482769 0 614900 -3.0482769 -3.0482769 6.7831591e-09 1.1511398e-07 6.7592544e-10 -9.5440433e-08 -3.0482769 0 614958 -3.0482769 -3.0482769 -6.5192313e-11 -1.30403e-09 -2.7969268e-11 1.1364223e-09 -3.0482769 0 Loop time of 26.226 on 1 procs for 1413 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0480553841 -3.04827692758 -3.04827692758 Force two-norm initial, final = 0.0298758 7.38942e-12 Force max component initial, final = 0.0288865 1.78744e-12 Final line search alpha, max atom move = 0.5 8.93719e-13 Iterations, force evaluations = 1413 2819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.67 | 25.67 | 25.67 | 0.0 | 97.88 Neigh | 0.0085144 | 0.0085144 | 0.0085144 | 0.0 | 0.03 Comm | 0.14698 | 0.14698 | 0.14698 | 0.0 | 0.56 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.01 Other | | 0.3985 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146958 ave 146958 max 146958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146958 Ave neighs/atom = 1266.88 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 : 614958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614958 -3.0502114 -3.0502114 -7.242109 -0.12773489 0.01527283 -21.613865 -3.0502114 0 615000 -3.0504414 -3.0504414 -0.19194749 -0.39137288 2.3749456 -2.5594152 -3.0504414 0 615100 -3.0504492 -3.0504492 0.18022258 0.2944452 0.21591211 0.030310418 -3.0504492 0 615200 -3.0504494 -3.0504494 0.059506698 0.091359679 0.10755627 -0.020395856 -3.0504494 0 615300 -3.0504494 -3.0504494 0.0097021893 0.015441415 0.024596907 -0.010931754 -3.0504494 0 615400 -3.0504494 -3.0504494 7.2530707e-05 -0.0014158038 0.0014319388 0.00020145717 -3.0504494 0 615473 -3.0504494 -3.0504494 6.6858867e-05 5.9277474e-05 5.8235039e-05 8.3064088e-05 -3.0504494 0 Loop time of 9.70136 on 1 procs for 515 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 = -3.05021138936 -3.05044943649 -3.05044943649 Force two-norm initial, final = 0.0306675 1.88816e-07 Force max component initial, final = 0.0296292 1.13875e-07 Final line search alpha, max atom move = 1 1.13875e-07 Iterations, force evaluations = 515 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4868 | 9.4868 | 9.4868 | 0.0 | 97.79 Neigh | 0.012285 | 0.012285 | 0.012285 | 0.0 | 0.13 Comm | 0.054376 | 0.054376 | 0.054376 | 0.0 | 0.56 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.01 Other | | 0.1471 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147158 ave 147158 max 147158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147158 Ave neighs/atom = 1268.6 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 : 615473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615473 -3.0523659 -3.0523659 -7.108515 -0.87093735 0.37659675 -20.831204 -3.0523659 0 615500 -3.0525724 -3.0525724 0.011802676 0.30879353 -0.15185125 -0.12153425 -3.0525724 0 615600 -3.052589 -3.052589 0.11435883 0.014733483 0.22699269 0.1013503 -3.052589 0 615700 -3.05259 -3.05259 0.097186644 0.16534386 0.10671669 0.019499384 -3.05259 0 615800 -3.0525902 -3.0525902 0.021148983 0.033833435 0.05599402 -0.026380507 -3.0525902 0 615900 -3.0525904 -3.0525904 0.056747149 0.058454028 0.072433735 0.039353685 -3.0525904 0 616000 -3.0525904 -3.0525904 0.0056634471 0.0036207747 0.010525992 0.0028435748 -3.0525904 0 616100 -3.0525904 -3.0525904 0.0009765133 0.0005887098 0.0018051695 0.00053566064 -3.0525904 0 616179 -3.0525904 -3.0525904 -1.1957304e-06 -3.3105175e-06 2.559988e-06 -2.8366616e-06 -3.0525904 0 Loop time of 13.0254 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05236589934 -3.05259036321 -3.05259036321 Force two-norm initial, final = 0.029599 1.97599e-07 Force max component initial, final = 0.0285406 4.98564e-08 Final line search alpha, max atom move = 0.5 2.49282e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.739 | 12.739 | 12.739 | 0.0 | 97.80 Neigh | 0.014802 | 0.014802 | 0.014802 | 0.0 | 0.11 Comm | 0.073693 | 0.073693 | 0.073693 | 0.0 | 0.57 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.01 Other | | 0.1967 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 616179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616179 -3.0543028 -3.0543028 -6.2819487 -1.7289056 0.97971213 -18.096653 -3.0543028 0 616200 -3.0544519 -3.0544519 0.69859584 0.45900962 0.87916021 0.75761768 -3.0544519 0 616300 -3.0544744 -3.0544744 -0.22108883 0.31368456 -0.62185102 -0.35510003 -3.0544744 0 616400 -3.054475 -3.054475 0.0085972797 0.15962713 -0.084157886 -0.049677402 -3.054475 0 616500 -3.0544752 -3.0544752 0.026402479 0.042769595 0.013542068 0.022895773 -3.0544752 0 616600 -3.0544752 -3.0544752 -0.038680823 -0.055151746 -0.011537055 -0.049353669 -3.0544752 0 616700 -3.0544752 -3.0544752 0.0011524322 0.0038824896 -0.00040408279 -2.1110186e-05 -3.0544752 0 616800 -3.0544752 -3.0544752 -0.0034786589 0.0013835258 -0.0084834475 -0.0033360551 -3.0544752 0 616900 -3.0544752 -3.0544752 0.00037499058 0.00048486684 0.00067370505 -3.3600162e-05 -3.0544752 0 617000 -3.0544752 -3.0544752 2.1025783e-05 3.6245173e-05 2.4912697e-05 1.9194781e-06 -3.0544752 0 617100 -3.0544752 -3.0544752 1.7922715e-07 1.4426361e-07 1.8899894e-07 2.044189e-07 -3.0544752 0 617200 -3.0544752 -3.0544752 2.3088571e-08 1.6401415e-08 1.5539183e-08 3.7325115e-08 -3.0544752 0 617236 -3.0544752 -3.0544752 -3.474704e-10 -2.7352628e-09 1.9386985e-09 -2.458469e-10 -3.0544752 0 Loop time of 20.112 on 1 procs for 1057 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 = -3.05430275127 -3.05447521103 -3.05447521103 Force two-norm initial, final = 0.0258563 1.59156e-11 Force max component initial, final = 0.0247811 3.90997e-12 Final line search alpha, max atom move = 0.5 1.95498e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.688 | 19.688 | 19.688 | 0.0 | 97.89 Neigh | 0.0058782 | 0.0058782 | 0.0058782 | 0.0 | 0.03 Comm | 0.1122 | 0.1122 | 0.1122 | 0.0 | 0.56 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.01 Other | | 0.304 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 617236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617236 -3.055747 -3.055747 -4.644341 -2.6382663 1.7992301 -13.093987 -3.055747 0 617300 -3.055836 -3.055836 -1.5008555 -1.3376212 -2.476176 -0.68876935 -3.055836 0 617400 -3.0558414 -3.0558414 -0.0054996074 0.11059171 -0.11789126 -0.009199273 -3.0558414 0 617500 -3.0558417 -3.0558417 0.030242547 0.11477458 -0.008663401 -0.015383538 -3.0558417 0 617600 -3.0558418 -3.0558418 -0.015792215 -0.0048434125 -0.059502491 0.016969259 -3.0558418 0 617700 -3.0558418 -3.0558418 -0.0023182656 0.01216546 -0.035979006 0.01685875 -3.0558418 0 617800 -3.0558418 -3.0558418 -0.00038561707 -0.00085510653 -0.0014736845 0.0011719398 -3.0558418 0 617900 -3.0558418 -3.0558418 -6.9284743e-05 -0.0001693041 -3.6425069e-05 -2.125063e-06 -3.0558418 0 617943 -3.0558418 -3.0558418 2.2237547e-07 5.1715958e-07 -3.5254536e-07 5.0251219e-07 -3.0558418 0 Loop time of 13.2388 on 1 procs for 707 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05574695743 -3.05584184443 -3.05584184443 Force two-norm initial, final = 0.0191567 2.53549e-08 Force max component initial, final = 0.0179227 5.47727e-09 Final line search alpha, max atom move = 0.5 2.73864e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.954 | 12.954 | 12.954 | 0.0 | 97.85 Neigh | 0.0092926 | 0.0092926 | 0.0092926 | 0.0 | 0.07 Comm | 0.074466 | 0.074466 | 0.074466 | 0.0 | 0.56 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.01 Other | | 0.2002 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147166 ave 147166 max 147166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147166 Ave neighs/atom = 1268.67 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 : 617943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617943 -3.0564572 -3.0564572 -2.2768489 -3.4082432 2.746817 -6.1691207 -3.0564572 0 618000 -3.0564862 -3.0564862 -0.023825601 -0.1428227 0.0069553715 0.064390532 -3.0564862 0 618100 -3.0564866 -3.0564866 0.048773786 -0.082943717 0.24144466 -0.01217959 -3.0564866 0 618200 -3.0564867 -3.0564867 -0.0043486533 -0.0036305927 -0.0041571758 -0.0052581913 -3.0564867 0 618300 -3.0564867 -3.0564867 -0.0013931115 -0.003251492 -0.00076505435 -0.00016278829 -3.0564867 0 618400 -3.0564867 -3.0564867 -5.0358594e-05 -0.00025425911 -5.5417951e-05 0.00015860128 -3.0564867 0 618500 -3.0564867 -3.0564867 -1.950093e-05 -3.2917933e-07 -2.1538373e-05 -3.6635238e-05 -3.0564867 0 618600 -3.0564867 -3.0564867 2.1774769e-05 1.9457089e-05 1.9351345e-05 2.6515872e-05 -3.0564867 0 618655 -3.0564867 -3.0564867 1.076373e-06 2.6196911e-06 1.442741e-06 -8.33313e-07 -3.0564867 0 Loop time of 13.2557 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 = -3.05645724333 -3.05648670514 -3.05648670514 Force two-norm initial, final = 0.0107506 4.37149e-09 Force max component initial, final = 0.00844156 3.5845e-09 Final line search alpha, max atom move = 0.5 1.79225e-09 Iterations, force evaluations = 712 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.971 | 12.971 | 12.971 | 0.0 | 97.85 Neigh | 0.0092123 | 0.0092123 | 0.0092123 | 0.0 | 0.07 Comm | 0.074032 | 0.074032 | 0.074032 | 0.0 | 0.56 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.01 Other | | 0.2 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147286 ave 147286 max 147286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147286 Ave neighs/atom = 1269.71 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 : 618655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618655 -3.0563587 -3.0563587 0.39165428 -3.8588436 3.5973876 1.4364188 -3.0563587 0 618700 -3.0563685 -3.0563685 -0.027788412 0.0070627584 -0.04841187 -0.042016125 -3.0563685 0 618800 -3.056369 -3.056369 -0.010550857 -0.014578831 -0.09285548 0.075781741 -3.056369 0 618900 -3.056369 -3.056369 0.00085890183 -0.0010042615 0.00095385803 0.002627109 -3.056369 0 619000 -3.056369 -3.056369 0.00027953416 0.00032757504 -4.082886e-05 0.00055185632 -3.056369 0 619010 -3.056369 -3.056369 -7.7668939e-08 2.1082707e-06 -3.425311e-06 1.0840335e-06 -3.056369 0 Loop time of 6.64164 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05635866024 -3.05636901776 -3.05636901776 Force two-norm initial, final = 0.00768156 3.09054e-07 Force max component initial, final = 0.00527952 7.68516e-08 Final line search alpha, max atom move = 0.5 3.84258e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5052 | 6.5052 | 6.5052 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036513 | 0.036513 | 0.036513 | 0.0 | 0.55 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.01 Other | | 0.09936 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147338 ave 147338 max 147338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147338 Ave neighs/atom = 1270.16 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 : 619010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619010 -3.0555957 -3.0555957 2.7150496 -3.9699893 4.1389451 7.9761931 -3.0555957 0 619100 -3.0556286 -3.0556286 0.14701808 -0.3174422 0.29084169 0.46765474 -3.0556286 0 619200 -3.0556296 -3.0556296 0.044088532 -0.023024408 0.06235646 0.092933543 -3.0556296 0 619300 -3.0556297 -3.0556297 0.029482446 -0.071528277 0.075160476 0.08481514 -3.0556297 0 619400 -3.0556298 -3.0556298 -0.04474341 -0.02088984 -0.040050147 -0.073290245 -3.0556298 0 619500 -3.0556298 -3.0556298 0.0001556472 0.00036095433 0.00049650493 -0.00039051768 -3.0556298 0 619600 -3.0556298 -3.0556298 8.6994921e-05 -1.0159356e-05 -0.00020995478 0.0004810989 -3.0556298 0 619700 -3.0556298 -3.0556298 -2.153312e-05 -2.7950665e-05 -2.7868024e-05 -8.7806697e-06 -3.0556298 0 619714 -3.0556298 -3.0556298 -3.5232659e-07 -2.4569905e-06 -1.765269e-06 3.1652798e-06 -3.0556298 0 Loop time of 13.051 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05559573057 -3.05562977278 -3.05562977278 Force two-norm initial, final = 0.0138435 6.93724e-09 Force max component initial, final = 0.010913 4.33049e-09 Final line search alpha, max atom move = 0.5 2.16525e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.774 | 12.774 | 12.774 | 0.0 | 97.88 Neigh | 0.0055358 | 0.0055358 | 0.0055358 | 0.0 | 0.04 Comm | 0.073132 | 0.073132 | 0.073132 | 0.0 | 0.56 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.01 Other | | 0.1972 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147350 ave 147350 max 147350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147350 Ave neighs/atom = 1270.26 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 : 619714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619714 -3.0544417 -3.0544417 4.2531104 -3.7671256 4.2627676 12.263689 -3.0544417 0 619800 -3.0545087 -3.0545087 0.49257765 0.025904396 -0.0096338438 1.4614624 -3.0545087 0 619900 -3.0545093 -3.0545093 7.600728e-05 -0.023830057 0.0065198874 0.017538191 -3.0545093 0 620000 -3.0545094 -3.0545094 -0.011466123 -0.011749748 -0.0015657147 -0.021082907 -3.0545094 0 620100 -3.0545094 -3.0545094 0.0028375172 0.00078988274 0.0023058719 0.005416797 -3.0545094 0 620200 -3.0545094 -3.0545094 1.8254305e-05 1.2014179e-05 1.560262e-05 2.7146116e-05 -3.0545094 0 620300 -3.0545094 -3.0545094 1.8363753e-06 1.112021e-06 1.8816849e-06 2.5154201e-06 -3.0545094 0 620400 -3.0545094 -3.0545094 2.186671e-09 2.114779e-09 9.032195e-10 3.5420146e-09 -3.0545094 0 620402 -3.0545094 -3.0545094 -4.1722789e-09 -5.5507489e-09 -8.7722005e-09 1.8061126e-09 -3.0545094 0 Loop time of 12.6926 on 1 procs for 688 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 = -3.05444170367 -3.054509353 -3.054509353 Force two-norm initial, final = 0.0190985 1.52525e-11 Force max component initial, final = 0.0167817 1.20054e-11 Final line search alpha, max atom move = 0.5 6.00271e-12 Iterations, force evaluations = 688 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.414 | 12.414 | 12.414 | 0.0 | 97.81 Neigh | 0.013983 | 0.013983 | 0.013983 | 0.0 | 0.11 Comm | 0.071474 | 0.071474 | 0.071474 | 0.0 | 0.56 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.01 Other | | 0.1918 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620402 -3.0531587 -3.0531587 4.8797633 -3.3951826 4.0022478 14.032225 -3.0531587 0 620500 -3.0532404 -3.0532404 0.071641136 -0.12647451 0.40658684 -0.065188926 -3.0532404 0 620600 -3.0532423 -3.0532423 -0.20691039 -0.14155808 -0.2404302 -0.23874288 -3.0532423 0 620700 -3.0532431 -3.0532431 -0.12565441 -0.071531685 -0.19307296 -0.11235858 -3.0532431 0 620800 -3.0532435 -3.0532435 -0.018883524 -0.12825041 0.030619255 0.040980583 -3.0532435 0 620900 -3.0532436 -3.0532436 -0.0030064985 0.045559868 0.0013631317 -0.055942496 -3.0532436 0 621000 -3.0532436 -3.0532436 0.0030513739 -0.0059201198 -0.02221008 0.037284322 -3.0532436 0 621100 -3.0532436 -3.0532436 0.0024391206 -0.0019902845 0.0089496107 0.00035803568 -3.0532436 0 621200 -3.0532436 -3.0532436 -0.0013819551 -0.0014370201 -0.0013456596 -0.0013631856 -3.0532436 0 621300 -3.0532436 -3.0532436 -0.00017076519 -7.0484609e-05 -8.0248763e-05 -0.00036156219 -3.0532436 0 621400 -3.0532436 -3.0532436 -2.9612632e-07 5.1494594e-07 2.9119214e-07 -1.694517e-06 -3.0532436 0 621459 -3.0532436 -3.0532436 -1.5838294e-11 2.8232486e-08 -2.8584995e-08 3.049942e-10 -3.0532436 0 Loop time of 19.8771 on 1 procs for 1057 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 = -3.05315870583 -3.0532436357 -3.0532436357 Force two-norm initial, final = 0.0211933 1.2804e-10 Force max component initial, final = 0.0192066 3.91333e-11 Final line search alpha, max atom move = 0.5 1.95667e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.458 | 19.458 | 19.458 | 0.0 | 97.89 Neigh | 0.0085557 | 0.0085557 | 0.0085557 | 0.0 | 0.04 Comm | 0.1104 | 0.1104 | 0.1104 | 0.0 | 0.56 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.01 Other | | 0.2987 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147142 ave 147142 max 147142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147142 Ave neighs/atom = 1268.47 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 : 621459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621459 -3.0519271 -3.0519271 4.8217758 -2.8977309 3.5063838 13.856674 -3.0519271 0 621500 -3.0520027 -3.0520027 -0.30919817 0.0171859 -1.2850326 0.34025215 -3.0520027 0 621600 -3.0520079 -3.0520079 -0.089441391 0.1978515 -0.23085811 -0.23531756 -3.0520079 0 621700 -3.0520086 -3.0520086 0.094659838 0.10863581 0.075070048 0.10027366 -3.0520086 0 621800 -3.0520086 -3.0520086 -0.019301062 -0.055643121 -0.0084730693 0.0062130049 -3.0520086 0 621900 -3.0520086 -3.0520086 0.029426066 0.032519885 -0.010614628 0.066372941 -3.0520086 0 622000 -3.0520086 -3.0520086 -0.011503956 -0.010161164 -0.016948096 -0.0074026074 -3.0520086 0 622100 -3.0520086 -3.0520086 0.00043806498 0.0027034049 -0.0014408728 5.1662814e-05 -3.0520086 0 622169 -3.0520086 -3.0520086 6.5592043e-07 -8.7535292e-06 2.9411951e-06 7.7800954e-06 -3.0520086 0 Loop time of 13.2443 on 1 procs for 710 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 = -3.05192713789 -3.05200859683 -3.05200859683 Force two-norm initial, final = 0.020644 3.97101e-07 Force max component initial, final = 0.0189718 8.69703e-08 Final line search alpha, max atom move = 0.5 4.34852e-08 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.961 | 12.961 | 12.961 | 0.0 | 97.86 Neigh | 0.0084798 | 0.0084798 | 0.0084798 | 0.0 | 0.06 Comm | 0.074119 | 0.074119 | 0.074119 | 0.0 | 0.56 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.01 Other | | 0.1994 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147134 ave 147134 max 147134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147134 Ave neighs/atom = 1268.4 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 : 622169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622169 -3.0508504 -3.0508504 4.2681616 -2.3838965 2.8852765 12.303105 -3.0508504 0 622200 -3.0509098 -3.0509098 1.1882999 1.1294034 2.2284437 0.20705263 -3.0509098 0 622300 -3.0509146 -3.0509146 0.21319778 0.41989641 -0.14283523 0.36253217 -3.0509146 0 622400 -3.050915 -3.050915 0.005239963 -0.02667109 0.031550661 0.010840318 -3.050915 0 622500 -3.050915 -3.050915 -0.025480294 -0.01201798 -0.09101605 0.026593149 -3.050915 0 622600 -3.050915 -3.050915 0.024398778 0.030094021 0.018406901 0.024695413 -3.050915 0 622700 -3.0509151 -3.0509151 0.0018648115 0.0018692341 0.002716754 0.0010084464 -3.0509151 0 622800 -3.0509151 -3.0509151 1.8092656e-05 2.513585e-05 2.2173632e-05 6.9684862e-06 -3.0509151 0 622876 -3.0509151 -3.0509151 2.7816361e-07 4.220021e-07 1.0575498e-07 3.0673375e-07 -3.0509151 0 Loop time of 13.2554 on 1 procs for 707 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 = -3.05085042614 -3.05091505043 -3.05091505043 Force two-norm initial, final = 0.0182144 1.22283e-08 Force max component initial, final = 0.0168497 2.98844e-09 Final line search alpha, max atom move = 0.5 1.49422e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.97 | 12.97 | 12.97 | 0.0 | 97.85 Neigh | 0.0093451 | 0.0093451 | 0.0093451 | 0.0 | 0.07 Comm | 0.074633 | 0.074633 | 0.074633 | 0.0 | 0.56 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.01 Other | | 0.2 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147338 ave 147338 max 147338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147338 Ave neighs/atom = 1270.16 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 : 622876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622876 -3.0499824 -3.0499824 3.4765048 -1.8383708 2.2285517 10.039333 -3.0499824 0 622900 -3.0500226 -3.0500226 0.83766768 2.3557926 -0.059028029 0.21623849 -3.0500226 0 623000 -3.0500255 -3.0500255 0.047067417 0.084750299 0.07121099 -0.01475904 -3.0500255 0 623100 -3.0500258 -3.0500258 -0.048708808 -0.10932868 -0.040537348 0.0037396043 -3.0500258 0 623200 -3.0500258 -3.0500258 0.0011472587 0.0060142124 0.0069213451 -0.0094937815 -3.0500258 0 623300 -3.0500258 -3.0500258 -0.00024525391 0.00020799913 -0.000830875 -0.00011288586 -3.0500258 0 623400 -3.0500258 -3.0500258 -2.7568094e-05 -3.3340061e-05 4.0392535e-05 -8.9756757e-05 -3.0500258 0 623500 -3.0500258 -3.0500258 3.5924468e-06 9.8235496e-07 5.2691029e-06 4.5258825e-06 -3.0500258 0 623600 -3.0500258 -3.0500258 2.4868682e-08 -8.4181499e-09 8.9541823e-08 -6.5176256e-09 -3.0500258 0 623700 -3.0500258 -3.0500258 -6.2052642e-09 2.4114632e-09 -4.9666362e-09 -1.6060619e-08 -3.0500258 0 623800 -3.0500258 -3.0500258 -2.3072476e-09 -1.768071e-09 -2.574783e-09 -2.5788889e-09 -3.0500258 0 623882 -3.0500258 -3.0500258 -6.1231101e-10 -9.1084728e-10 -2.19352e-10 -7.0673376e-10 -3.0500258 0 Loop time of 18.7104 on 1 procs for 1006 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 = -3.04998235795 -3.05002583986 -3.05002583986 Force two-norm initial, final = 0.0148023 1.68354e-12 Force max component initial, final = 0.013753 1.24813e-12 Final line search alpha, max atom move = 1 1.24813e-12 Iterations, force evaluations = 1006 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.312 | 18.312 | 18.312 | 0.0 | 97.87 Neigh | 0.0093088 | 0.0093088 | 0.0093088 | 0.0 | 0.05 Comm | 0.1046 | 0.1046 | 0.1046 | 0.0 | 0.56 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.01 Other | | 0.2831 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147290 ave 147290 max 147290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147290 Ave neighs/atom = 1269.74 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 : 623882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623882 -3.049349 -3.049349 2.5556315 -1.3076708 1.5857347 7.3888307 -3.049349 0 623900 -3.0493704 -3.0493704 0.027502912 0.18802742 0.072812977 -0.17833166 -3.0493704 0 624000 -3.0493726 -3.0493726 0.049753547 0.0080797788 -0.0035054361 0.1446863 -3.0493726 0 624100 -3.0493729 -3.0493729 -0.060276664 -0.045456355 -0.04061881 -0.094754826 -3.0493729 0 624200 -3.0493731 -3.0493731 -0.016253937 -0.090762027 -0.028436192 0.070436409 -3.0493731 0 624300 -3.0493731 -3.0493731 -0.0053602246 0.0066631075 -0.011225007 -0.011518775 -3.0493731 0 624398 -3.0493731 -3.0493731 -0.0003322091 0.00045938624 -0.0014167595 -3.9254042e-05 -3.0493731 0 Loop time of 9.76729 on 1 procs for 516 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 = -3.0493489726 -3.04937312585 -3.04937312585 Force two-norm initial, final = 0.0108731 2.0485e-06 Force max component initial, final = 0.0101243 1.94156e-06 Final line search alpha, max atom move = 1 1.94156e-06 Iterations, force evaluations = 516 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.554 | 9.554 | 9.554 | 0.0 | 97.82 Neigh | 0.009233 | 0.009233 | 0.009233 | 0.0 | 0.09 Comm | 0.054713 | 0.054713 | 0.054713 | 0.0 | 0.56 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.01 Other | | 0.1486 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147395 ave 147395 max 147395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147395 Ave neighs/atom = 1270.65 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 : 624398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624398 -3.048962 -3.048962 1.5620461 -0.77487095 0.95012559 4.5108836 -3.048962 0 624400 -3.0489626 -3.0489626 0.25718259 0.85210314 0.51952342 -0.60007881 -3.0489626 0 624500 -3.0489717 -3.0489717 0.11566024 0.11625456 0.099914401 0.13081175 -3.0489717 0 624600 -3.0489718 -3.0489718 -0.033086493 -0.027418405 -0.022745651 -0.049095423 -3.0489718 0 624700 -3.0489719 -3.0489719 0.068815951 0.048043539 0.064650405 0.093753909 -3.0489719 0 624800 -3.0489719 -3.0489719 -7.6464213e-05 8.1286711e-05 -0.00059435378 0.00028367443 -3.0489719 0 624843 -3.0489719 -3.0489719 1.8752071e-05 -5.2597538e-06 2.8336986e-05 3.3178982e-05 -3.0489719 0 Loop time of 8.42368 on 1 procs for 445 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 = -3.04896200346 -3.04897187424 -3.04897187424 Force two-norm initial, final = 0.00664619 1.9628e-07 Force max component initial, final = 0.00618194 4.54698e-08 Final line search alpha, max atom move = 0.5 2.27349e-08 Iterations, force evaluations = 445 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.249 | 8.249 | 8.249 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046777 | 0.046777 | 0.046777 | 0.0 | 0.56 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.01 Other | | 0.1272 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147318 ave 147318 max 147318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147318 Ave neighs/atom = 1269.98 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 : 624843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624843 -3.0488258 -3.0488258 0.56569642 -0.26405834 0.33794103 1.6232066 -3.0488258 0 624900 -3.048828 -3.048828 -0.0092238343 0.014946776 -0.0039068909 -0.038711388 -3.048828 0 625000 -3.0488281 -3.0488281 0.021322594 0.10026129 0.039077543 -0.075371046 -3.0488281 0 625100 -3.0488281 -3.0488281 0.00038123163 0.00096385345 0.00048568031 -0.00030583888 -3.0488281 0 625198 -3.0488281 -3.0488281 1.3244196e-09 6.1885326e-06 -4.5697876e-06 -1.6147717e-06 -3.0488281 0 Loop time of 6.63444 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04882583381 -3.04882811449 -3.04882811449 Force two-norm initial, final = 0.00245112 6.53821e-08 Force max component initial, final = 0.00222476 1.39979e-08 Final line search alpha, max atom move = 0.5 6.99895e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4962 | 6.4962 | 6.4962 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037095 | 0.037095 | 0.037095 | 0.0 | 0.56 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.01 Other | | 0.1007 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147286 ave 147286 max 147286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147286 Ave neighs/atom = 1269.71 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 : 625198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625198 -3.0489418 -3.0489418 -0.42611077 0.23154888 -0.25072132 -1.2591599 -3.0489418 0 625200 -3.0489419 -3.0489419 -0.27714841 -0.61347779 -0.38442681 0.16645937 -3.0489419 0 625300 -3.0489436 -3.0489436 0.0048342725 0.01899721 -0.051849219 0.047354827 -3.0489436 0 625400 -3.0489436 -3.0489436 -0.013953955 -0.02454136 -0.007211791 -0.010108713 -3.0489436 0 625500 -3.0489436 -3.0489436 -0.003442552 -0.0052517182 -0.0016397205 -0.0034362173 -3.0489436 0 625600 -3.0489436 -3.0489436 0.00021158126 -0.00041631735 0.0010199863 3.1074799e-05 -3.0489436 0 625700 -3.0489436 -3.0489436 1.5922426e-05 3.4755268e-05 4.2253313e-05 -2.9241302e-05 -3.0489436 0 625800 -3.0489436 -3.0489436 7.3737465e-06 2.177652e-05 5.3037941e-06 -4.9590747e-06 -3.0489436 0 625900 -3.0489436 -3.0489436 9.5273534e-07 9.1484849e-07 1.0278278e-06 9.1552974e-07 -3.0489436 0 625904 -3.0489436 -3.0489436 -7.5696102e-10 -5.7963216e-08 8.6802375e-08 -3.1110042e-08 -3.0489436 0 Loop time of 13.0886 on 1 procs for 706 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 = -3.04894179229 -3.04894362766 -3.04894362766 Force two-norm initial, final = 0.00193618 1.34876e-09 Force max component initial, final = 0.00172586 2.51027e-10 Final line search alpha, max atom move = 0.5 1.25513e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.816 | 12.816 | 12.816 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073201 | 0.073201 | 0.073201 | 0.0 | 0.56 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.01 Other | | 0.1982 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147323 ave 147323 max 147323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147323 Ave neighs/atom = 1270.03 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 : 625904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625904 -3.0493087 -3.0493087 -1.3766642 0.70837439 -0.82380894 -4.014558 -3.0493087 0 626000 -3.049317 -3.049317 0.082246363 0.078503617 0.085806032 0.082429441 -3.049317 0 626100 -3.0493171 -3.0493171 -0.0042124717 0.059728122 -0.027217804 -0.045147733 -3.0493171 0 626200 -3.0493171 -3.0493171 -0.0013403621 5.9916788e-05 -0.0033496847 -0.00073131848 -3.0493171 0 626264 -3.0493171 -3.0493171 5.7777585e-07 1.2014786e-06 -0.00011741253 0.00011794438 -3.0493171 0 Loop time of 6.67614 on 1 procs for 360 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 = -3.04930868419 -3.0493170797 -3.0493170797 Force two-norm initial, final = 0.00591433 2.42784e-07 Force max component initial, final = 0.00550237 1.61656e-07 Final line search alpha, max atom move = 0.5 8.08282e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5371 | 6.5371 | 6.5371 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037383 | 0.037383 | 0.037383 | 0.0 | 0.56 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.01 Other | | 0.1011 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147330 ave 147330 max 147330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147330 Ave neighs/atom = 1270.09 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 : 626264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626264 -3.0499219 -3.0499219 -2.2583329 1.1887401 -1.386677 -6.5770619 -3.0499219 0 626300 -3.049942 -3.049942 0.015378815 0.098972361 0.010982575 -0.063818492 -3.049942 0 626400 -3.0499431 -3.0499431 0.037725041 0.042377324 0.038020623 0.032777176 -3.0499431 0 626500 -3.0499431 -3.0499431 0.016438715 0.0055772895 0.008361014 0.035377842 -3.0499431 0 626600 -3.0499431 -3.0499431 -0.00018716281 -0.00026468137 -0.002669095 0.0023722879 -3.0499431 0 626620 -3.0499431 -3.0499431 1.4641701e-07 2.8434267e-05 -2.5144114e-05 -2.8509014e-06 -3.0499431 0 Loop time of 6.64999 on 1 procs for 356 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 = -3.04992191868 -3.0499431054 -3.0499431054 Force two-norm initial, final = 0.00968104 3.52326e-07 Force max component initial, final = 0.00901369 1.24969e-07 Final line search alpha, max atom move = 0.5 6.24846e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5076 | 6.5076 | 6.5076 | 0.0 | 97.86 Neigh | 0.0042138 | 0.0042138 | 0.0042138 | 0.0 | 0.06 Comm | 0.037205 | 0.037205 | 0.037205 | 0.0 | 0.56 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.01 Other | | 0.1004 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147506 ave 147506 max 147506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147506 Ave neighs/atom = 1271.6 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626620 -3.0507693 -3.0507693 -3.0914222 1.6367153 -1.9467517 -8.9642301 -3.0507693 0 626700 -3.0508066 -3.0508066 -0.44884622 0.20165782 -0.71802867 -0.83016781 -3.0508066 0 626800 -3.0508079 -3.0508079 -0.12107652 -0.12462929 -0.077789341 -0.16081093 -3.0508079 0 626900 -3.050808 -3.050808 -0.01558562 -0.0025097442 -0.07382773 0.029580613 -3.050808 0 627000 -3.050808 -3.050808 0.0090114796 0.0032861822 0.0027063014 0.021041955 -3.050808 0 627100 -3.050808 -3.050808 0.0018577612 0.0090178567 0.0078384736 -0.011283047 -3.050808 0 627200 -3.050808 -3.050808 -0.0039829481 -0.0054831557 -0.0046117477 -0.0018539408 -3.050808 0 627300 -3.050808 -3.050808 0.00112548 0.00040134262 0.0008553365 0.002119761 -3.050808 0 627400 -3.050808 -3.050808 -0.00013365753 -0.0010849089 0.00080731344 -0.00012337712 -3.050808 0 627500 -3.050808 -3.050808 7.2212298e-05 0.00010584502 9.1849257e-06 0.00010160694 -3.050808 0 627592 -3.050808 -3.050808 1.6040627e-06 2.8782647e-06 1.4128239e-06 5.2109958e-07 -3.050808 0 Loop time of 18.1991 on 1 procs for 972 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05076925228 -3.05080799881 -3.05080799881 Force two-norm initial, final = 0.0132004 4.46209e-09 Force max component initial, final = 0.0122833 3.9429e-09 Final line search alpha, max atom move = 1 3.9429e-09 Iterations, force evaluations = 972 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.812 | 17.812 | 17.812 | 0.0 | 97.87 Neigh | 0.0058348 | 0.0058348 | 0.0058348 | 0.0 | 0.03 Comm | 0.10241 | 0.10241 | 0.10241 | 0.0 | 0.56 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.01 Other | | 0.2779 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147470 ave 147470 max 147470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147470 Ave neighs/atom = 1271.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627592 -3.0518239 -3.0518239 -3.7802692 2.0773222 -2.4896726 -10.928457 -3.0518239 0 627600 -3.0518638 -3.0518638 0.66394419 1.1261301 1.0922912 -0.22658882 -3.0518638 0 627700 -3.0518795 -3.0518795 0.21978578 0.60657664 0.36923051 -0.31644983 -3.0518795 0 627800 -3.0518814 -3.0518814 -0.15462096 -0.1138843 -0.11156869 -0.2384099 -3.0518814 0 627900 -3.0518817 -3.0518817 0.0074450286 -0.02283893 -0.059446595 0.10462061 -3.0518817 0 628000 -3.0518819 -3.0518819 0.0035791529 -0.003170365 0.0045596003 0.0093482232 -3.0518819 0 628100 -3.0518819 -3.0518819 0.001351605 0.0017151127 0.00091302159 0.0014266809 -3.0518819 0 628200 -3.0518819 -3.0518819 1.4609225e-06 2.9192167e-06 -3.8614209e-07 1.849693e-06 -3.0518819 0 628298 -3.0518819 -3.0518819 7.5737394e-10 -8.1390858e-09 -3.1399527e-09 1.355116e-08 -3.0518819 0 Loop time of 13.0664 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 = -3.05182391128 -3.05188193129 -3.05188193129 Force two-norm initial, final = 0.0161414 3.32111e-10 Force max component initial, final = 0.0149715 6.27444e-11 Final line search alpha, max atom move = 0.5 3.13722e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.785 | 12.785 | 12.785 | 0.0 | 97.85 Neigh | 0.0091369 | 0.0091369 | 0.0091369 | 0.0 | 0.07 Comm | 0.073407 | 0.073407 | 0.073407 | 0.0 | 0.56 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.01 Other | | 0.1975 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147366 ave 147366 max 147366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147366 Ave neighs/atom = 1270.4 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 : 628298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628298 -3.0530328 -3.0530328 -4.2511971 2.5013266 -3.0071579 -12.24776 -3.0530328 0 628300 -3.0530371 -3.0530371 -1.5997189 -2.6239001 -2.0579457 -0.11731092 -3.0530371 0 628400 -3.0531052 -3.0531052 -0.017676879 -0.41233814 0.28955862 0.069748878 -3.0531052 0 628500 -3.0531066 -3.0531066 0.052897233 0.021848581 0.17672853 -0.039885409 -3.0531066 0 628600 -3.0531066 -3.0531066 -0.010018542 -0.022859299 0.010575345 -0.017771672 -3.0531066 0 628700 -3.0531066 -3.0531066 0.0409806 0.045676283 0.054155188 0.023110329 -3.0531066 0 628800 -3.0531066 -3.0531066 -0.0001182486 -4.0112847e-05 3.385e-05 -0.00034848296 -3.0531066 0 628900 -3.0531066 -3.0531066 -7.8961127e-08 -2.1193402e-07 -1.3914419e-07 1.1419483e-07 -3.0531066 0 629000 -3.0531066 -3.0531066 6.2515371e-09 5.488398e-09 5.4417367e-09 7.8244765e-09 -3.0531066 0 629004 -3.0531066 -3.0531066 -1.4491864e-10 1.4979738e-09 -2.0592138e-09 1.2648417e-10 -3.0531066 0 Loop time of 13.1273 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 = -3.0530327889 -3.05310662841 -3.05310662841 Force two-norm initial, final = 0.0181982 1.24099e-11 Force max component initial, final = 0.0167745 2.81966e-12 Final line search alpha, max atom move = 0.5 1.40983e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.845 | 12.845 | 12.845 | 0.0 | 97.85 Neigh | 0.0099082 | 0.0099082 | 0.0099082 | 0.0 | 0.08 Comm | 0.07372 | 0.07372 | 0.07372 | 0.0 | 0.56 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.01 Other | | 0.1976 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147378 ave 147378 max 147378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147378 Ave neighs/atom = 1270.5 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 : 629004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629004 -3.0542989 -3.0542989 -4.3545535 2.9317146 -3.4484605 -12.546914 -3.0542989 0 629100 -3.0543744 -3.0543744 -0.087268077 0.475533 -0.6563403 -0.080996935 -3.0543744 0 629200 -3.0543773 -3.0543773 -0.17500035 -0.18180067 -0.38376468 0.040564301 -3.0543773 0 629300 -3.0543776 -3.0543776 0.054875642 0.013609864 0.055925825 0.095091237 -3.0543776 0 629400 -3.0543776 -3.0543776 -0.0033198843 -0.0079527034 -0.0088042885 0.006797339 -3.0543776 0 629500 -3.0543776 -3.0543776 0.0057159845 0.0057136877 -0.0027300132 0.014164279 -3.0543776 0 629600 -3.0543776 -3.0543776 0.0046288963 0.0031997593 0.0056662288 0.0050207009 -3.0543776 0 629700 -3.0543776 -3.0543776 0.00018452887 0.00047690018 0.00026792112 -0.00019123468 -3.0543776 0 629800 -3.0543776 -3.0543776 0.00015025825 0.00027973247 0.00031670431 -0.00014566204 -3.0543776 0 629900 -3.0543776 -3.0543776 -9.2018111e-06 3.835018e-06 1.8439762e-05 -4.9880213e-05 -3.0543776 0 630000 -3.0543776 -3.0543776 -1.80534e-05 -1.9965436e-05 -1.7388473e-05 -1.6806292e-05 -3.0543776 0 630066 -3.0543776 -3.0543776 1.7380249e-08 -8.6163593e-06 3.2389889e-06 5.4295111e-06 -3.0543776 0 Loop time of 19.5981 on 1 procs for 1062 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 = -3.05429892341 -3.05437760367 -3.05437760367 Force two-norm initial, final = 0.0188672 1.54258e-08 Force max component initial, final = 0.0171792 1.17923e-08 Final line search alpha, max atom move = 0.5 5.89615e-09 Iterations, force evaluations = 1062 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.18 | 19.18 | 19.18 | 0.0 | 97.87 Neigh | 0.01027 | 0.01027 | 0.01027 | 0.0 | 0.05 Comm | 0.10978 | 0.10978 | 0.10978 | 0.0 | 0.56 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.01 Other | | 0.2963 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147350 ave 147350 max 147350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147350 Ave neighs/atom = 1270.26 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 : 630066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630066 -3.0554611 -3.0554611 -3.9074384 3.3352483 -3.7596838 -11.29788 -3.0554611 0 630100 -3.0555207 -3.0555207 0.091256493 0.22962819 -0.23416245 0.27830374 -3.0555207 0 630200 -3.0555261 -3.0555261 0.14673234 0.11596506 -0.25798845 0.58222041 -3.0555261 0 630300 -3.0555264 -3.0555264 -0.0080740745 -0.07128353 0.019921148 0.027140158 -3.0555264 0 630400 -3.0555265 -3.0555265 -0.0066740656 -0.025281498 0.018788187 -0.013528885 -3.0555265 0 630500 -3.0555265 -3.0555265 0.013685358 0.0078794365 0.024652042 0.0085245951 -3.0555265 0 630600 -3.0555265 -3.0555265 -0.0069007384 0.0021622535 -0.011107879 -0.011756589 -3.0555265 0 630700 -3.0555265 -3.0555265 6.2069453e-05 -0.00073743652 0.00047353044 0.00045011444 -3.0555265 0 630758 -3.0555265 -3.0555265 -7.9691944e-05 -0.00032852498 3.8477688e-05 5.0971466e-05 -3.0555265 0 Loop time of 12.9019 on 1 procs for 692 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05546108526 -3.05552649305 -3.05552649305 Force two-norm initial, final = 0.0174688 4.60044e-07 Force max component initial, final = 0.0154645 4.49486e-07 Final line search alpha, max atom move = 1 4.49486e-07 Iterations, force evaluations = 692 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.624 | 12.624 | 12.624 | 0.0 | 97.85 Neigh | 0.0084548 | 0.0084548 | 0.0084548 | 0.0 | 0.07 Comm | 0.072743 | 0.072743 | 0.072743 | 0.0 | 0.56 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.01 Other | | 0.1956 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147078 ave 147078 max 147078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147078 Ave neighs/atom = 1267.91 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 : 630758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630758 -3.0562869 -3.0562869 -2.6982996 3.6439431 -3.8455502 -7.8932918 -3.0562869 0 630800 -3.0563199 -3.0563199 -0.78017436 -1.3991501 -0.61104248 -0.33033048 -3.0563199 0 630900 -3.0563223 -3.0563223 -0.075991843 -0.16244384 0.0093534848 -0.074885172 -3.0563223 0 631000 -3.0563225 -3.0563225 -0.0057660822 0.04135693 -0.03014754 -0.028507636 -3.0563225 0 631100 -3.0563225 -3.0563225 -0.008324152 0.0036640259 -0.014641114 -0.013995368 -3.0563225 0 631199 -3.0563225 -3.0563225 -0.00036606682 9.0132426e-05 -3.7899232e-05 -0.0011504336 -3.0563225 0 Loop time of 8.09331 on 1 procs for 441 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05628687588 -3.05632252449 -3.05632252449 Force two-norm initial, final = 0.0133939 1.59512e-06 Force max component initial, final = 0.0108016 1.57439e-06 Final line search alpha, max atom move = 1 1.57439e-06 Iterations, force evaluations = 441 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9127 | 7.9127 | 7.9127 | 0.0 | 97.77 Neigh | 0.010416 | 0.010416 | 0.010416 | 0.0 | 0.13 Comm | 0.046141 | 0.046141 | 0.046141 | 0.0 | 0.57 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.01 Other | | 0.1234 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147150 ave 147150 max 147150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147150 Ave neighs/atom = 1268.53 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 : 631199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631199 -3.05651 -3.05651 -0.6188767 3.7905933 -3.5828345 -2.0643889 -3.05651 0 631200 -3.056511 -3.056511 0.77014623 0.79822011 0.43908221 1.0731364 -3.056511 0 631300 -3.0565204 -3.0565204 -0.22447357 -0.3180519 -0.27442105 -0.080947743 -3.0565204 0 631400 -3.0565208 -3.0565208 -0.04901801 -0.1055167 -0.093871828 0.052334499 -3.0565208 0 631500 -3.0565209 -3.0565209 0.079380774 0.088739002 -0.0089534106 0.15835673 -3.0565209 0 631600 -3.056521 -3.056521 0.0016198014 0.0040167805 0.0026132314 -0.0017706078 -3.056521 0 631700 -3.056521 -3.056521 0.00047447167 -0.00028248825 0.0012433448 0.00046255846 -3.056521 0 631800 -3.056521 -3.056521 2.3345243e-05 2.749596e-05 -9.011882e-06 5.155165e-05 -3.056521 0 631900 -3.056521 -3.056521 1.6564439e-05 3.339649e-05 2.66557e-05 -1.0358873e-05 -3.056521 0 631903 -3.056521 -3.056521 3.7391061e-06 -1.1627226e-06 2.0584126e-07 1.21742e-05 -3.056521 0 Loop time of 12.8165 on 1 procs for 704 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 = -3.05650998681 -3.0565209685 -3.0565209685 Force two-norm initial, final = 0.00787081 2.40142e-08 Force max component initial, final = 0.00518635 1.66573e-08 Final line search alpha, max atom move = 0.5 8.32864e-09 Iterations, force evaluations = 704 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.549 | 12.549 | 12.549 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071837 | 0.071837 | 0.071837 | 0.0 | 0.56 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 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: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147222 ave 147222 max 147222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147222 Ave neighs/atom = 1269.16 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 : 631903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631903 -3.0559378 -3.0559378 2.1298332 3.6378924 -2.9996542 5.7512615 -3.0559378 0 632000 -3.0559637 -3.0559637 -0.26498497 -0.38297667 -0.053175133 -0.3588031 -3.0559637 0 632100 -3.055964 -3.055964 0.0051243736 0.0067178383 0.0078690049 0.0007862776 -3.055964 0 632200 -3.055964 -3.055964 -0.0016038254 -0.00085154833 -0.0029314099 -0.0010285179 -3.055964 0 632300 -3.055964 -3.055964 1.4824048e-05 9.8700743e-05 5.1863052e-05 -0.00010609165 -3.055964 0 632400 -3.055964 -3.055964 1.6583789e-05 1.885341e-06 9.3949544e-06 3.847107e-05 -3.055964 0 632500 -3.055964 -3.055964 -3.5304292e-06 -4.172737e-06 -3.7166321e-06 -2.7019184e-06 -3.055964 0 632600 -3.055964 -3.055964 4.4312755e-07 1.2929376e-06 8.0058204e-07 -7.6413703e-07 -3.055964 0 632607 -3.055964 -3.055964 7.0445147e-08 3.8486325e-08 2.9702576e-08 1.4314654e-07 -3.055964 0 Loop time of 13.3062 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05593783085 -3.05596401315 -3.05596401315 Force two-norm initial, final = 0.010586 3.04987e-10 Force max component initial, final = 0.00786865 1.95842e-10 Final line search alpha, max atom move = 0.5 9.79211e-11 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.028 | 13.028 | 13.028 | 0.0 | 97.91 Neigh | 0.0041468 | 0.0041468 | 0.0041468 | 0.0 | 0.03 Comm | 0.073726 | 0.073726 | 0.073726 | 0.0 | 0.55 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.01 Other | | 0.1993 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 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 : 632607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632607 -3.0545755 -3.0545755 5.0037155 3.0888528 -2.144929 14.067223 -3.0545755 0 632700 -3.05467 -3.05467 0.0354875 0.059390905 0.042931476 0.0041401193 -3.05467 0 632800 -3.0546704 -3.0546704 0.074331008 0.067760777 0.018885314 0.13634693 -3.0546704 0 632900 -3.0546704 -3.0546704 0.0015977501 -0.0051396232 0.0079714152 0.0019614584 -3.0546704 0 633000 -3.0546704 -3.0546704 -0.0011221912 -0.0050198175 -0.0041489437 0.0058021875 -3.0546704 0 633100 -3.0546704 -3.0546704 -5.756296e-05 0.00073518625 0.00093669101 -0.0018445661 -3.0546704 0 633200 -3.0546704 -3.0546704 4.4015729e-06 -3.0702781e-05 -5.2130557e-05 9.6038057e-05 -3.0546704 0 633300 -3.0546704 -3.0546704 2.6231978e-07 4.0591291e-06 7.5877446e-06 -1.0859914e-05 -3.0546704 0 633311 -3.0546704 -3.0546704 -1.7367129e-07 -3.2183695e-07 -4.2169439e-07 2.2251747e-07 -3.0546704 0 Loop time of 12.8997 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0545755062 -3.05467037768 -3.05467037768 Force two-norm initial, final = 0.0207241 1.83814e-09 Force max component initial, final = 0.0192486 5.77229e-10 Final line search alpha, max atom move = 0.5 2.88614e-10 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.613 | 12.613 | 12.613 | 0.0 | 97.78 Neigh | 0.016874 | 0.016874 | 0.016874 | 0.0 | 0.13 Comm | 0.072985 | 0.072985 | 0.072985 | 0.0 | 0.57 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.01 Other | | 0.1954 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147078 ave 147078 max 147078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147078 Ave neighs/atom = 1267.91 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 : 633311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633311 -3.0526436 -3.0526436 7.3124679 2.2049136 -1.2702158 21.002706 -3.0526436 0 633400 -3.052829 -3.052829 -0.81500656 -1.4506674 -0.92727942 -0.067072912 -3.052829 0 633500 -3.05283 -3.05283 -0.062167807 0.011858507 -0.087238913 -0.11112302 -3.05283 0 633600 -3.0528301 -3.0528301 -0.0063604006 -0.01714425 0.0017323038 -0.0036692557 -3.0528301 0 633700 -3.0528301 -3.0528301 -0.00019693373 0.0010432481 1.9115096e-05 -0.0016531644 -3.0528301 0 633800 -3.0528301 -3.0528301 -0.0001182967 -0.00012116935 1.926719e-05 -0.00025298795 -3.0528301 0 633900 -3.0528301 -3.0528301 -6.807339e-05 -0.00014364656 -3.9951804e-05 -2.0621803e-05 -3.0528301 0 634000 -3.0528301 -3.0528301 -5.6622027e-05 -5.5546544e-05 -0.00010817901 -6.1405268e-06 -3.0528301 0 634019 -3.0528301 -3.0528301 -7.8621573e-08 -8.1748052e-06 -1.0087897e-05 1.8026837e-05 -3.0528301 0 Loop time of 12.9806 on 1 procs for 708 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05264363222 -3.05283011775 -3.05283011775 Force two-norm initial, final = 0.0300711 3.64111e-08 Force max component initial, final = 0.0287469 2.46716e-08 Final line search alpha, max atom move = 0.5 1.23358e-08 Iterations, force evaluations = 708 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.695 | 12.695 | 12.695 | 0.0 | 97.80 Neigh | 0.013994 | 0.013994 | 0.013994 | 0.0 | 0.11 Comm | 0.073881 | 0.073881 | 0.073881 | 0.0 | 0.57 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.01 Other | | 0.1972 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147042 ave 147042 max 147042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147042 Ave neighs/atom = 1267.6 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 : 634019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634019 -3.0504497 -3.0504497 8.6425762 1.1901655 -0.56041554 25.297979 -3.0504497 0 634100 -3.050699 -3.050699 0.75272516 0.79109631 1.709418 -0.24233879 -3.050699 0 634200 -3.0507042 -3.0507042 0.15964278 0.091857484 0.16849795 0.2185729 -3.0507042 0 634300 -3.0507043 -3.0507043 0.029803688 -0.030816962 0.024230007 0.095998019 -3.0507043 0 634400 -3.0507044 -3.0507044 0.032690414 0.044212364 0.055474186 -0.0016153095 -3.0507044 0 634500 -3.0507044 -3.0507044 0.0050504278 0.0058582076 0.0048168476 0.0044762283 -3.0507044 0 634525 -3.0507044 -3.0507044 0.0013136596 0.0014579361 0.0010845816 0.001398461 -3.0507044 0 Loop time of 9.28515 on 1 procs for 506 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0504496893 -3.05070438808 -3.05070438808 Force two-norm initial, final = 0.0359785 3.29106e-06 Force max component initial, final = 0.0346406 1.9976e-06 Final line search alpha, max atom move = 1 1.9976e-06 Iterations, force evaluations = 506 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0736 | 9.0736 | 9.0736 | 0.0 | 97.72 Neigh | 0.017535 | 0.017535 | 0.017535 | 0.0 | 0.19 Comm | 0.052756 | 0.052756 | 0.052756 | 0.0 | 0.57 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.01 Other | | 0.1405 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146946 ave 146946 max 146946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146946 Ave neighs/atom = 1266.78 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 : 634525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634525 -3.0482483 -3.0482483 9.0054062 0.26926737 -0.075457634 26.822409 -3.0482483 0 634600 -3.0485236 -3.0485236 -0.21418316 -0.60432241 0.21336458 -0.25159163 -3.0485236 0 634700 -3.0485253 -3.0485253 0.02955335 0.049979448 0.0068230328 0.03185757 -3.0485253 0 634800 -3.0485253 -3.0485253 -0.0062525929 -0.058637593 0.056060418 -0.016180603 -3.0485253 0 634900 -3.0485253 -3.0485253 0.020646324 0.01143519 0.02777723 0.022726551 -3.0485253 0 635000 -3.0485253 -3.0485253 0.0012516887 0.0012855059 0.00042645888 0.0020431014 -3.0485253 0 635100 -3.0485253 -3.0485253 0.00084615585 0.0016005816 -0.001258866 0.002196752 -3.0485253 0 635200 -3.0485253 -3.0485253 0.00034416714 -0.0014840296 0.00065212732 0.0018644037 -3.0485253 0 635300 -3.0485253 -3.0485253 -0.00028724189 0.0004066269 -0.00079369439 -0.00047465819 -3.0485253 0 635400 -3.0485253 -3.0485253 4.252322e-05 -0.00015797856 0.00018534445 0.00010020377 -3.0485253 0 635500 -3.0485253 -3.0485253 1.3789449e-05 9.9260554e-05 -4.7030706e-05 -1.08615e-05 -3.0485253 0 635582 -3.0485253 -3.0485253 -5.2958316e-10 -2.089413e-08 3.2877435e-08 -1.3572055e-08 -3.0485253 0 Loop time of 19.6338 on 1 procs for 1057 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 = -3.04824828168 -3.04852533194 -3.04852533194 Force two-norm initial, final = 0.0380773 5.93604e-10 Force max component initial, final = 0.0367468 1.301e-10 Final line search alpha, max atom move = 0.5 6.50499e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.204 | 19.204 | 19.204 | 0.0 | 97.81 Neigh | 0.018885 | 0.018885 | 0.018885 | 0.0 | 0.10 Comm | 0.11106 | 0.11106 | 0.11106 | 0.0 | 0.57 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.01 Other | | 0.2984 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146886 ave 146886 max 146886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146886 Ave neighs/atom = 1266.26 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 : 635582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635582 -3.0461912 -3.0461912 8.6584158 -0.44951725 0.203374 26.221391 -3.0461912 0 635600 -3.0464215 -3.0464215 -7.2750411 -11.503727 -6.4589445 -3.8624519 -3.0464215 0 635700 -3.0464515 -3.0464515 0.0040654763 0.08805469 -0.0079487605 -0.067909501 -3.0464515 0 635800 -3.0464516 -3.0464516 0.021360586 0.020076796 0.0059751696 0.038029791 -3.0464516 0 635900 -3.0464517 -3.0464517 -0.003297875 -0.0086169885 -0.0015230322 0.00024639559 -3.0464517 0 635938 -3.0464517 -3.0464517 -9.6698606e-06 4.6674718e-06 -1.9755144e-05 -1.3921909e-05 -3.0464517 0 Loop time of 6.71353 on 1 procs for 356 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04619120595 -3.04645165982 -3.04645165982 Force two-norm initial, final = 0.0372117 3.99535e-07 Force max component initial, final = 0.0359432 7.58324e-08 Final line search alpha, max atom move = 0.5 3.79162e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5585 | 6.5585 | 6.5585 | 0.0 | 97.69 Neigh | 0.014187 | 0.014187 | 0.014187 | 0.0 | 0.21 Comm | 0.038046 | 0.038046 | 0.038046 | 0.0 | 0.57 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.01 Other | | 0.1022 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146814 ave 146814 max 146814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146814 Ave neighs/atom = 1265.64 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 : 635938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635938 -3.0443519 -3.0443519 7.8781861 -0.9212665 0.33625455 24.21957 -3.0443519 0 636000 -3.044569 -3.044569 0.0071826703 -0.19100279 -0.42380358 0.63635438 -3.044569 0 636100 -3.0445726 -3.0445726 -0.07801981 0.17648335 -0.54817311 0.13763033 -3.0445726 0 636200 -3.0445732 -3.0445732 -0.02240143 0.14503118 -0.034339623 -0.17789585 -3.0445732 0 636300 -3.0445732 -3.0445732 0.0076453478 0.0073028503 0.0039792577 0.011653935 -3.0445732 0 636400 -3.0445732 -3.0445732 -0.00032269534 -0.00051099778 -3.191776e-05 -0.00042517048 -3.0445732 0 636500 -3.0445732 -3.0445732 1.2796266e-05 8.3693826e-07 2.3655354e-05 1.3896505e-05 -3.0445732 0 636600 -3.0445732 -3.0445732 -1.9779457e-07 -2.8049416e-07 -2.661753e-07 -4.6714234e-08 -3.0445732 0 636617 -3.0445732 -3.0445732 -2.468596e-08 -6.1217971e-08 2.7397965e-08 -4.0237873e-08 -3.0445732 0 Loop time of 12.7261 on 1 procs for 679 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04435185318 -3.04457322844 -3.04457322844 Force two-norm initial, final = 0.034382 1.24869e-10 Force max component initial, final = 0.0332175 8.40125e-11 Final line search alpha, max atom move = 0.5 4.20062e-11 Iterations, force evaluations = 679 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.446 | 12.446 | 12.446 | 0.0 | 97.80 Neigh | 0.014113 | 0.014113 | 0.014113 | 0.0 | 0.11 Comm | 0.072241 | 0.072241 | 0.072241 | 0.0 | 0.57 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.01 Other | | 0.1924 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146754 ave 146754 max 146754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146754 Ave neighs/atom = 1265.12 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 : 636617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636617 -3.0440982 -3.0440982 1.8183778 0.39430781 -0.5679154 5.6287409 -3.0440982 0 636700 -3.0441109 -3.0441109 -0.21411492 0.014203889 -0.15555691 -0.50099173 -3.0441109 0 636800 -3.0441112 -3.0441112 -0.050328417 -0.07500675 -0.12915847 0.053179967 -3.0441112 0 636900 -3.0441113 -3.0441113 -0.035960827 -0.088268763 0.014515535 -0.034129252 -3.0441113 0 637000 -3.0441113 -3.0441113 -0.00048398485 0.002367379 -0.0013145733 -0.0025047602 -3.0441113 0 637100 -3.0441113 -3.0441113 -0.00081226725 -0.0030616777 -0.001667725 0.0022926009 -3.0441113 0 637200 -3.0441113 -3.0441113 -3.117518e-06 3.9663782e-07 3.8901162e-06 -1.3639308e-05 -3.0441113 0 637300 -3.0441113 -3.0441113 -4.5013952e-07 -1.2155612e-07 -9.8394321e-07 -2.4491924e-07 -3.0441113 0 637323 -3.0441113 -3.0441113 8.9701477e-10 -6.706385e-09 6.2226695e-09 3.1747599e-09 -3.0441113 0 Loop time of 13.0392 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04409824459 -3.04411127147 -3.04411127147 Force two-norm initial, final = 0.00803582 2.92654e-10 Force max component initial, final = 0.00772393 8.60849e-11 Final line search alpha, max atom move = 0.5 4.30424e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.76 | 12.76 | 12.76 | 0.0 | 97.86 Neigh | 0.006047 | 0.006047 | 0.006047 | 0.0 | 0.05 Comm | 0.073434 | 0.073434 | 0.073434 | 0.0 | 0.56 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 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: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146634 ave 146634 max 146634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146634 Ave neighs/atom = 1264.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637323 -3.042295 -3.042295 6.9337652 -1.0988247 0.26464426 21.635476 -3.042295 0 637400 -3.0424671 -3.0424671 0.004402389 0.095978987 -0.27688128 0.19410946 -3.0424671 0 637500 -3.0424713 -3.0424713 -0.050767152 -0.061264247 -0.03586839 -0.05516882 -3.0424713 0 637600 -3.0424714 -3.0424714 -0.0068239773 0.018111013 0.0060532871 -0.044636232 -3.0424714 0 637700 -3.0424714 -3.0424714 7.8995647e-05 0.0028252022 -0.0020234086 -0.00056480667 -3.0424714 0 637800 -3.0424714 -3.0424714 6.6695129e-05 7.2072167e-05 7.5276467e-05 5.2736752e-05 -3.0424714 0 637900 -3.0424714 -3.0424714 4.612897e-06 -1.4892533e-06 6.1400413e-06 9.1879031e-06 -3.0424714 0 638000 -3.0424714 -3.0424714 2.3057035e-08 -1.9877975e-07 6.2830843e-08 2.0512001e-07 -3.0424714 0 638027 -3.0424714 -3.0424714 5.1013985e-09 8.7118802e-09 5.5348688e-09 1.0574466e-09 -3.0424714 0 Loop time of 12.9726 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04229500666 -3.04247138907 -3.04247138907 Force two-norm initial, final = 0.0307191 4.39718e-11 Force max component initial, final = 0.0296928 1.19628e-11 Final line search alpha, max atom move = 0.5 5.9814e-12 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.684 | 12.684 | 12.684 | 0.0 | 97.78 Neigh | 0.015286 | 0.015286 | 0.015286 | 0.0 | 0.12 Comm | 0.07412 | 0.07412 | 0.07412 | 0.0 | 0.57 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.01 Other | | 0.1977 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146562 ave 146562 max 146562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146562 Ave neighs/atom = 1263.47 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638027 -3.0409578 -3.0409578 5.830706 -1.2002972 0.25027628 18.442139 -3.0409578 0 638100 -3.0410824 -3.0410824 -0.3859166 -0.82937288 -0.35928961 0.030912687 -3.0410824 0 638200 -3.0410869 -3.0410869 0.058349616 0.3514428 -0.039742101 -0.13665185 -3.0410869 0 638300 -3.0410872 -3.0410872 0.010288454 -0.092273193 0.078155638 0.044982916 -3.0410872 0 638400 -3.0410873 -3.0410873 -0.0043883835 -0.0018833511 0.0055767541 -0.016858553 -3.0410873 0 638500 -3.0410873 -3.0410873 -8.1911665e-05 0.010247486 0.00054679837 -0.011040019 -3.0410873 0 638600 -3.0410873 -3.0410873 -0.0052173477 -0.0089150539 -0.0092760661 0.0025390768 -3.0410873 0 638700 -3.0410873 -3.0410873 0.0025671472 0.008277777 0.0063072539 -0.0068835895 -3.0410873 0 638800 -3.0410873 -3.0410873 -0.00012055319 0.0001760969 -0.00072014012 0.00018238364 -3.0410873 0 638900 -3.0410873 -3.0410873 -0.00018683143 -0.001189773 0.00048085738 0.00014842138 -3.0410873 0 639000 -3.0410873 -3.0410873 7.1941469e-05 0.00024026361 0.00017438465 -0.00019882385 -3.0410873 0 639100 -3.0410873 -3.0410873 -4.8881855e-06 1.5490817e-06 -9.7622522e-06 -6.4513861e-06 -3.0410873 0 639113 -3.0410873 -3.0410873 -1.6603691e-06 -7.5508174e-06 4.7476295e-06 -2.1779193e-06 -3.0410873 0 Loop time of 20.3101 on 1 procs for 1086 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 = -3.04095775812 -3.04108729468 -3.04108729468 Force two-norm initial, final = 0.0262025 1.51913e-08 Force max component initial, final = 0.0253223 1.03727e-08 Final line search alpha, max atom move = 0.5 5.18633e-09 Iterations, force evaluations = 1086 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.87 | 19.87 | 19.87 | 0.0 | 97.83 Neigh | 0.014829 | 0.014829 | 0.014829 | 0.0 | 0.07 Comm | 0.1152 | 0.1152 | 0.1152 | 0.0 | 0.57 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.01 Other | | 0.3086 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146590 ave 146590 max 146590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146590 Ave neighs/atom = 1263.71 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 : 639113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639113 -3.0398651 -3.0398651 4.7729113 -1.1306377 0.23379538 15.215576 -3.0398651 0 639200 -3.0399516 -3.0399516 -0.087385809 0.30643513 0.0043180202 -0.57291058 -3.0399516 0 639300 -3.0399542 -3.0399542 -0.082317526 -0.23333765 -0.048220182 0.034605251 -3.0399542 0 639400 -3.0399543 -3.0399543 0.044929439 0.018042636 0.034336703 0.082408979 -3.0399543 0 639500 -3.0399544 -3.0399544 -0.014465839 -0.016441476 -0.016799771 -0.010156269 -3.0399544 0 639600 -3.0399544 -3.0399544 -0.031283757 -0.027360809 -0.029801393 -0.03668907 -3.0399544 0 639700 -3.0399544 -3.0399544 -0.0017561889 -0.0013871599 -0.0013142168 -0.00256719 -3.0399544 0 639800 -3.0399544 -3.0399544 -0.0010875382 -6.9935652e-05 -0.00042601782 -0.0027666612 -3.0399544 0 639820 -3.0399544 -3.0399544 6.3152074e-06 1.5755741e-06 1.2131187e-05 5.2388607e-06 -3.0399544 0 Loop time of 13.2131 on 1 procs for 707 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 = -3.03986507453 -3.03995437216 -3.03995437216 Force two-norm initial, final = 0.0216288 3.10088e-07 Force max component initial, final = 0.0209008 7.58789e-08 Final line search alpha, max atom move = 0.5 3.79395e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.924 | 12.924 | 12.924 | 0.0 | 97.82 Neigh | 0.013511 | 0.013511 | 0.013511 | 0.0 | 0.10 Comm | 0.07438 | 0.07438 | 0.07438 | 0.0 | 0.56 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.01 Other | | 0.1997 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146450 ave 146450 max 146450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146450 Ave neighs/atom = 1262.5 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 : 639820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639820 -3.0390064 -3.0390064 3.7466712 -0.97418256 0.20264718 12.011549 -3.0390064 0 639900 -3.0390618 -3.0390618 -0.65213919 -0.22654667 -0.51702163 -1.2128493 -3.0390618 0 640000 -3.0390631 -3.0390631 0.001812507 0.07868695 0.067325859 -0.14057529 -3.0390631 0 640100 -3.0390632 -3.0390632 0.028046287 0.039241472 0.046386456 -0.0014890668 -3.0390632 0 640200 -3.0390632 -3.0390632 -0.003248401 -0.0027926589 -0.0024176743 -0.0045348697 -3.0390632 0 640300 -3.0390632 -3.0390632 3.2974245e-05 0.00017825157 0.00022896198 -0.00030829081 -3.0390632 0 640400 -3.0390632 -3.0390632 0.00029272083 0.00033692843 0.00026842265 0.0002728114 -3.0390632 0 640500 -3.0390632 -3.0390632 6.2798567e-06 -1.9956939e-05 -3.0317583e-06 4.1828268e-05 -3.0390632 0 640526 -3.0390632 -3.0390632 2.0908299e-08 -3.4416663e-07 3.5466988e-07 5.2221643e-08 -3.0390632 0 Loop time of 13.0506 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03900644017 -3.03906317084 -3.03906317084 Force two-norm initial, final = 0.0170839 7.31992e-09 Force max component initial, final = 0.0165054 1.82344e-09 Final line search alpha, max atom move = 0.5 9.11719e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.765 | 12.765 | 12.765 | 0.0 | 97.81 Neigh | 0.010274 | 0.010274 | 0.010274 | 0.0 | 0.08 Comm | 0.074587 | 0.074587 | 0.074587 | 0.0 | 0.57 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.01 Other | | 0.1995 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146432 ave 146432 max 146432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146432 Ave neighs/atom = 1262.34 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 : 640526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640526 -3.0383714 -3.0383714 2.7488628 -0.78836951 0.14475347 8.8902045 -3.0383714 0 640600 -3.038403 -3.038403 0.0099435075 0.018601859 0.071041535 -0.059812872 -3.038403 0 640700 -3.0384033 -3.0384033 -0.090814836 -0.13930428 -0.094382292 -0.038757935 -3.0384033 0 640800 -3.0384033 -3.0384033 -0.0099562834 -0.0047236793 -0.014409842 -0.010735329 -3.0384033 0 640900 -3.0384034 -3.0384034 0.0090523866 0.010404938 0.0067421358 0.010010086 -3.0384034 0 641000 -3.0384034 -3.0384034 0.00027742971 0.00048747341 0.00049217512 -0.00014735941 -3.0384034 0 641100 -3.0384034 -3.0384034 -1.2156747e-06 -1.02739e-06 2.9462559e-07 -2.9142596e-06 -3.0384034 0 641200 -3.0384034 -3.0384034 -2.010599e-06 -1.333875e-06 -3.0370981e-06 -1.660824e-06 -3.0384034 0 641232 -3.0384034 -3.0384034 -1.5650311e-09 9.5872893e-08 -1.0595215e-07 5.3841599e-09 -3.0384034 0 Loop time of 13.1612 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 = -3.0383713957 -3.03840335718 -3.03840335718 Force two-norm initial, final = 0.0126561 2.88646e-10 Force max component initial, final = 0.0122198 1.45662e-10 Final line search alpha, max atom move = 0.5 7.28308e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.875 | 12.875 | 12.875 | 0.0 | 97.83 Neigh | 0.0093389 | 0.0093389 | 0.0093389 | 0.0 | 0.07 Comm | 0.074485 | 0.074485 | 0.074485 | 0.0 | 0.57 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.01 Other | | 0.201 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146409 ave 146409 max 146409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146409 Ave neighs/atom = 1262.15 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 : 641232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641232 -3.0379512 -3.0379512 1.8132063 -0.5244515 0.091621917 5.8724485 -3.0379512 0 641300 -3.0379656 -3.0379656 0.10870526 -0.17295561 0.3850445 0.11402688 -3.0379656 0 641400 -3.0379659 -3.0379659 0.03944702 0.080038285 0.039456558 -0.0011537826 -3.0379659 0 641500 -3.037966 -3.037966 0.0018495364 0.0069189563 -0.0023312216 0.00096087445 -3.037966 0 641600 -3.037966 -3.037966 -0.014502917 -0.022697335 -0.018261538 -0.0025498794 -3.037966 0 641700 -3.037966 -3.037966 -0.00014318791 -0.0008154832 -0.00020058874 0.00058650822 -3.037966 0 641800 -3.037966 -3.037966 7.81007e-06 6.5681844e-06 8.1633734e-07 1.6045688e-05 -3.037966 0 641900 -3.037966 -3.037966 -1.1807932e-05 -1.3504928e-06 -1.7484407e-05 -1.6588896e-05 -3.037966 0 641938 -3.037966 -3.037966 9.2754753e-10 -6.1413886e-10 1.1277561e-08 -7.88078e-09 -3.037966 0 Loop time of 13.2391 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03795124488 -3.03796597467 -3.03796597467 Force two-norm initial, final = 0.00837002 8.41791e-10 Force max component initial, final = 0.00807354 2.01001e-10 Final line search alpha, max atom move = 0.5 1.005e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.958 | 12.958 | 12.958 | 0.0 | 97.88 Neigh | 0.005362 | 0.005362 | 0.005362 | 0.0 | 0.04 Comm | 0.073913 | 0.073913 | 0.073913 | 0.0 | 0.56 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.01 Other | | 0.2007 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146333 ave 146333 max 146333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146333 Ave neighs/atom = 1261.49 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641938 -3.0377399 -3.0377399 0.9147121 -0.27302209 0.052822204 2.9643362 -3.0377399 0 642000 -3.0377443 -3.0377443 -0.051743899 -0.044968739 -0.03062344 -0.079639518 -3.0377443 0 642100 -3.0377444 -3.0377444 -0.0018127351 -0.013641394 0.0021065553 0.006096633 -3.0377444 0 642200 -3.0377444 -3.0377444 -0.0017883567 -0.00048907725 0.0027401252 -0.0076161181 -3.0377444 0 642300 -3.0377444 -3.0377444 3.6971879e-05 7.6184899e-06 -0.00019695416 0.00030025131 -3.0377444 0 642400 -3.0377444 -3.0377444 -7.0854039e-05 8.2557443e-05 -0.00049356438 0.00019844482 -3.0377444 0 642500 -3.0377444 -3.0377444 -0.00014514372 -5.9946067e-05 -0.00037749479 2.0097165e-06 -3.0377444 0 642600 -3.0377444 -3.0377444 -2.5814144e-05 -3.004336e-05 -3.8165752e-05 -9.2333211e-06 -3.0377444 0 642647 -3.0377444 -3.0377444 6.2269174e-07 8.9012091e-07 4.5114084e-07 5.2681348e-07 -3.0377444 0 Loop time of 13.2473 on 1 procs for 709 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03773985046 -3.03774440155 -3.03774440155 Force two-norm initial, final = 0.00425135 2.72399e-09 Force max component initial, final = 0.00407601 1.22403e-09 Final line search alpha, max atom move = 0.5 6.12013e-10 Iterations, force evaluations = 709 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.971 | 12.971 | 12.971 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073741 | 0.073741 | 0.073741 | 0.0 | 0.56 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.01 Other | | 0.2015 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146310 ave 146310 max 146310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146310 Ave neighs/atom = 1261.29 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 : 642647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642647 -3.0377345 -3.0377345 0.034677702 -0.0052861288 -0.016661007 0.12598024 -3.0377345 0 642700 -3.0377354 -3.0377354 -0.028425122 0.052710691 -0.07309718 -0.064888877 -3.0377354 0 642800 -3.0377354 -3.0377354 -0.012744735 0.001514554 -0.051992983 0.012244224 -3.0377354 0 642900 -3.0377355 -3.0377355 0.012778859 0.02471699 0.016290518 -0.0026709308 -3.0377355 0 643000 -3.0377355 -3.0377355 0.0019114059 -0.039402563 0.010783925 0.034352856 -3.0377355 0 643100 -3.0377355 -3.0377355 -0.0039941794 -0.0084870026 -0.010271664 0.0067761283 -3.0377355 0 643200 -3.0377355 -3.0377355 -0.00054001661 -4.1969238e-05 -0.0019269808 0.00034890026 -3.0377355 0 643300 -3.0377355 -3.0377355 -0.0015345921 -0.0012308736 -0.0031754365 -0.00019746609 -3.0377355 0 643400 -3.0377355 -3.0377355 0.0012020092 0.0022428707 -0.00056874117 0.0019318981 -3.0377355 0 643500 -3.0377355 -3.0377355 -0.00061950769 -0.00022779669 -0.0010295259 -0.00060120053 -3.0377355 0 643600 -3.0377355 -3.0377355 1.218976e-05 2.4108173e-05 7.4838735e-07 1.1712719e-05 -3.0377355 0 643700 -3.0377355 -3.0377355 1.2822173e-06 -3.4917308e-08 1.7672373e-07 3.7048455e-06 -3.0377355 0 643800 -3.0377355 -3.0377355 -3.5332661e-06 -3.2510931e-06 -3.0005226e-06 -4.3481827e-06 -3.0377355 0 643900 -3.0377355 -3.0377355 -1.6626577e-06 -6.6457822e-07 -2.241857e-06 -2.081538e-06 -3.0377355 0 644000 -3.0377355 -3.0377355 -2.3663641e-07 -4.147554e-07 5.4439788e-08 -3.4959361e-07 -3.0377355 0 644100 -3.0377355 -3.0377355 3.9105738e-09 -4.251546e-09 1.3156256e-08 2.8270119e-09 -3.0377355 0 644200 -3.0377355 -3.0377355 3.5517478e-10 5.7006089e-10 5.7171882e-11 4.3829157e-10 -3.0377355 0 644212 -3.0377355 -3.0377355 2.5194001e-11 -1.176334e-12 7.8598444e-11 -1.8401072e-12 -3.0377355 0 Loop time of 29.007 on 1 procs for 1565 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 = -3.03773446422 -3.03773548148 -3.03773548148 Force two-norm initial, final = 0.000562534 1.32565e-13 Force max component initial, final = 0.000204118 1.08082e-13 Final line search alpha, max atom move = 1 1.08082e-13 Iterations, force evaluations = 1565 3121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.4 | 28.4 | 28.4 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16313 | 0.16313 | 0.16313 | 0.0 | 0.56 Output | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.00 Modify | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.01 Other | | 0.4417 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146281 ave 146281 max 146281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146281 Ave neighs/atom = 1261.04 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 : 644212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644212 -3.037935 -3.037935 -0.8111643 0.24461393 -0.05583063 -2.6222762 -3.037935 0 644300 -3.0379388 -3.0379388 0.015282369 0.0094583487 0.0093897621 0.026998997 -3.0379388 0 644400 -3.0379389 -3.0379389 -0.0025848404 -0.0026615798 -0.0035475444 -0.001545397 -3.0379389 0 644500 -3.0379389 -3.0379389 0.00017409508 0.0011440646 0.00022231699 -0.00084409635 -3.0379389 0 644573 -3.0379389 -3.0379389 3.8675072e-05 -4.4822247e-05 3.5527655e-05 0.00012531981 -3.0379389 0 Loop time of 6.72188 on 1 procs for 361 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 = -3.03793497142 -3.03793886148 -3.03793886148 Force two-norm initial, final = 0.00376568 1.96941e-07 Force max component initial, final = 0.00360594 1.72329e-07 Final line search alpha, max atom move = 0.5 8.61647e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5815 | 6.5815 | 6.5815 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037727 | 0.037727 | 0.037727 | 0.0 | 0.56 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.01 Other | | 0.1021 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146329 ave 146329 max 146329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146329 Ave neighs/atom = 1261.46 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 : 644573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644573 -3.0383445 -3.0383445 -1.6358005 0.48914864 -0.094640963 -5.3019091 -3.0383445 0 644600 -3.0383557 -3.0383557 -0.56426935 -0.93859876 -0.92814463 0.17393535 -3.0383557 0 644700 -3.0383572 -3.0383572 -0.026449501 -0.16442954 -0.095480571 0.18056161 -3.0383572 0 644800 -3.0383575 -3.0383575 0.012602659 -0.016847913 -0.021519114 0.076175002 -3.0383575 0 644900 -3.0383575 -3.0383575 0.028044988 0.013820817 0.0036680032 0.066646143 -3.0383575 0 645000 -3.0383576 -3.0383576 0.033091649 0.051565239 0.057590394 -0.0098806838 -3.0383576 0 645100 -3.0383576 -3.0383576 -0.0048631685 -0.0025118069 -0.0032990816 -0.0087786169 -3.0383576 0 645200 -3.0383576 -3.0383576 -2.8796355e-05 -0.00013096658 -0.00010017985 0.00014475737 -3.0383576 0 645300 -3.0383576 -3.0383576 1.5630446e-06 3.5414874e-06 -1.3387433e-07 1.2815208e-06 -3.0383576 0 645400 -3.0383576 -3.0383576 1.9225086e-07 8.1859392e-07 1.2643811e-07 -3.6827946e-07 -3.0383576 0 645492 -3.0383576 -3.0383576 3.2479412e-08 3.9387707e-08 1.1520651e-07 -5.7155975e-08 -3.0383576 0 Loop time of 17.0797 on 1 procs for 919 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 = -3.03834453956 -3.03835757015 -3.03835757015 Force two-norm initial, final = 0.0075581 2.32265e-10 Force max component initial, final = 0.00729027 1.58392e-10 Final line search alpha, max atom move = 1 1.58392e-10 Iterations, force evaluations = 919 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.717 | 16.717 | 16.717 | 0.0 | 97.87 Neigh | 0.0041678 | 0.0041678 | 0.0041678 | 0.0 | 0.02 Comm | 0.09686 | 0.09686 | 0.09686 | 0.0 | 0.57 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.01 Other | | 0.2606 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146572 ave 146572 max 146572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146572 Ave neighs/atom = 1263.55 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645492 -3.0389693 -3.0389693 -2.4574773 0.69559448 -0.14195756 -7.9260689 -3.0389693 0 645500 -3.0389912 -3.0389912 -1.2149652 0.16691049 0.23581055 -4.0476165 -3.0389912 0 645600 -3.0389968 -3.0389968 -0.47454534 -0.47793839 -0.39594847 -0.54974917 -3.0389968 0 645700 -3.0389977 -3.0389977 -0.061898714 -0.11112835 -0.15223306 0.077665269 -3.0389977 0 645800 -3.0389978 -3.0389978 0.01789074 -0.0065075513 0.0021128481 0.058066924 -3.0389978 0 645900 -3.0389978 -3.0389978 -0.00012495399 0.025273141 -0.019600068 -0.0060479357 -3.0389978 0 646000 -3.0389978 -3.0389978 0.0022253393 0.0011503515 0.0030064077 0.0025192588 -3.0389978 0 646100 -3.0389978 -3.0389978 1.4412777e-07 -3.8207871e-06 4.3123953e-06 -5.9224799e-08 -3.0389978 0 646200 -3.0389978 -3.0389978 -1.3891877e-07 -2.6259896e-07 -1.4931624e-07 -4.8411048e-09 -3.0389978 0 646300 -3.0389978 -3.0389978 -2.3606479e-09 -4.680993e-09 1.9497009e-10 -2.5959207e-09 -3.0389978 0 646400 -3.0389978 -3.0389978 -6.0036846e-12 -6.1813227e-12 1.5690984e-11 -2.7520715e-11 -3.0389978 0 646446 -3.0389978 -3.0389978 -5.2891998e-12 8.9662998e-11 -4.0407411e-11 -6.5123187e-11 -3.0389978 0 Loop time of 17.5304 on 1 procs for 954 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 = -3.03896934867 -3.03899783551 -3.03899783551 Force two-norm initial, final = 0.0112816 1.63352e-13 Force max component initial, final = 0.0108971 1.23244e-13 Final line search alpha, max atom move = 1 1.23244e-13 Iterations, force evaluations = 954 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.158 | 17.158 | 17.158 | 0.0 | 97.88 Neigh | 0.004214 | 0.004214 | 0.004214 | 0.0 | 0.02 Comm | 0.099169 | 0.099169 | 0.099169 | 0.0 | 0.57 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.01 Other | | 0.2672 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146648 ave 146648 max 146648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146648 Ave neighs/atom = 1264.21 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 : 646446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646446 -3.0398183 -3.0398183 -3.2858873 0.85270728 -0.18595058 -10.524419 -3.0398183 0 646500 -3.0398668 -3.0398668 -0.17854708 -0.2439258 0.19509271 -0.48680814 -3.0398668 0 646600 -3.0398678 -3.0398678 -0.044758522 -0.06348261 0.092160502 -0.16295346 -3.0398678 0 646700 -3.0398682 -3.0398682 -0.019093408 -0.0005229677 0.098232193 -0.15498945 -3.0398682 0 646800 -3.0398684 -3.0398684 0.0083704856 -0.007913017 -0.033015228 0.066039701 -3.0398684 0 646900 -3.0398686 -3.0398686 0.0066946726 -0.0058045719 0.020211528 0.0056770616 -3.0398686 0 647000 -3.0398686 -3.0398686 0.00084680065 -0.00026859716 0.0029698577 -0.00016085861 -3.0398686 0 647100 -3.0398686 -3.0398686 6.188405e-05 0.00022331409 9.0196929e-05 -0.00012785887 -3.0398686 0 647153 -3.0398686 -3.0398686 3.5955396e-08 1.4446188e-07 -6.8975313e-09 -2.9698161e-08 -3.0398686 0 Loop time of 13.189 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 = -3.03981826738 -3.03986860278 -3.03986860278 Force two-norm initial, final = 0.0149654 7.91656e-09 Force max component initial, final = 0.0144663 1.92348e-09 Final line search alpha, max atom move = 0.5 9.61742e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.909 | 12.909 | 12.909 | 0.0 | 97.88 Neigh | 0.0050161 | 0.0050161 | 0.0050161 | 0.0 | 0.04 Comm | 0.074387 | 0.074387 | 0.074387 | 0.0 | 0.56 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.01 Other | | 0.1992 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146656 ave 146656 max 146656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146656 Ave neighs/atom = 1264.28 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647153 -3.0409016 -3.0409016 -4.1076414 0.94371107 -0.22173098 -13.044904 -3.0409016 0 647200 -3.0409776 -3.0409776 -0.074937251 0.21236453 -0.60250447 0.16532819 -3.0409776 0 647300 -3.0409801 -3.0409801 -0.027073474 -0.021779968 -0.018172096 -0.041268359 -3.0409801 0 647400 -3.0409801 -3.0409801 0.0011258133 0.010932929 0.0062258978 -0.013781387 -3.0409801 0 647500 -3.0409801 -3.0409801 0.0043496501 0.0040767149 0.0046662836 0.0043059518 -3.0409801 0 647600 -3.0409801 -3.0409801 -0.00040965062 -0.00035948697 -0.00028304292 -0.00058642199 -3.0409801 0 647700 -3.0409801 -3.0409801 -5.4125366e-06 -1.4451777e-05 -6.0414073e-06 4.2555743e-06 -3.0409801 0 647800 -3.0409801 -3.0409801 6.20558e-08 5.4330117e-08 -2.5867379e-08 1.5770466e-07 -3.0409801 0 647859 -3.0409801 -3.0409801 1.2467316e-10 -7.7496534e-10 7.5503958e-10 3.9394524e-10 -3.0409801 0 Loop time of 13.2898 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04090161327 -3.04098013703 -3.04098013703 Force two-norm initial, final = 0.018537 4.1107e-11 Force max component initial, final = 0.0179259 1.06325e-11 Final line search alpha, max atom move = 0.5 5.31623e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.009 | 13.009 | 13.009 | 0.0 | 97.89 Neigh | 0.005049 | 0.005049 | 0.005049 | 0.0 | 0.04 Comm | 0.073967 | 0.073967 | 0.073967 | 0.0 | 0.56 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.01 Other | | 0.201 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146750 ave 146750 max 146750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146750 Ave neighs/atom = 1265.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647859 -3.0422292 -3.0422292 -4.9210013 0.97380725 -0.23949336 -15.497318 -3.0422292 0 647900 -3.0423375 -3.0423375 0.37497812 -0.0019198874 0.31041342 0.81644081 -3.0423375 0 648000 -3.0423408 -3.0423408 -0.046930661 -0.010769888 0.1412261 -0.2712482 -3.0423408 0 648100 -3.0423415 -3.0423415 -0.034173145 0.22198448 -0.1388477 -0.18565621 -3.0423415 0 648200 -3.0423418 -3.0423418 -0.040457214 -0.095910764 0.058630027 -0.084090906 -3.0423418 0 648300 -3.0423419 -3.0423419 -0.05069304 -0.056421028 -0.04211608 -0.053542012 -3.0423419 0 648400 -3.0423419 -3.0423419 -0.00057400143 -0.0023505473 -0.0052550097 0.0058835527 -3.0423419 0 648500 -3.0423419 -3.0423419 0.00062829433 0.00044884826 0.00057980317 0.00085623155 -3.0423419 0 648565 -3.0423419 -3.0423419 -1.9792715e-05 -3.454009e-05 -1.798396e-05 -6.8540947e-06 -3.0423419 0 Loop time of 13.1236 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 = -3.04222919229 -3.04234194934 -3.04234194934 Force two-norm initial, final = 0.0220086 5.86986e-07 Force max component initial, final = 0.0212885 1.29285e-07 Final line search alpha, max atom move = 0.5 6.46423e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.845 | 12.845 | 12.845 | 0.0 | 97.88 Neigh | 0.0050881 | 0.0050881 | 0.0050881 | 0.0 | 0.04 Comm | 0.073566 | 0.073566 | 0.073566 | 0.0 | 0.56 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.01 Other | | 0.1991 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146834 ave 146834 max 146834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146834 Ave neighs/atom = 1265.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648565 -3.0438075 -3.0438075 -5.7187752 0.88503528 -0.23123307 -17.810128 -3.0438075 0 648600 -3.0439451 -3.0439451 1.0978734 1.2362778 -0.25483037 2.3121727 -3.0439451 0 648700 -3.0439552 -3.0439552 0.24782274 0.21640302 0.3981181 0.1289471 -3.0439552 0 648800 -3.0439578 -3.0439578 0.14849412 0.21922895 0.22599205 0.00026136865 -3.0439578 0 648900 -3.0439589 -3.0439589 0.16290951 0.3252918 0.20536434 -0.041927622 -3.0439589 0 649000 -3.0439594 -3.0439594 0.046192804 0.10552137 -0.024981823 0.05803886 -3.0439594 0 649100 -3.0439594 -3.0439594 0.00028198282 0.0001654234 0.00054940506 0.00013112001 -3.0439594 0 649200 -3.0439594 -3.0439594 0.00051282067 0.00034161762 -0.00016088075 0.0013577251 -3.0439594 0 649271 -3.0439594 -3.0439594 -5.1301643e-10 -3.8465691e-07 5.2577462e-07 -1.4265676e-07 -3.0439594 0 Loop time of 13.008 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 = -3.04380750407 -3.04395936878 -3.04395936878 Force two-norm initial, final = 0.0252774 2.34289e-08 Force max component initial, final = 0.0244555 6.09957e-09 Final line search alpha, max atom move = 0.5 3.04978e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.725 | 12.725 | 12.725 | 0.0 | 97.82 Neigh | 0.009407 | 0.009407 | 0.009407 | 0.0 | 0.07 Comm | 0.073834 | 0.073834 | 0.073834 | 0.0 | 0.57 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.01 Other | | 0.1987 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146775 ave 146775 max 146775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146775 Ave neighs/atom = 1265.3 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 : 649271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649271 -3.0456337 -3.0456337 -6.478466 0.65500487 -0.18600859 -19.904394 -3.0456337 0 649300 -3.0458081 -3.0458081 -0.45928736 -0.47616229 -1.3125484 0.41084865 -3.0458081 0 649400 -3.0458223 -3.0458223 -0.17788877 -0.55097758 -0.74556732 0.76287861 -3.0458223 0 649500 -3.0458259 -3.0458259 0.23739811 0.07939955 0.27810977 0.35468501 -3.0458259 0 649600 -3.0458265 -3.0458265 0.07301337 0.051088856 0.23006713 -0.06211588 -3.0458265 0 649700 -3.0458268 -3.0458268 -0.0009933203 0.028146371 -0.024400838 -0.0067254931 -3.0458268 0 649800 -3.0458268 -3.0458268 -0.013627875 -0.018192866 -0.03489484 0.01220408 -3.0458268 0 649900 -3.0458268 -3.0458268 -0.022811357 -0.030607361 -0.021141377 -0.016685332 -3.0458268 0 650000 -3.0458268 -3.0458268 0.0023412315 0.0032884 0.00064314397 0.0030921506 -3.0458268 0 650100 -3.0458268 -3.0458268 0.00021746387 0.00027834307 1.6536399e-05 0.00035751215 -3.0458268 0 650200 -3.0458268 -3.0458268 9.1439633e-05 -0.0001198025 0.00022963956 0.00016448183 -3.0458268 0 650215 -3.0458268 -3.0458268 -0.00016603088 -0.00015835391 -0.0002057903 -0.00013394842 -3.0458268 0 Loop time of 17.7881 on 1 procs for 944 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 = -3.04563372347 -3.04582679923 -3.04582679923 Force two-norm initial, final = 0.0282323 5.09252e-07 Force max component initial, final = 0.0273182 2.82309e-07 Final line search alpha, max atom move = 1 2.82309e-07 Iterations, force evaluations = 944 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.407 | 17.407 | 17.407 | 0.0 | 97.86 Neigh | 0.0094919 | 0.0094919 | 0.0094919 | 0.0 | 0.05 Comm | 0.099383 | 0.099383 | 0.099383 | 0.0 | 0.56 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.01 Other | | 0.2707 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146867 ave 146867 max 146867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146867 Ave neighs/atom = 1266.09 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 : 650215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650215 -3.0476849 -3.0476849 -7.081012 0.2992444 -0.075680485 -21.4666 -3.0476849 0 650300 -3.0479062 -3.0479062 -0.20712278 0.028111743 0.45188157 -1.1013617 -3.0479062 0 650400 -3.0479145 -3.0479145 -0.077752329 -0.3454894 -0.090396804 0.20262921 -3.0479145 0 650500 -3.047915 -3.047915 0.045895659 0.11792923 -0.019811926 0.039569676 -3.047915 0 650600 -3.0479151 -3.0479151 0.046287907 0.031290574 0.026044425 0.081528721 -3.0479151 0 650700 -3.0479151 -3.0479151 0.010959558 0.0091201984 0.012960451 0.010798026 -3.0479151 0 650800 -3.0479151 -3.0479151 0.0037029325 0.01408436 0.0085933296 -0.011568892 -3.0479151 0 650900 -3.0479151 -3.0479151 -0.0017309395 -0.00047673886 -0.00131756 -0.0033985196 -3.0479151 0 651000 -3.0479151 -3.0479151 0.00032611006 -2.6387165e-05 -0.00040893015 0.0014136475 -3.0479151 0 651100 -3.0479151 -3.0479151 0.00050717235 0.00037793336 0.00040909394 0.00073448975 -3.0479151 0 651129 -3.0479151 -3.0479151 0.00019807471 -0.00044995287 0.00060436987 0.00043980712 -3.0479151 0 Loop time of 17.0236 on 1 procs for 914 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 = -3.04768489494 -3.0479150957 -3.0479150957 Force two-norm initial, final = 0.0304464 1.28251e-06 Force max component initial, final = 0.0294467 8.28626e-07 Final line search alpha, max atom move = 1 8.28626e-07 Iterations, force evaluations = 914 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.647 | 16.647 | 16.647 | 0.0 | 97.79 Neigh | 0.019815 | 0.019815 | 0.019815 | 0.0 | 0.12 Comm | 0.09662 | 0.09662 | 0.09662 | 0.0 | 0.57 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.01 Other | | 0.2587 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146954 ave 146954 max 146954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146954 Ave neighs/atom = 1266.84 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 : 651129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651129 -3.049901 -3.049901 -7.4666671 -0.24885076 0.14351075 -22.294661 -3.049901 0 651200 -3.0501459 -3.0501459 0.021388754 -0.057465374 0.20418524 -0.082553609 -3.0501459 0 651300 -3.050153 -3.050153 -0.16744705 -0.054488712 -0.23937795 -0.2084745 -3.050153 0 651400 -3.0501541 -3.0501541 -0.014268727 0.041110261 -0.089102422 0.0051859789 -3.0501541 0 651500 -3.0501543 -3.0501543 0.050658089 0.051553149 0.052100426 0.048320691 -3.0501543 0 651600 -3.0501543 -3.0501543 0.00045409216 0.0043557055 0.0088968257 -0.011890255 -3.0501543 0 651700 -3.0501543 -3.0501543 -0.0055226535 -0.0051795442 -0.0049621055 -0.0064263107 -3.0501543 0 651800 -3.0501543 -3.0501543 -0.00047569416 -0.001828013 -0.0030866394 0.0034875699 -3.0501543 0 651900 -3.0501543 -3.0501543 0.00017404782 2.5089978e-05 0.00056599486 -6.8941365e-05 -3.0501543 0 652000 -3.0501543 -3.0501543 8.5842705e-05 0.00011371768 1.9898477e-06 0.00014182059 -3.0501543 0 652032 -3.0501543 -3.0501543 4.4503225e-06 3.1266657e-06 1.188104e-05 -1.6567382e-06 -3.0501543 0 Loop time of 16.817 on 1 procs for 903 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 = -3.04990096357 -3.05015433755 -3.05015433755 Force two-norm initial, final = 0.031632 2.15322e-08 Force max component initial, final = 0.0305654 1.62801e-08 Final line search alpha, max atom move = 1 1.62801e-08 Iterations, force evaluations = 903 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.453 | 16.453 | 16.453 | 0.0 | 97.84 Neigh | 0.012329 | 0.012329 | 0.012329 | 0.0 | 0.07 Comm | 0.094337 | 0.094337 | 0.094337 | 0.0 | 0.56 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.01 Other | | 0.2555 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147146 ave 147146 max 147146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147146 Ave neighs/atom = 1268.5 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 : 652032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652032 -3.0521633 -3.0521633 -7.4724419 -1.0288441 0.53088442 -21.919366 -3.0521633 0 652100 -3.0524075 -3.0524075 0.03329894 0.41568772 -0.73615531 0.42036441 -3.0524075 0 652200 -3.0524118 -3.0524118 -0.12586087 0.036542783 -0.075300461 -0.33882495 -3.0524118 0 652300 -3.0524121 -3.0524121 0.053403144 -0.046933285 0.16008347 0.047059248 -3.0524121 0 652400 -3.0524121 -3.0524121 -0.0032074149 -0.0033977083 -0.0028441117 -0.0033804249 -3.0524121 0 652500 -3.0524121 -3.0524121 0.0024755482 0.0010361248 -0.0017939524 0.0081844721 -3.0524121 0 652600 -3.0524121 -3.0524121 0.0052972799 0.0052834513 0.0074225586 0.0031858297 -3.0524121 0 652700 -3.0524121 -3.0524121 -2.0025825e-05 1.3261567e-05 0.00026521563 -0.00033855467 -3.0524121 0 652731 -3.0524121 -3.0524121 -0.00010921159 -0.0001045712 1.9407494e-06 -0.00022500432 -3.0524121 0 Loop time of 13.1046 on 1 procs for 699 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 = -3.05216334235 -3.05241210966 -3.05241210966 Force two-norm initial, final = 0.0311508 3.40697e-07 Force max component initial, final = 0.0300336 3.08323e-07 Final line search alpha, max atom move = 1 3.08323e-07 Iterations, force evaluations = 699 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.815 | 12.815 | 12.815 | 0.0 | 97.79 Neigh | 0.017408 | 0.017408 | 0.017408 | 0.0 | 0.13 Comm | 0.073497 | 0.073497 | 0.073497 | 0.0 | 0.56 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.01 Other | | 0.1979 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147138 ave 147138 max 147138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147138 Ave neighs/atom = 1268.43 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 : 652731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652731 -3.0542742 -3.0542742 -6.8450261 -1.947537 1.1311265 -19.718668 -3.0542742 0 652800 -3.054471 -3.054471 -0.2400184 -0.3660654 1.2036812 -1.557671 -3.054471 0 652900 -3.0544789 -3.0544789 0.029547862 0.054493819 0.074031453 -0.039881687 -3.0544789 0 653000 -3.0544791 -3.0544791 0.01944243 0.067719604 -0.026740154 0.01734784 -3.0544791 0 653100 -3.0544791 -3.0544791 -0.0099978482 -0.015020979 -0.014991875 1.9308909e-05 -3.0544791 0 653200 -3.0544791 -3.0544791 -0.0033748654 -0.011817738 -0.0053458297 0.0070389713 -3.0544791 0 653300 -3.0544791 -3.0544791 8.5164139e-05 -0.0026494941 -0.00099797851 0.003902965 -3.0544791 0 653400 -3.0544791 -3.0544791 0.00089844151 0.00027581578 -0.00040641156 0.0028259203 -3.0544791 0 653500 -3.0544791 -3.0544791 0.0003087814 -6.9375431e-05 0.00059102052 0.0004046991 -3.0544791 0 653600 -3.0544791 -3.0544791 0.00037433845 0.00050440992 0.00046510814 0.00015349728 -3.0544791 0 653700 -3.0544791 -3.0544791 -0.00010414856 -0.00018299377 2.5331991e-05 -0.00015478391 -3.0544791 0 653788 -3.0544791 -3.0544791 -1.2184245e-09 -9.6667609e-10 -4.8157635e-08 4.5469038e-08 -3.0544791 0 Loop time of 19.6367 on 1 procs for 1057 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 = -3.05427423988 -3.05447913147 -3.05447913147 Force two-norm initial, final = 0.0281791 5.36371e-09 Force max component initial, final = 0.0270033 1.42086e-09 Final line search alpha, max atom move = 0.5 7.10432e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.213 | 19.213 | 19.213 | 0.0 | 97.84 Neigh | 0.011466 | 0.011466 | 0.011466 | 0.0 | 0.06 Comm | 0.11076 | 0.11076 | 0.11076 | 0.0 | 0.56 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.01 Other | | 0.2995 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147190 ave 147190 max 147190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147190 Ave neighs/atom = 1268.88 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 : 653788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653788 -3.0559653 -3.0559653 -5.4298743 -2.9522614 1.9794783 -15.31684 -3.0559653 0 653800 -3.0560687 -3.0560687 -0.58225627 -1.0059155 1.0962369 -1.8370902 -3.0560687 0 653900 -3.0560908 -3.0560908 0.17100745 -0.20593253 -0.012661166 0.73161604 -3.0560908 0 654000 -3.0560924 -3.0560924 0.14570741 0.082578175 -0.013596584 0.36814063 -3.0560924 0 654100 -3.0560927 -3.0560927 0.066894491 0.10251513 0.046365247 0.051803099 -3.0560927 0 654200 -3.0560927 -3.0560927 -0.058203583 -0.077018914 -0.070977922 -0.026613912 -3.0560927 0 654300 -3.0560928 -3.0560928 0.0067832376 0.013407676 0.014265672 -0.0073236348 -3.0560928 0 654400 -3.0560928 -3.0560928 -8.296981e-06 -0.00013248274 -0.00020243516 0.00031002696 -3.0560928 0 654494 -3.0560928 -3.0560928 -1.6328775e-08 -3.8330593e-06 3.4275487e-06 3.5652433e-07 -3.0560928 0 Loop time of 13.1788 on 1 procs for 706 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 = -3.05596525004 -3.05609275025 -3.05609275025 Force two-norm initial, final = 0.0223304 2.13669e-08 Force max component initial, final = 0.0209653 5.24466e-09 Final line search alpha, max atom move = 0.5 2.62233e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.895 | 12.895 | 12.895 | 0.0 | 97.85 Neigh | 0.0098538 | 0.0098538 | 0.0098538 | 0.0 | 0.07 Comm | 0.073579 | 0.073579 | 0.073579 | 0.0 | 0.56 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.01 Other | | 0.1992 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147206 ave 147206 max 147206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147206 Ave neighs/atom = 1269.02 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 : 654494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654494 -3.0569708 -3.0569708 -3.2162248 -3.8119377 2.976881 -8.8136177 -3.0569708 0 654500 -3.0570042 -3.0570042 -0.84193164 -0.75784061 -0.98350268 -0.78445163 -3.0570042 0 654600 -3.0570194 -3.0570194 -0.36465655 -0.00073363499 -0.19875921 -0.89447679 -3.0570194 0 654700 -3.0570201 -3.0570201 -0.09576658 -0.097626209 -0.020851338 -0.16882219 -3.0570201 0 654800 -3.0570202 -3.0570202 0.040636641 0.096450638 0.0099035326 0.015555754 -3.0570202 0 654900 -3.0570203 -3.0570203 0.0052658338 0.014445203 0.031029151 -0.029676852 -3.0570203 0 655000 -3.0570204 -3.0570204 -0.0033246262 -0.0011247066 -0.0042238076 -0.0046253644 -3.0570204 0 655100 -3.0570204 -3.0570204 -2.4405167e-05 -3.3329297e-05 0.00031159741 -0.00035148362 -3.0570204 0 655135 -3.0570204 -3.0570204 0.00026008242 0.00037191322 0.00022485076 0.00018348329 -3.0570204 0 Loop time of 11.8819 on 1 procs for 641 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05697079662 -3.05702035015 -3.05702035015 Force two-norm initial, final = 0.0142598 6.71545e-07 Force max component initial, final = 0.0120595 5.08823e-07 Final line search alpha, max atom move = 1 5.08823e-07 Iterations, force evaluations = 641 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.627 | 11.627 | 11.627 | 0.0 | 97.86 Neigh | 0.0085549 | 0.0085549 | 0.0085549 | 0.0 | 0.07 Comm | 0.06659 | 0.06659 | 0.06659 | 0.0 | 0.56 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.01 Other | | 0.1787 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147206 ave 147206 max 147206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147206 Ave neighs/atom = 1269.02 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 : 655135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655135 -3.05716 -3.05716 -0.54896552 -4.335144 3.9330121 -1.2447648 -3.05716 0 655200 -3.0571708 -3.0571708 -0.045076327 0.15040288 -0.17762322 -0.10800863 -3.0571708 0 655300 -3.0571712 -3.0571712 0.0043281448 0.087697376 -0.12950243 0.054789487 -3.0571712 0 655400 -3.0571712 -3.0571712 0.0069522601 0.0087530307 -0.01574068 0.027844429 -3.0571712 0 655489 -3.0571712 -3.0571712 -4.51462e-05 -0.00017807489 0.00027284665 -0.00023021036 -3.0571712 0 Loop time of 6.66743 on 1 procs for 354 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05716001344 -3.05717122867 -3.05717122867 Force two-norm initial, final = 0.00837514 5.98202e-07 Force max component initial, final = 0.00593048 3.73176e-07 Final line search alpha, max atom move = 0.5 1.86588e-07 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5295 | 6.5295 | 6.5295 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036941 | 0.036941 | 0.036941 | 0.0 | 0.55 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.01 Other | | 0.1005 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147338 ave 147338 max 147338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147338 Ave neighs/atom = 1270.16 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 : 655489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655489 -3.0566229 -3.0566229 1.9129919 -4.4537675 4.5750893 5.617654 -3.0566229 0 655500 -3.0566405 -3.0566405 -0.3348527 -0.38413849 -0.43057344 -0.18984615 -3.0566405 0 655600 -3.0566438 -3.0566438 0.074382102 0.18284108 0.10922723 -0.068921998 -3.0566438 0 655700 -3.056644 -3.056644 -0.03155024 -0.059136054 -0.074385452 0.038870786 -3.056644 0 655800 -3.0566441 -3.0566441 -0.0070275267 0.01593107 0.0071770725 -0.044190723 -3.0566441 0 655900 -3.0566441 -3.0566441 -0.0018988677 -0.0017702358 -0.0014915599 -0.0024348075 -3.0566441 0 656000 -3.0566441 -3.0566441 0.00020232673 0.00020573514 0.00020091684 0.00020032822 -3.0566441 0 656100 -3.0566441 -3.0566441 -3.1970448e-07 -6.6060032e-07 -7.3152581e-07 4.3301269e-07 -3.0566441 0 656163 -3.0566441 -3.0566441 4.1799833e-07 4.0648182e-07 4.7847016e-07 3.6904302e-07 -3.0566441 0 Loop time of 12.4976 on 1 procs for 674 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 = -3.05662288349 -3.05664409728 -3.05664409728 Force two-norm initial, final = 0.0119139 9.97542e-10 Force max component initial, final = 0.00768469 6.54483e-10 Final line search alpha, max atom move = 1 6.54483e-10 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.234 | 12.234 | 12.234 | 0.0 | 97.89 Neigh | 0.0048499 | 0.0048499 | 0.0048499 | 0.0 | 0.04 Comm | 0.069499 | 0.069499 | 0.069499 | 0.0 | 0.56 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.01 Other | | 0.1878 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147366 ave 147366 max 147366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147366 Ave neighs/atom = 1270.4 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 : 656163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656163 -3.0556135 -3.0556135 3.6699615 -4.2330646 4.7585763 10.484373 -3.0556135 0 656200 -3.0556635 -3.0556635 0.15560248 1.1447894 0.82105999 -1.4990419 -3.0556635 0 656300 -3.0556654 -3.0556654 -0.015910496 -0.03499155 0.053910914 -0.066650852 -3.0556654 0 656400 -3.0556655 -3.0556655 0.013288554 0.036316209 0.0077213347 -0.0041718807 -3.0556655 0 656500 -3.0556655 -3.0556655 0.00093011325 0.00026371805 0.0012316804 0.0012949413 -3.0556655 0 656600 -3.0556655 -3.0556655 3.7662583e-05 -4.5740901e-05 6.6991984e-05 9.1736667e-05 -3.0556655 0 656700 -3.0556655 -3.0556655 1.4148789e-06 -2.4717847e-06 2.5135849e-06 4.2028364e-06 -3.0556655 0 656800 -3.0556655 -3.0556655 2.7147555e-07 -4.5626456e-07 1.076694e-06 1.939972e-07 -3.0556655 0 656900 -3.0556655 -3.0556655 -3.7094922e-08 -5.2706745e-08 -4.9539301e-08 -9.0387195e-09 -3.0556655 0 657000 -3.0556655 -3.0556655 1.4531397e-08 1.896414e-08 1.8003246e-08 6.6268059e-09 -3.0556655 0 657100 -3.0556655 -3.0556655 -1.4092838e-09 -2.2814084e-09 -2.1077575e-09 1.6131444e-10 -3.0556655 0 657200 -3.0556655 -3.0556655 2.4171078e-10 4.151116e-10 4.8995085e-10 -1.7993012e-10 -3.0556655 0 657218 -3.0556655 -3.0556655 1.8314156e-11 7.1725267e-12 6.414731e-12 4.1355212e-11 -3.0556655 0 Loop time of 19.5388 on 1 procs for 1055 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 = -3.05561354193 -3.0556654639 -3.0556654639 Force two-norm initial, final = 0.0172828 9.30903e-14 Force max component initial, final = 0.0143437 5.65749e-14 Final line search alpha, max atom move = 0.5 2.82875e-14 Iterations, force evaluations = 1055 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.123 | 19.123 | 19.123 | 0.0 | 97.87 Neigh | 0.0091801 | 0.0091801 | 0.0091801 | 0.0 | 0.05 Comm | 0.10917 | 0.10917 | 0.10917 | 0.0 | 0.56 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.01 Other | | 0.2956 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657218 -3.0544086 -3.0544086 4.5299553 -3.762525 4.5190446 12.833346 -3.0544086 0 657300 -3.0544798 -3.0544798 0.002578856 0.27997596 -0.1448011 -0.1274383 -3.0544798 0 657400 -3.0544811 -3.0544811 0.0065640368 0.068428528 -0.10335514 0.054618724 -3.0544811 0 657500 -3.0544814 -3.0544814 0.062588962 0.11138053 -0.042792148 0.1191785 -3.0544814 0 657600 -3.0544816 -3.0544816 0.042209195 -0.0081025719 0.065771232 0.068958925 -3.0544816 0 657700 -3.0544816 -3.0544816 0.0012557354 -0.0018135767 0.0077868646 -0.0022060819 -3.0544816 0 657800 -3.0544816 -3.0544816 -0.0022591803 -0.0023613144 -0.0026358124 -0.0017804141 -3.0544816 0 657900 -3.0544816 -3.0544816 0.00075426261 0.0014142359 -0.00092025218 0.0017688041 -3.0544816 0 658000 -3.0544816 -3.0544816 4.0661145e-05 0.00014651927 0.00011756245 -0.00014209829 -3.0544816 0 658033 -3.0544816 -3.0544816 9.9761719e-06 -1.3177478e-05 1.0594633e-06 4.2046531e-05 -3.0544816 0 Loop time of 15.1657 on 1 procs for 815 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 = -3.05440857428 -3.0544815631 -3.0544815631 Force two-norm initial, final = 0.0199392 6.67386e-08 Force max component initial, final = 0.0175611 5.75328e-08 Final line search alpha, max atom move = 1 5.75328e-08 Iterations, force evaluations = 815 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.833 | 14.833 | 14.833 | 0.0 | 97.81 Neigh | 0.014438 | 0.014438 | 0.014438 | 0.0 | 0.10 Comm | 0.086231 | 0.086231 | 0.086231 | 0.0 | 0.57 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.01 Other | | 0.2308 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 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 : 658033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658033 -3.0532133 -3.0532133 4.622609 -3.1919571 3.9791369 13.080647 -3.0532133 0 658100 -3.0532864 -3.0532864 -0.23880636 -0.39154504 -0.10077782 -0.22409623 -3.0532864 0 658200 -3.0532875 -3.0532875 -0.030445822 0.11020891 -0.13210178 -0.069444602 -3.0532875 0 658300 -3.0532875 -3.0532875 0.0069582944 0.005126193 0.010873737 0.0048749529 -3.0532875 0 658400 -3.0532875 -3.0532875 0.0025072183 0.022527239 -0.014557559 -0.00044802559 -3.0532875 0 658500 -3.0532875 -3.0532875 -0.00027307981 -0.0011925965 0.00049683322 -0.00012347616 -3.0532875 0 658600 -3.0532875 -3.0532875 -9.8847105e-08 1.0289224e-05 -1.0703116e-05 1.173509e-07 -3.0532875 0 658700 -3.0532875 -3.0532875 3.2790179e-07 -5.0372836e-06 3.5565752e-06 2.4644138e-06 -3.0532875 0 658737 -3.0532875 -3.0532875 1.0190442e-07 -1.5558958e-08 -8.1761724e-08 4.0303393e-07 -3.0532875 0 Loop time of 13.1214 on 1 procs for 704 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 = -3.05321327039 -3.0532875294 -3.0532875294 Force two-norm initial, final = 0.0198564 6.74928e-10 Force max component initial, final = 0.0179042 5.51628e-10 Final line search alpha, max atom move = 0.5 2.75814e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.838 | 12.838 | 12.838 | 0.0 | 97.84 Neigh | 0.00862 | 0.00862 | 0.00862 | 0.0 | 0.07 Comm | 0.073761 | 0.073761 | 0.073761 | 0.0 | 0.56 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.01 Other | | 0.1998 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147322 ave 147322 max 147322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147322 Ave neighs/atom = 1270.02 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 : 658737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658737 -3.0521506 -3.0521506 4.1855062 -2.6084722 3.2903955 11.874595 -3.0521506 0 658800 -3.0522103 -3.0522103 0.05053098 0.16969764 -0.007604878 -0.010499821 -3.0522103 0 658900 -3.0522115 -3.0522115 -0.021091584 -0.023049321 -0.045777283 0.0055518524 -3.0522115 0 659000 -3.0522115 -3.0522115 0.00069415702 -0.024409675 0.037017851 -0.010525705 -3.0522115 0 659100 -3.0522115 -3.0522115 0.0028865627 0.0022785578 0.0016992421 0.0046818881 -3.0522115 0 659131 -3.0522115 -3.0522115 6.753636e-05 0.00012838567 -8.5918003e-05 0.00016014142 -3.0522115 0 Loop time of 7.36277 on 1 procs for 394 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05215055407 -3.05221152777 -3.05221152777 Force two-norm initial, final = 0.0178244 4.98254e-07 Force max component initial, final = 0.0162579 2.19247e-07 Final line search alpha, max atom move = 0.5 1.09623e-07 Iterations, force evaluations = 394 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2016 | 7.2016 | 7.2016 | 0.0 | 97.81 Neigh | 0.008414 | 0.008414 | 0.008414 | 0.0 | 0.11 Comm | 0.041196 | 0.041196 | 0.041196 | 0.0 | 0.56 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.01 Other | | 0.111 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147350 ave 147350 max 147350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147350 Ave neighs/atom = 1270.26 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 : 659131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659131 -3.0512867 -3.0512867 3.4433998 -1.9917848 2.5488541 9.7731301 -3.0512867 0 659200 -3.0513265 -3.0513265 0.70640697 0.65557623 0.90917736 0.5544673 -3.0513265 0 659300 -3.0513282 -3.0513282 -0.15997504 -0.30038886 -0.043903901 -0.13563236 -3.0513282 0 659400 -3.0513284 -3.0513284 0.044221431 0.047103534 0.076306637 0.0092541225 -3.0513284 0 659500 -3.0513284 -3.0513284 -0.0029321191 0.010082869 -0.012942298 -0.0059369285 -3.0513284 0 659600 -3.0513285 -3.0513285 -0.0011877886 0.0010309661 -0.0030467137 -0.0015476181 -3.0513285 0 659700 -3.0513285 -3.0513285 -0.00072972528 -0.0024469386 -7.8713479e-05 0.00033647625 -3.0513285 0 659800 -3.0513285 -3.0513285 -4.9340831e-06 -8.5545207e-07 -1.6720133e-06 -1.2274784e-05 -3.0513285 0 659900 -3.0513285 -3.0513285 4.1943557e-06 -1.2173844e-06 1.5120446e-06 1.2288407e-05 -3.0513285 0 659977 -3.0513285 -3.0513285 1.9329888e-06 -3.7231818e-06 4.232778e-06 5.2893702e-06 -3.0513285 0 Loop time of 15.9718 on 1 procs for 846 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05128670254 -3.05132845682 -3.05132845682 Force two-norm initial, final = 0.0145774 1.06435e-08 Force max component initial, final = 0.0133842 7.24352e-09 Final line search alpha, max atom move = 1 7.24352e-09 Iterations, force evaluations = 846 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.633 | 15.633 | 15.633 | 0.0 | 97.88 Neigh | 0.0089397 | 0.0089397 | 0.0089397 | 0.0 | 0.06 Comm | 0.088601 | 0.088601 | 0.088601 | 0.0 | 0.55 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.01 Other | | 0.2402 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147482 ave 147482 max 147482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147482 Ave neighs/atom = 1271.4 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 : 659977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659977 -3.0506548 -3.0506548 2.5394529 -1.3939951 1.8027235 7.2096303 -3.0506548 0 660000 -3.0506761 -3.0506761 -1.1441189 -2.4000932 -0.28789868 -0.74436482 -3.0506761 0 660100 -3.0506779 -3.0506779 0.054156056 -0.07080091 -0.0063227062 0.23959178 -3.0506779 0 660200 -3.0506781 -3.0506781 0.023327553 -0.0019118379 -0.0073289202 0.079223417 -3.0506781 0 660300 -3.0506781 -3.0506781 0.019956114 -0.0039340888 0.0011107818 0.062691649 -3.0506781 0 660400 -3.0506781 -3.0506781 -0.013729825 -0.009575187 0.0059437736 -0.037558062 -3.0506781 0 660500 -3.0506781 -3.0506781 -0.0010194799 -0.0030690652 -0.0023899621 0.0024005875 -3.0506781 0 660600 -3.0506781 -3.0506781 0.0025277406 0.003438177 0.0013259978 0.002819047 -3.0506781 0 660683 -3.0506781 -3.0506781 -7.173168e-07 -1.3483791e-06 -3.8446336e-07 -4.1910798e-07 -3.0506781 0 Loop time of 13.3257 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0506547763 -3.05067809513 -3.05067809513 Force two-norm initial, final = 0.0107151 7.37361e-08 Force max component initial, final = 0.00987561 2.33556e-08 Final line search alpha, max atom move = 0.5 1.16778e-08 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.039 | 13.039 | 13.039 | 0.0 | 97.85 Neigh | 0.0096245 | 0.0096245 | 0.0096245 | 0.0 | 0.07 Comm | 0.074268 | 0.074268 | 0.074268 | 0.0 | 0.56 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.01 Other | | 0.2017 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147494 ave 147494 max 147494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147494 Ave neighs/atom = 1271.5 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 : 660683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660683 -3.0502704 -3.0502704 1.545551 -0.8245008 1.0759618 4.385192 -3.0502704 0 660700 -3.0502781 -3.0502781 -1.0799255 -1.2252987 -1.1827659 -0.831712 -3.0502781 0 660800 -3.0502797 -3.0502797 -0.10419794 -0.063361851 -0.072302372 -0.17692961 -3.0502797 0 660900 -3.0502799 -3.0502799 -0.023143014 -0.0018754234 -0.0062180431 -0.061335576 -3.0502799 0 661000 -3.0502799 -3.0502799 5.3267976e-05 0.041499557 0.033498683 -0.074838437 -3.0502799 0 661100 -3.0502799 -3.0502799 -0.00087217715 -0.0038359144 -0.00085397513 0.002073358 -3.0502799 0 661200 -3.0502799 -3.0502799 0.00089067655 0.001080144 6.5885005e-05 0.0015260007 -3.0502799 0 661247 -3.0502799 -3.0502799 2.4385913e-05 2.0816341e-05 2.3453189e-05 2.8888209e-05 -3.0502799 0 Loop time of 10.5533 on 1 procs for 564 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 = -3.05027040119 -3.05027989383 -3.05027989383 Force two-norm initial, final = 0.00652399 7.07332e-08 Force max component initial, final = 0.00600772 3.95766e-08 Final line search alpha, max atom move = 1 3.95766e-08 Iterations, force evaluations = 564 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.332 | 10.332 | 10.332 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059223 | 0.059223 | 0.059223 | 0.0 | 0.56 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.01 Other | | 0.161 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147390 ave 147390 max 147390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147390 Ave neighs/atom = 1270.6 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 : 661247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661247 -3.0501399 -3.0501399 0.53940571 -0.27283313 0.37098545 1.5200648 -3.0501399 0 661300 -3.050142 -3.050142 0.050568873 -0.016736185 0.092744013 0.075698792 -3.050142 0 661400 -3.0501421 -3.0501421 0.0090212195 0.021855532 0.0033090957 0.0018990308 -3.0501421 0 661500 -3.0501421 -3.0501421 0.0002183762 2.8686539e-05 0.00020728668 0.00041915537 -3.0501421 0 661600 -3.0501421 -3.0501421 1.409425e-05 0.00020863737 -0.00040242205 0.00023606744 -3.0501421 0 661618 -3.0501421 -3.0501421 2.2606741e-05 2.0897533e-05 2.3341748e-05 2.3580941e-05 -3.0501421 0 Loop time of 6.86912 on 1 procs for 371 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 = -3.05013994452 -3.0501421029 -3.0501421029 Force two-norm initial, final = 0.0023267 6.95204e-08 Force max component initial, final = 0.0020827 3.23091e-08 Final line search alpha, max atom move = 0.5 1.61546e-08 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7254 | 6.7254 | 6.7254 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038433 | 0.038433 | 0.038433 | 0.0 | 0.56 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.01 Other | | 0.1047 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147354 ave 147354 max 147354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147354 Ave neighs/atom = 1270.29 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 : 661618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661618 -3.0502652 -3.0502652 -0.45965226 0.25595944 -0.30877649 -1.3261397 -3.0502652 0 661700 -3.050267 -3.050267 0.039202307 0.017840373 0.061928735 0.037837813 -3.050267 0 661800 -3.0502671 -3.0502671 0.031871175 0.004487538 0.078403313 0.012722673 -3.0502671 0 661900 -3.0502671 -3.0502671 4.4628599e-05 -1.5863616e-05 0.0001749356 -2.5186183e-05 -3.0502671 0 661974 -3.0502671 -3.0502671 -9.8120229e-08 -1.224272e-06 5.2479959e-07 4.0511171e-07 -3.0502671 0 Loop time of 6.58511 on 1 procs for 356 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 = -3.05026517563 -3.05026710831 -3.05026710831 Force two-norm initial, final = 0.00204598 4.705e-08 Force max component initial, final = 0.00181706 1.06623e-08 Final line search alpha, max atom move = 0.5 5.33113e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4482 | 6.4482 | 6.4482 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036841 | 0.036841 | 0.036841 | 0.0 | 0.56 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.01 Other | | 0.09954 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147450 ave 147450 max 147450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147450 Ave neighs/atom = 1271.12 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 : 661974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661974 -3.0506442 -3.0506442 -1.4101449 0.7934709 -0.96694003 -4.0569655 -3.0506442 0 662000 -3.0506525 -3.0506525 0.039445559 0.027904191 0.021287731 0.069144755 -3.0506525 0 662100 -3.0506528 -3.0506528 -0.060170757 -0.0443254 -0.12288658 -0.013300296 -3.0506528 0 662200 -3.0506528 -3.0506528 -0.0061693462 -0.028548567 0.0014999894 0.0085405388 -3.0506528 0 662300 -3.0506529 -3.0506529 0.00034487211 -0.0021212363 -0.0001190886 0.0032749413 -3.0506529 0 662330 -3.0506529 -3.0506529 2.831774e-05 2.5312682e-05 2.7076292e-06 5.6932908e-05 -3.0506529 0 Loop time of 6.61728 on 1 procs for 356 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05064421079 -3.05065285037 -3.05065285037 Force two-norm initial, final = 0.00603386 8.30087e-07 Force max component initial, final = 0.00555864 1.88739e-07 Final line search alpha, max atom move = 0.5 9.43693e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4792 | 6.4792 | 6.4792 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037122 | 0.037122 | 0.037122 | 0.0 | 0.56 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Other | | 0.1004 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147390 ave 147390 max 147390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147390 Ave neighs/atom = 1270.6 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 : 662330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662330 -3.0512699 -3.0512699 -2.3182928 1.2844339 -1.6303903 -6.6089221 -3.0512699 0 662400 -3.051291 -3.051291 0.17065363 0.20130153 -0.048672088 0.35933146 -3.051291 0 662500 -3.0512913 -3.0512913 -0.010952486 -0.0080104114 -0.0064440538 -0.018402994 -3.0512913 0 662600 -3.0512913 -3.0512913 -0.0024662729 -0.0039338441 -0.0028178509 -0.00064712377 -3.0512913 0 662700 -3.0512913 -3.0512913 -0.00010868932 -0.00017338523 -5.297e-05 -9.9712739e-05 -3.0512913 0 662800 -3.0512913 -3.0512913 1.8375857e-05 2.7284691e-05 5.515176e-06 2.2327702e-05 -3.0512913 0 662900 -3.0512913 -3.0512913 -3.5914939e-06 -4.1591934e-06 -2.3099767e-06 -4.3053115e-06 -3.0512913 0 663000 -3.0512913 -3.0512913 1.5806722e-06 1.0964561e-06 1.141145e-06 2.5044156e-06 -3.0512913 0 663036 -3.0512913 -3.0512913 1.2007484e-09 6.0007674e-10 1.5051476e-09 1.4970209e-09 -3.0512913 0 Loop time of 13.0174 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 = -3.05126989205 -3.05129130588 -3.05129130588 Force two-norm initial, final = 0.00981687 5.10207e-11 Force max component initial, final = 0.00905432 9.87206e-12 Final line search alpha, max atom move = 0.5 4.93603e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.743 | 12.743 | 12.743 | 0.0 | 97.89 Neigh | 0.004204 | 0.004204 | 0.004204 | 0.0 | 0.03 Comm | 0.072923 | 0.072923 | 0.072923 | 0.0 | 0.56 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.01 Other | | 0.1962 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147530 ave 147530 max 147530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147530 Ave neighs/atom = 1271.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663036 -3.0521256 -3.0521256 -3.1042789 1.8135048 -2.2648985 -8.8614429 -3.0521256 0 663100 -3.0521614 -3.0521614 0.42959768 0.21506376 0.56429842 0.50943086 -3.0521614 0 663200 -3.0521636 -3.0521636 0.072668023 0.26263231 0.1849655 -0.22959374 -3.0521636 0 663300 -3.0521639 -3.0521639 -0.058842426 0.00011625224 -0.065698706 -0.11094482 -3.0521639 0 663400 -3.0521639 -3.0521639 0.0039903033 0.012013105 0.010074422 -0.010116617 -3.0521639 0 663500 -3.0521639 -3.0521639 -0.0076558282 -0.026033286 -0.021729062 0.024794864 -3.0521639 0 663600 -3.0521639 -3.0521639 0.00013351732 0.0029698731 0.0025799426 -0.0051492638 -3.0521639 0 663700 -3.0521639 -3.0521639 0.00010139087 -0.0014903538 -0.0013144992 0.0031090256 -3.0521639 0 663800 -3.0521639 -3.0521639 -0.00025031934 0.00014193199 -0.00031378966 -0.00057910034 -3.0521639 0 663900 -3.0521639 -3.0521639 -3.5389252e-06 -1.3411784e-06 -8.6475569e-06 -6.2804019e-07 -3.0521639 0 664000 -3.0521639 -3.0521639 -5.3005956e-09 -8.6780857e-09 -1.1161822e-09 -6.1075188e-09 -3.0521639 0 664052 -3.0521639 -3.0521639 -5.8664936e-09 -4.0451544e-09 -1.3292529e-08 -2.6179689e-10 -3.0521639 0 Loop time of 18.9388 on 1 procs for 1016 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.052125589 -3.05216394621 -3.05216394621 Force two-norm initial, final = 0.0132027 2.07002e-11 Force max component initial, final = 0.0121384 1.82048e-11 Final line search alpha, max atom move = 1 1.82048e-11 Iterations, force evaluations = 1016 2029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.539 | 18.539 | 18.539 | 0.0 | 97.89 Neigh | 0.0041811 | 0.0041811 | 0.0041811 | 0.0 | 0.02 Comm | 0.10659 | 0.10659 | 0.10659 | 0.0 | 0.56 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.01 Other | | 0.2878 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147538 ave 147538 max 147538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147538 Ave neighs/atom = 1271.88 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664052 -3.0531765 -3.0531765 -3.7567988 2.3039971 -2.8892772 -10.685116 -3.0531765 0 664100 -3.0532275 -3.0532275 0.87920653 0.89330797 0.20601495 1.5382967 -3.0532275 0 664200 -3.0532318 -3.0532318 -0.037223545 0.022190322 -0.52792616 0.3940652 -3.0532318 0 664300 -3.0532324 -3.0532324 -0.13872643 -0.13771758 -0.15783991 -0.12062181 -3.0532324 0 664400 -3.0532324 -3.0532324 -0.011189728 0.0017106746 0.03884992 -0.074129779 -3.0532324 0 664500 -3.0532325 -3.0532325 0.003445953 0.0063540798 0.0094534088 -0.0054696295 -3.0532325 0 664600 -3.0532325 -3.0532325 -0.0072624083 -0.016942225 0.0032107102 -0.0080557101 -3.0532325 0 664700 -3.0532325 -3.0532325 0.00030671339 0.00023528205 0.00022935055 0.00045550757 -3.0532325 0 664758 -3.0532325 -3.0532325 5.6872323e-07 6.6140662e-07 -1.3278228e-06 2.3725859e-06 -3.0532325 0 Loop time of 13.063 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 = -3.05317646812 -3.05323246766 -3.05323246766 Force two-norm initial, final = 0.0159975 7.35096e-08 Force max component initial, final = 0.0146334 1.69121e-08 Final line search alpha, max atom move = 0.5 8.45606e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.78 | 12.78 | 12.78 | 0.0 | 97.84 Neigh | 0.0098376 | 0.0098376 | 0.0098376 | 0.0 | 0.08 Comm | 0.073492 | 0.073492 | 0.073492 | 0.0 | 0.56 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.01 Other | | 0.1982 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147378 ave 147378 max 147378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147378 Ave neighs/atom = 1270.5 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 : 664758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664758 -3.0543558 -3.0543558 -4.1352983 2.7980723 -3.4750535 -11.728914 -3.0543558 0 664800 -3.054417 -3.054417 -0.07994926 0.59887622 -1.4591825 0.6204585 -3.054417 0 664900 -3.0544232 -3.0544232 -0.11471366 -0.27487691 0.23705984 -0.30632391 -3.0544232 0 665000 -3.0544242 -3.0544242 0.083544275 0.026720107 0.077555218 0.1463575 -3.0544242 0 665100 -3.0544243 -3.0544243 0.0066322227 0.049374604 0.0032675144 -0.03274545 -3.0544243 0 665200 -3.0544243 -3.0544243 0.022846976 0.00029117436 0.040890086 0.027359668 -3.0544243 0 665300 -3.0544243 -3.0544243 0.0067559978 -0.011608158 0.019316779 0.012559372 -3.0544243 0 665400 -3.0544243 -3.0544243 0.00097659716 -0.0021923995 0.0025070563 0.0026151347 -3.0544243 0 665500 -3.0544243 -3.0544243 0.00017560776 0.0001996826 0.00056423616 -0.00023709548 -3.0544243 0 665600 -3.0544243 -3.0544243 -7.7615695e-05 -0.00079703686 -0.00029691305 0.00086110283 -3.0544243 0 665700 -3.0544243 -3.0544243 -7.1516437e-05 5.0476056e-05 6.1007016e-05 -0.00032603238 -3.0544243 0 665800 -3.0544243 -3.0544243 1.1271017e-06 5.1303882e-07 4.5711977e-07 2.4111465e-06 -3.0544243 0 665815 -3.0544243 -3.0544243 1.0018575e-10 5.5710845e-09 -1.2052839e-08 6.7823119e-09 -3.0544243 0 Loop time of 19.5629 on 1 procs for 1057 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 = -3.05435583896 -3.05442432836 -3.05442432836 Force two-norm initial, final = 0.0177445 6.7855e-10 Force max component initial, final = 0.0160588 1.5738e-10 Final line search alpha, max atom move = 0.5 7.86901e-11 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.147 | 19.147 | 19.147 | 0.0 | 97.87 Neigh | 0.009342 | 0.009342 | 0.009342 | 0.0 | 0.05 Comm | 0.10955 | 0.10955 | 0.10955 | 0.0 | 0.56 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.01 Other | | 0.2953 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147438 ave 147438 max 147438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147438 Ave neighs/atom = 1271.02 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 : 665815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665815 -3.0555465 -3.0555465 -4.068437 3.3296803 -3.9606002 -11.574391 -3.0555465 0 665900 -3.0556127 -3.0556127 0.42774956 1.1961406 -0.29744056 0.38454867 -3.0556127 0 666000 -3.0556145 -3.0556145 0.029974327 0.056687548 0.058530592 -0.025295159 -3.0556145 0 666100 -3.0556146 -3.0556146 0.036771846 -0.019681581 0.033548809 0.096448309 -3.0556146 0 666200 -3.0556146 -3.0556146 -0.0044604223 -3.7822392e-05 -0.0098276315 -0.0035158128 -3.0556146 0 666300 -3.0556146 -3.0556146 -0.00058441207 1.7606981e-05 -0.0010555012 -0.00071534203 -3.0556146 0 666314 -3.0556146 -3.0556146 -0.00034796407 -0.00075890455 8.1711287e-05 -0.00036669893 -3.0556146 0 Loop time of 9.4429 on 1 procs for 499 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05554649793 -3.0556146063 -3.0556146063 Force two-norm initial, final = 0.0179079 1.59972e-06 Force max component initial, final = 0.0158428 1.03832e-06 Final line search alpha, max atom move = 1 1.03832e-06 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2376 | 9.2376 | 9.2376 | 0.0 | 97.83 Neigh | 0.0085979 | 0.0085979 | 0.0085979 | 0.0 | 0.09 Comm | 0.053235 | 0.053235 | 0.053235 | 0.0 | 0.56 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.01 Other | | 0.1427 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147378 ave 147378 max 147378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147378 Ave neighs/atom = 1270.5 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 : 666314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666314 -3.0565616 -3.0565616 -3.4008167 3.8129989 -4.2999177 -9.7155314 -3.0565616 0 666400 -3.05661 -3.05661 -0.30021288 -0.25865628 -0.095814526 -0.54616785 -3.05661 0 666500 -3.0566114 -3.0566114 0.025505484 -0.061771174 -0.037153044 0.17544067 -3.0566114 0 666600 -3.0566115 -3.0566115 0.040954435 0.083439766 0.049860742 -0.010437202 -3.0566115 0 666700 -3.0566115 -3.0566115 -0.0093849261 -0.034408708 0.060687424 -0.054433495 -3.0566115 0 666800 -3.0566115 -3.0566115 0.0041131019 0.0020666928 0.0042536197 0.0060189934 -3.0566115 0 666900 -3.0566115 -3.0566115 -7.0567755e-05 -0.00011475484 -9.3426664e-05 -3.5217652e-06 -3.0566115 0 667000 -3.0566115 -3.0566115 4.0715753e-06 1.2545781e-05 1.8677555e-06 -2.1988111e-06 -3.0566115 0 667035 -3.0566115 -3.0566115 -1.0196179e-06 -2.5482068e-06 -3.4029799e-06 2.892333e-06 -3.0566115 0 Loop time of 13.7461 on 1 procs for 721 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05656158363 -3.05661151865 -3.05661151865 Force two-norm initial, final = 0.0159029 8.94551e-09 Force max component initial, final = 0.0132949 4.65638e-09 Final line search alpha, max atom move = 0.5 2.32819e-09 Iterations, force evaluations = 721 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.449 | 13.449 | 13.449 | 0.0 | 97.84 Neigh | 0.0087159 | 0.0087159 | 0.0087159 | 0.0 | 0.06 Comm | 0.077595 | 0.077595 | 0.077595 | 0.0 | 0.56 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.01 Other | | 0.2094 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147166 ave 147166 max 147166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147166 Ave neighs/atom = 1268.67 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 : 667035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667035 -3.0571488 -3.0571488 -1.8768095 4.2121703 -4.3235658 -5.5190331 -3.0571488 0 667100 -3.0571695 -3.0571695 0.034618182 -0.22113788 0.26853028 0.056462149 -3.0571695 0 667200 -3.0571702 -3.0571702 0.015577091 0.073840075 -0.0047824958 -0.022326307 -3.0571702 0 667300 -3.0571703 -3.0571703 0.002871165 0.0022422956 0.0077751281 -0.0014039286 -3.0571703 0 667400 -3.0571703 -3.0571703 0.0012232518 -0.00094499129 0.00098402197 0.0036307248 -3.0571703 0 667500 -3.0571703 -3.0571703 -0.0048131765 -0.0032634938 -0.0033592825 -0.0078167533 -3.0571703 0 667600 -3.0571703 -3.0571703 -0.0020544831 -0.0036481523 -0.0030691182 0.00055382113 -3.0571703 0 667700 -3.0571703 -3.0571703 0.00072117853 0.00033057774 0.00036737329 0.0014655846 -3.0571703 0 667800 -3.0571703 -3.0571703 0.0021297823 0.00095507822 0.0031914777 0.0022427911 -3.0571703 0 667900 -3.0571703 -3.0571703 -0.00029269667 -0.00078980454 -0.00046991029 0.00038162482 -3.0571703 0 668000 -3.0571703 -3.0571703 -1.9587585e-05 3.9131715e-05 -8.4569407e-05 -1.3325063e-05 -3.0571703 0 668097 -3.0571703 -3.0571703 2.7125578e-07 5.9168934e-06 4.6748735e-06 -9.7779996e-06 -3.0571703 0 Loop time of 19.5276 on 1 procs for 1062 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 = -3.05714884742 -3.05717027802 -3.05717027802 Force two-norm initial, final = 0.0114547 2.4245e-08 Force max component initial, final = 0.00755072 1.33781e-08 Final line search alpha, max atom move = 0.5 6.68903e-09 Iterations, force evaluations = 1062 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.108 | 19.108 | 19.108 | 0.0 | 97.85 Neigh | 0.0097418 | 0.0097418 | 0.0097418 | 0.0 | 0.05 Comm | 0.11038 | 0.11038 | 0.11038 | 0.0 | 0.57 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.01 Other | | 0.2977 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147166 ave 147166 max 147166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147166 Ave neighs/atom = 1268.67 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 : 668097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668097 -3.0570496 -3.0570496 0.47240878 4.3623236 -3.992971 1.0478737 -3.0570496 0 668100 -3.0570538 -3.0570538 -0.60804639 -6.1278375 -0.59966247 4.9033608 -3.0570538 0 668200 -3.0570601 -3.0570601 0.14887967 0.13734226 -0.044967286 0.35426403 -3.0570601 0 668300 -3.0570604 -3.0570604 0.0047891256 0.028516468 0.033511343 -0.047660434 -3.0570604 0 668400 -3.0570605 -3.0570605 -0.0035617358 -0.0057800295 -0.0033698006 -0.0015353774 -3.0570605 0 668500 -3.0570605 -3.0570605 0.00044795185 0.0007009983 0.0017807461 -0.0011378889 -3.0570605 0 668573 -3.0570605 -3.0570605 3.2848481e-05 4.9632559e-05 8.9915934e-05 -4.1003049e-05 -3.0570605 0 Loop time of 8.75892 on 1 procs for 476 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05704963725 -3.05706046228 -3.05706046228 Force two-norm initial, final = 0.00840372 1.67763e-07 Force max component initial, final = 0.0059675 1.23027e-07 Final line search alpha, max atom move = 0.5 6.15133e-08 Iterations, force evaluations = 476 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5766 | 8.5766 | 8.5766 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048892 | 0.048892 | 0.048892 | 0.0 | 0.56 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.01 Other | | 0.1327 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 668573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668573 -3.0561237 -3.0561237 3.4058427 4.1907943 -3.2798935 9.3066274 -3.0561237 0 668600 -3.0561697 -3.0561697 -0.272355 -0.072898483 -0.27173714 -0.47242938 -3.0561697 0 668700 -3.0561733 -3.0561733 -0.078297046 -0.21530143 -0.0079388975 -0.01165081 -3.0561733 0 668800 -3.0561737 -3.0561737 0.11424885 0.06282071 -0.00036959338 0.28029543 -3.0561737 0 668900 -3.0561737 -3.0561737 0.026052107 -0.00092085973 0.035744842 0.043332338 -3.0561737 0 669000 -3.0561737 -3.0561737 0.0021328346 0.0073709594 0.0016025342 -0.00257499 -3.0561737 0 669100 -3.0561737 -3.0561737 0.0011616561 0.0021703014 -0.00034174267 0.0016564095 -3.0561737 0 669200 -3.0561737 -3.0561737 0.00013969731 -0.0008375564 0.00057912624 0.00067752209 -3.0561737 0 669300 -3.0561737 -3.0561737 2.0554685e-05 -1.1741747e-05 -6.9865935e-05 0.00014327174 -3.0561737 0 669400 -3.0561737 -3.0561737 1.2123846e-05 -1.190119e-05 1.6295287e-06 4.66432e-05 -3.0561737 0 669500 -3.0561737 -3.0561737 1.1875151e-06 5.2611469e-07 -6.5634833e-07 3.6927788e-06 -3.0561737 0 669600 -3.0561737 -3.0561737 4.1936561e-08 -1.4876535e-08 1.5237764e-08 1.2544846e-07 -3.0561737 0 669700 -3.0561737 -3.0561737 -1.2190084e-08 -1.7502784e-09 -3.3634679e-10 -3.4483625e-08 -3.0561737 0 669723 -3.0561737 -3.0561737 1.2997707e-08 2.3912546e-08 1.2536608e-08 2.5439654e-09 -3.0561737 0 Loop time of 21.4186 on 1 procs for 1150 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05612367926 -3.0561737366 -3.0561737366 Force two-norm initial, final = 0.0152248 3.74648e-11 Force max component initial, final = 0.0127315 3.27156e-11 Final line search alpha, max atom move = 1 3.27156e-11 Iterations, force evaluations = 1150 2295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.963 | 20.963 | 20.963 | 0.0 | 97.87 Neigh | 0.0083499 | 0.0083499 | 0.0083499 | 0.0 | 0.04 Comm | 0.11995 | 0.11995 | 0.11995 | 0.0 | 0.56 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.01 Other | | 0.3254 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147238 ave 147238 max 147238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147238 Ave neighs/atom = 1269.29 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 : 669723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669723 -3.0544535 -3.0544535 6.1933372 3.5029735 -2.3480312 17.425069 -3.0544535 0 669800 -3.0545877 -3.0545877 -0.13408937 -0.47757923 -0.84578393 0.92109505 -3.0545877 0 669900 -3.0545907 -3.0545907 0.096176409 0.089027557 0.096054204 0.10344747 -3.0545907 0 670000 -3.0545908 -3.0545908 0.091593276 0.093103768 0.060610983 0.12106508 -3.0545908 0 670100 -3.0545909 -3.0545909 0.0034880976 -0.00075768522 0.0077966881 0.0034252898 -3.0545909 0 670200 -3.0545909 -3.0545909 -0.00081683446 -0.0012049401 -0.00051224119 -0.00073332209 -3.0545909 0 670273 -3.0545909 -3.0545909 -5.1811512e-05 -1.8212575e-05 -7.7680133e-05 -5.9541828e-05 -3.0545909 0 Loop time of 10.2725 on 1 procs for 550 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 = -3.05445346243 -3.05459092329 -3.05459092329 Force two-norm initial, final = 0.0254877 1.4263e-07 Force max component initial, final = 0.0238421 1.06333e-07 Final line search alpha, max atom move = 1 1.06333e-07 Iterations, force evaluations = 550 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.046 | 10.046 | 10.046 | 0.0 | 97.79 Neigh | 0.012597 | 0.012597 | 0.012597 | 0.0 | 0.12 Comm | 0.057785 | 0.057785 | 0.057785 | 0.0 | 0.56 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.01 Other | | 0.1556 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147058 ave 147058 max 147058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147058 Ave neighs/atom = 1267.74 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 : 670273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670273 -3.052309 -3.052309 8.2452858 2.4905068 -1.4502095 23.69556 -3.052309 0 670300 -3.0525218 -3.0525218 -0.56096899 0.4551474 -1.4582946 -0.67975975 -3.0525218 0 670400 -3.0525366 -3.0525366 0.21351215 0.30344343 0.051609855 0.28548317 -3.0525366 0 670500 -3.0525382 -3.0525382 0.30911534 0.11193601 0.58430237 0.23110765 -3.0525382 0 670600 -3.0525393 -3.0525393 0.13154719 0.24508587 -0.015272299 0.16482799 -3.0525393 0 670700 -3.0525402 -3.0525402 0.021326475 0.050697853 0.045839417 -0.032557845 -3.0525402 0 670800 -3.0525402 -3.0525402 -0.026796443 -0.035287575 -0.038215537 -0.0068862165 -3.0525402 0 670900 -3.0525402 -3.0525402 0.0045206654 0.0039571927 0.0044190194 0.005185784 -3.0525402 0 670977 -3.0525402 -3.0525402 -4.8548405e-06 2.3005259e-05 2.3638783e-05 -6.1208564e-05 -3.0525402 0 Loop time of 13.0083 on 1 procs for 704 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 = -3.05230904835 -3.05254023331 -3.05254023331 Force two-norm initial, final = 0.0339132 1.39549e-07 Force max component initial, final = 0.0324332 8.3771e-08 Final line search alpha, max atom move = 0.5 4.18855e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.722 | 12.722 | 12.722 | 0.0 | 97.80 Neigh | 0.014515 | 0.014515 | 0.014515 | 0.0 | 0.11 Comm | 0.073729 | 0.073729 | 0.073729 | 0.0 | 0.57 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 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: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147034 ave 147034 max 147034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147034 Ave neighs/atom = 1267.53 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 : 670977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670977 -3.049997 -3.049997 9.2648753 1.3731403 -0.71521288 27.136699 -3.049997 0 671000 -3.0502608 -3.0502608 0.39868263 1.2660039 -1.0980951 1.0281391 -3.0502608 0 671100 -3.0502852 -3.0502852 -0.095250672 -0.056152309 -0.1598657 -0.069734005 -3.0502852 0 671200 -3.0502854 -3.0502854 -0.0049559949 -0.1036027 0.042706031 0.046028683 -3.0502854 0 671300 -3.0502854 -3.0502854 0.0097321921 0.012938719 0.011552161 0.0047056968 -3.0502854 0 671400 -3.0502854 -3.0502854 0.001277594 0.0024744778 0.00042110227 0.0009372019 -3.0502854 0 671500 -3.0502854 -3.0502854 0.0002351052 0.00035008252 0.00010402283 0.00025121026 -3.0502854 0 671600 -3.0502854 -3.0502854 0.00032346515 0.00033479986 0.00023296172 0.00040263385 -3.0502854 0 671700 -3.0502854 -3.0502854 3.9143699e-06 -0.00021932516 7.694215e-05 0.00015412612 -3.0502854 0 671800 -3.0502854 -3.0502854 -1.5657357e-06 -1.2770733e-06 1.1916726e-06 -4.6118066e-06 -3.0502854 0 671900 -3.0502854 -3.0502854 1.5805099e-08 1.1329386e-08 2.1298083e-08 1.4787827e-08 -3.0502854 0 672000 -3.0502854 -3.0502854 -4.9021841e-10 -3.2000449e-09 7.2437619e-10 1.0050135e-09 -3.0502854 0 672035 -3.0502854 -3.0502854 1.7958166e-11 -2.1110015e-12 3.482068e-11 2.1164819e-11 -3.0502854 0 Loop time of 19.845 on 1 procs for 1058 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 = -3.04999704334 -3.05028536994 -3.05028536994 Force two-norm initial, final = 0.038596 1.34433e-13 Force max component initial, final = 0.0371609 4.77081e-14 Final line search alpha, max atom move = 0.5 2.38541e-14 Iterations, force evaluations = 1058 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.413 | 19.413 | 19.413 | 0.0 | 97.82 Neigh | 0.014955 | 0.014955 | 0.014955 | 0.0 | 0.08 Comm | 0.11226 | 0.11226 | 0.11226 | 0.0 | 0.57 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.01 Other | | 0.3033 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146958 ave 146958 max 146958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146958 Ave neighs/atom = 1266.88 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 : 672035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672035 -3.0477428 -3.0477428 9.344586 0.36610034 -0.23397149 27.901629 -3.0477428 0 672100 -3.0480307 -3.0480307 0.1483981 0.34660998 -0.02446476 0.12304908 -3.0480307 0 672200 -3.0480394 -3.0480394 -0.0066962795 0.15335863 -0.16902229 -0.0044251815 -3.0480394 0 672300 -3.0480396 -3.0480396 -0.027255041 -0.079346113 9.6638932e-05 -0.0025156476 -3.0480396 0 672400 -3.0480397 -3.0480397 0.016799834 -0.034070407 0.055931588 0.028538321 -3.0480397 0 672500 -3.0480397 -3.0480397 -0.0038631963 -0.0055910476 -0.010803978 0.0048054366 -3.0480397 0 672600 -3.0480397 -3.0480397 -0.00083521581 0.0017588232 -0.00033676377 -0.0039277068 -3.0480397 0 672700 -3.0480397 -3.0480397 0.0016280792 0.00060731102 0.0036473475 0.00062957917 -3.0480397 0 672800 -3.0480397 -3.0480397 -0.00019176681 -0.00011110683 -0.00035210955 -0.00011208404 -3.0480397 0 672900 -3.0480397 -3.0480397 -2.9280449e-05 -6.1013107e-05 3.1726689e-05 -5.8554929e-05 -3.0480397 0 673000 -3.0480397 -3.0480397 4.6256205e-07 1.0765139e-07 9.9025601e-07 2.8977875e-07 -3.0480397 0 673098 -3.0480397 -3.0480397 1.7840746e-11 2.0526174e-10 -7.0731553e-11 -8.1007946e-11 -3.0480397 0 Loop time of 19.7454 on 1 procs for 1063 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 = -3.04774280105 -3.04803969927 -3.04803969927 Force two-norm initial, final = 0.0396086 5.38629e-12 Force max component initial, final = 0.0382293 1.15284e-12 Final line search alpha, max atom move = 0.5 5.76418e-13 Iterations, force evaluations = 1063 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.314 | 19.314 | 19.314 | 0.0 | 97.82 Neigh | 0.017202 | 0.017202 | 0.017202 | 0.0 | 0.09 Comm | 0.11142 | 0.11142 | 0.11142 | 0.0 | 0.56 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.01 Other | | 0.3009 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146878 ave 146878 max 146878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146878 Ave neighs/atom = 1266.19 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673098 -3.0456701 -3.0456701 8.8329187 -0.35384788 0.056381881 26.796222 -3.0456701 0 673100 -3.0456884 -3.0456884 0.54789906 2.8521428 2.8616252 -4.0700708 -3.0456884 0 673200 -3.0459386 -3.0459386 -0.59705652 0.38214068 -1.150139 -1.0231712 -3.0459386 0 673300 -3.0459398 -3.0459398 -0.11579782 -0.014300131 -0.27256689 -0.060526423 -3.0459398 0 673400 -3.0459399 -3.0459399 0.029206577 -0.0022641634 0.05562588 0.034258015 -3.0459399 0 673500 -3.0459399 -3.0459399 -0.00023899453 0.0017334997 -0.0038512179 0.0014007346 -3.0459399 0 673600 -3.0459399 -3.0459399 -3.7938436e-05 4.1345191e-05 0.00047721864 -0.00063237914 -3.0459399 0 673700 -3.0459399 -3.0459399 -2.092314e-06 -1.9313829e-06 -3.2979211e-05 2.8633652e-05 -3.0459399 0 673800 -3.0459399 -3.0459399 -6.0381692e-07 -9.4989632e-07 -3.0089338e-07 -5.6066107e-07 -3.0459399 0 673804 -3.0459399 -3.0459399 9.4448857e-10 -5.3824531e-08 -7.4042134e-08 1.3070013e-07 -3.0459399 0 Loop time of 13.0748 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 = -3.04567006484 -3.04593989527 -3.04593989527 Force two-norm initial, final = 0.0380201 5.79735e-10 Force max component initial, final = 0.0367358 1.79174e-10 Final line search alpha, max atom move = 0.5 8.95868e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.785 | 12.785 | 12.785 | 0.0 | 97.78 Neigh | 0.018235 | 0.018235 | 0.018235 | 0.0 | 0.14 Comm | 0.073375 | 0.073375 | 0.073375 | 0.0 | 0.56 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.01 Other | | 0.1969 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146795 ave 146795 max 146795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146795 Ave neighs/atom = 1265.47 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 : 673804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673804 -3.0438338 -3.0438338 7.9515389 -0.84391657 0.20617416 24.492359 -3.0438338 0 673900 -3.0440581 -3.0440581 -0.015834728 0.019519119 -0.12765508 0.060631779 -3.0440581 0 674000 -3.0440585 -3.0440585 -0.010921475 -0.032457723 0.029588555 -0.029895256 -3.0440585 0 674100 -3.0440586 -3.0440586 0.0019270638 0.0014897535 0.00160887 0.0026825681 -3.0440586 0 674200 -3.0440586 -3.0440586 -0.0010365932 -0.00085995713 -0.0013127024 -0.00093712004 -3.0440586 0 674300 -3.0440586 -3.0440586 -0.0001777339 -0.00037529319 -0.00015018091 -7.7275929e-06 -3.0440586 0 674400 -3.0440586 -3.0440586 -3.3930647e-05 -0.00024029026 -0.00021997115 0.00035846948 -3.0440586 0 674500 -3.0440586 -3.0440586 9.1951697e-06 1.1261637e-05 -7.5478213e-06 2.3871693e-05 -3.0440586 0 674511 -3.0440586 -3.0440586 1.4724244e-07 2.2635131e-07 1.4941672e-07 6.5959281e-08 -3.0440586 0 Loop time of 12.9811 on 1 procs for 707 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04383384699 -3.04405855664 -3.04405855664 Force two-norm initial, final = 0.0347573 5.29539e-09 Force max component initial, final = 0.0335963 1.12421e-09 Final line search alpha, max atom move = 0.5 5.62104e-10 Iterations, force evaluations = 707 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.697 | 12.697 | 12.697 | 0.0 | 97.81 Neigh | 0.013049 | 0.013049 | 0.013049 | 0.0 | 0.10 Comm | 0.073389 | 0.073389 | 0.073389 | 0.0 | 0.57 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.01 Other | | 0.1969 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146634 ave 146634 max 146634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146634 Ave neighs/atom = 1264.09 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 : 674511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674511 -3.043666 -3.043666 1.5068056 0.3299069 -0.48882842 4.6793384 -3.043666 0 674600 -3.0436751 -3.0436751 0.0076708679 0.00044767688 0.025279974 -0.0027150472 -3.0436751 0 674700 -3.0436751 -3.0436751 0.002080113 -0.0032336709 0.010011604 -0.00053759451 -3.0436751 0 674788 -3.0436751 -3.0436751 6.7520378e-05 0.00011106903 -2.587786e-05 0.00011736997 -3.0436751 0 Loop time of 5.03338 on 1 procs for 277 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04366604806 -3.04367509588 -3.04367509588 Force two-norm initial, final = 0.00668283 2.62681e-07 Force max component initial, final = 0.00642208 1.61082e-07 Final line search alpha, max atom move = 1 1.61082e-07 Iterations, force evaluations = 277 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9278 | 4.9278 | 4.9278 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028294 | 0.028294 | 0.028294 | 0.0 | 0.56 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Other | | 0.0769 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146554 ave 146554 max 146554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146554 Ave neighs/atom = 1263.4 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 : 674788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674788 -3.041869 -3.041869 6.9050983 -1.0700782 0.1497387 21.635634 -3.041869 0 674800 -3.0420113 -3.0420113 0.66423151 -1.7390513 3.0717674 0.65997841 -3.0420113 0 674900 -3.0420435 -3.0420435 -0.20747806 -0.390245 -0.44818226 0.21599308 -3.0420435 0 675000 -3.0420449 -3.0420449 -0.066745917 -0.075912268 -0.072220188 -0.052105294 -3.0420449 0 675100 -3.042045 -3.042045 -0.066819936 -0.044605707 -0.068503684 -0.087350418 -3.042045 0 675200 -3.042045 -3.042045 0.016123667 0.034268375 0.0119749 0.0021277244 -3.042045 0 675300 -3.042045 -3.042045 0.0068949634 0.00096371303 0.010480752 0.0092404248 -3.042045 0 675400 -3.042045 -3.042045 -0.00010572278 -0.0011222094 -3.8258734e-05 0.0008432998 -3.042045 0 675494 -3.042045 -3.042045 -5.4478148e-08 -1.0983813e-08 8.8608138e-07 -1.038532e-06 -3.042045 0 Loop time of 12.9372 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04186899282 -3.04204504014 -3.04204504014 Force two-norm initial, final = 0.0307151 4.75351e-08 Force max component initial, final = 0.0296968 1.32331e-08 Final line search alpha, max atom move = 0.5 6.61653e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.653 | 12.653 | 12.653 | 0.0 | 97.81 Neigh | 0.012488 | 0.012488 | 0.012488 | 0.0 | 0.10 Comm | 0.073519 | 0.073519 | 0.073519 | 0.0 | 0.57 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.01 Other | | 0.1969 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146582 ave 146582 max 146582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146582 Ave neighs/atom = 1263.64 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 : 675494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675494 -3.0405462 -3.0405462 5.7975717 -1.1651007 0.17927648 18.378539 -3.0405462 0 675500 -3.040632 -3.040632 -0.24144853 1.4153507 1.8956433 -4.0353396 -3.040632 0 675600 -3.0406718 -3.0406718 0.62740615 0.90466745 0.90516295 0.072388059 -3.0406718 0 675700 -3.0406744 -3.0406744 0.14324733 0.32331216 0.17260203 -0.066172198 -3.0406744 0 675800 -3.0406745 -3.0406745 0.01292174 0.051233662 0.0070155161 -0.019483957 -3.0406745 0 675900 -3.0406745 -3.0406745 0.019217096 0.011647962 0.025488636 0.020514689 -3.0406745 0 676000 -3.0406745 -3.0406745 -0.0003339367 -0.00025882747 -0.0010962153 0.00035323272 -3.0406745 0 676100 -3.0406745 -3.0406745 -6.5739921e-05 3.3016901e-05 -4.4265698e-05 -0.00018597097 -3.0406745 0 676197 -3.0406745 -3.0406745 -1.1595264e-05 -8.6602168e-06 -3.5942816e-05 9.8172402e-06 -3.0406745 0 Loop time of 13.0104 on 1 procs for 703 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 = -3.0405461678 -3.04067453507 -3.04067453507 Force two-norm initial, final = 0.0261069 5.59132e-08 Force max component initial, final = 0.0252382 4.93767e-08 Final line search alpha, max atom move = 1 4.93767e-08 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.722 | 12.722 | 12.722 | 0.0 | 97.79 Neigh | 0.015126 | 0.015126 | 0.015126 | 0.0 | 0.12 Comm | 0.074149 | 0.074149 | 0.074149 | 0.0 | 0.57 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.01 Other | | 0.1977 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146554 ave 146554 max 146554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146554 Ave neighs/atom = 1263.4 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 : 676197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676197 -3.0394679 -3.0394679 4.731863 -1.0980924 0.17182724 15.121854 -3.0394679 0 676200 -3.039479 -3.039479 5.7392243 2.2207842 1.5327049 13.464184 -3.039479 0 676300 -3.0395528 -3.0395528 0.65204678 0.43490514 1.0081154 0.51311984 -3.0395528 0 676400 -3.0395556 -3.0395556 -0.25848361 -0.1316978 -0.57582099 -0.067932043 -3.0395556 0 676500 -3.0395559 -3.0395559 0.061814108 0.043787826 0.11198535 0.029669147 -3.0395559 0 676600 -3.039556 -3.039556 0.015383837 0.021113884 0.036185853 -0.011148225 -3.039556 0 676700 -3.039556 -3.039556 -0.0056451006 -0.0036411524 -0.0066793302 -0.0066148194 -3.039556 0 676800 -3.039556 -3.039556 0.00045884986 0.00093022564 -0.00042827427 0.00087459822 -3.039556 0 676900 -3.039556 -3.039556 -2.5715201e-05 -4.576986e-05 6.7271914e-05 -9.8647657e-05 -3.039556 0 676904 -3.039556 -3.039556 2.6600621e-06 4.6376764e-06 1.8655131e-06 1.4769969e-06 -3.039556 0 Loop time of 13.1773 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03946793961 -3.03955599096 -3.03955599096 Force two-norm initial, final = 0.0214905 8.70606e-08 Force max component initial, final = 0.0207747 2.57233e-08 Final line search alpha, max atom move = 0.5 1.28617e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.888 | 12.888 | 12.888 | 0.0 | 97.81 Neigh | 0.014615 | 0.014615 | 0.014615 | 0.0 | 0.11 Comm | 0.074159 | 0.074159 | 0.074159 | 0.0 | 0.56 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.01 Other | | 0.1994 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146494 ave 146494 max 146494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146494 Ave neighs/atom = 1262.88 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 : 676904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676904 -3.0386228 -3.0386228 3.6975134 -0.94981057 0.13989982 11.902451 -3.0386228 0 677000 -3.0386766 -3.0386766 -0.28161049 -0.22541052 -0.3876879 -0.23173305 -3.0386766 0 677100 -3.0386779 -3.0386779 0.072239488 -0.017888377 0.12777812 0.10682872 -3.0386779 0 677200 -3.0386782 -3.0386782 -0.0018107797 -0.089452283 0.020995103 0.063024841 -3.0386782 0 677300 -3.0386784 -3.0386784 -0.043537951 -0.045470384 -0.075840284 -0.0093031862 -3.0386784 0 677400 -3.0386784 -3.0386784 0.008081028 0.013938707 -0.0010715584 0.011375935 -3.0386784 0 677500 -3.0386784 -3.0386784 -0.00062526441 0.0019377392 -0.0026538694 -0.0011596631 -3.0386784 0 677600 -3.0386784 -3.0386784 -5.8616292e-05 0.00028251663 -0.00010647387 -0.00035189163 -3.0386784 0 677610 -3.0386784 -3.0386784 3.3756926e-07 1.3398947e-06 6.8919025e-07 -1.0163772e-06 -3.0386784 0 Loop time of 13.0499 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 = -3.03862281484 -3.03867841359 -3.03867841359 Force two-norm initial, final = 0.016925 1.54487e-07 Force max component initial, final = 0.0163576 3.45488e-08 Final line search alpha, max atom move = 0.5 1.72744e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.767 | 12.767 | 12.767 | 0.0 | 97.83 Neigh | 0.010044 | 0.010044 | 0.010044 | 0.0 | 0.08 Comm | 0.073456 | 0.073456 | 0.073456 | 0.0 | 0.56 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.01 Other | | 0.1984 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146432 ave 146432 max 146432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146432 Ave neighs/atom = 1262.34 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 : 677610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677610 -3.0379996 -3.0379996 2.7020789 -0.76543353 0.098528936 8.7731414 -3.0379996 0 677700 -3.0380295 -3.0380295 -0.31227993 -0.25174259 -0.35082594 -0.33427127 -3.0380295 0 677800 -3.0380306 -3.0380306 0.077186066 0.13372476 0.024921968 0.072911464 -3.0380306 0 677900 -3.0380307 -3.0380307 -0.0072337615 -0.06290826 0.043915054 -0.0027080787 -3.0380307 0 678000 -3.0380307 -3.0380307 0.0059552441 0.0067614553 0.002886947 0.0082173301 -3.0380307 0 678100 -3.0380307 -3.0380307 -4.4906577e-05 -0.00012599686 0.00057867199 -0.00058739486 -3.0380307 0 678131 -3.0380307 -3.0380307 -7.8943584e-07 7.2767226e-07 -1.2113293e-06 -1.8846505e-06 -3.0380307 0 Loop time of 9.66287 on 1 procs for 521 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03799959138 -3.03803073973 -3.03803073973 Force two-norm initial, final = 0.0124874 1.1346e-07 Force max component initial, final = 0.0120604 2.96739e-08 Final line search alpha, max atom move = 0.5 1.48369e-08 Iterations, force evaluations = 521 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4514 | 9.4514 | 9.4514 | 0.0 | 97.81 Neigh | 0.0091 | 0.0091 | 0.0091 | 0.0 | 0.09 Comm | 0.054637 | 0.054637 | 0.054637 | 0.0 | 0.57 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.01 Other | | 0.147 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146377 ave 146377 max 146377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146377 Ave neighs/atom = 1261.87 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 : 678131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678131 -3.0375894 -3.0375894 1.7824197 -0.50027627 0.069426152 5.7781092 -3.0375894 0 678200 -3.0376034 -3.0376034 -0.17661999 0.1064768 -0.15033153 -0.48600526 -3.0376034 0 678300 -3.0376036 -3.0376036 -0.045605882 -0.089493255 0.0086527974 -0.055977188 -3.0376036 0 678400 -3.0376036 -3.0376036 0.0071721126 -0.0054318661 0.012226202 0.014722002 -3.0376036 0 678500 -3.0376036 -3.0376036 0.00085463339 0.0014052434 0.0021031233 -0.00094446644 -3.0376036 0 678600 -3.0376036 -3.0376036 0.00073998135 0.00030101089 0.00034328325 0.0015756499 -3.0376036 0 678700 -3.0376036 -3.0376036 -2.7559754e-06 -5.7521036e-06 -6.0539208e-06 3.5380983e-06 -3.0376036 0 678800 -3.0376036 -3.0376036 -9.2294747e-07 -6.477473e-07 -2.8496602e-07 -1.8361291e-06 -3.0376036 0 678854 -3.0376036 -3.0376036 3.3445888e-09 -1.6142678e-08 4.1334371e-08 -1.5157927e-08 -3.0376036 0 Loop time of 13.3521 on 1 procs for 723 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03758938456 -3.03760362297 -3.03760362297 Force two-norm initial, final = 0.00823267 2.77026e-10 Force max component initial, final = 0.00794481 6.62315e-11 Final line search alpha, max atom move = 0.5 3.31158e-11 Iterations, force evaluations = 723 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.067 | 13.067 | 13.067 | 0.0 | 97.87 Neigh | 0.0054941 | 0.0054941 | 0.0054941 | 0.0 | 0.04 Comm | 0.07506 | 0.07506 | 0.07506 | 0.0 | 0.56 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.01 Other | | 0.2032 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146337 ave 146337 max 146337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146337 Ave neighs/atom = 1261.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678854 -3.037386 -3.037386 0.86962505 -0.26725287 0.019888564 2.8562395 -3.037386 0 678900 -3.0373901 -3.0373901 -0.023555849 -0.15328043 -0.12587568 0.20848856 -3.0373901 0 679000 -3.0373903 -3.0373903 -0.011038197 -0.038408241 -0.033553182 0.038846832 -3.0373903 0 679100 -3.0373903 -3.0373903 0.0014782262 -0.00083243459 -0.00085582811 0.0061229412 -3.0373903 0 679200 -3.0373903 -3.0373903 3.957783e-05 -1.6136627e-05 -2.0328865e-05 0.00015519898 -3.0373903 0 679207 -3.0373903 -3.0373903 3.0261915e-05 4.2669075e-05 4.1748776e-05 6.3678951e-06 -3.0373903 0 Loop time of 6.53711 on 1 procs for 353 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 = -3.03738601954 -3.03739033228 -3.03739033228 Force two-norm initial, final = 0.00409933 1.09938e-07 Force max component initial, final = 0.00392785 5.86822e-08 Final line search alpha, max atom move = 0.5 2.93411e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3996 | 6.3996 | 6.3996 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036924 | 0.036924 | 0.036924 | 0.0 | 0.56 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 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: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146314 ave 146314 max 146314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146314 Ave neighs/atom = 1261.33 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 : 679207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679207 -3.0373868 -3.0373868 0.019944702 0.01378059 -0.0054229956 0.051476513 -3.0373868 0 679300 -3.0373877 -3.0373877 0.071394532 0.11924688 0.00078974191 0.094146975 -3.0373877 0 679400 -3.0373878 -3.0373878 0.0024643193 0.0010145981 -0.0042991229 0.010677483 -3.0373878 0 679500 -3.0373878 -3.0373878 -2.177174e-06 -4.0884909e-05 4.3607072e-05 -9.2536858e-06 -3.0373878 0 679562 -3.0373878 -3.0373878 -3.4699419e-07 -1.118611e-06 3.4989663e-07 -2.7226823e-07 -3.0373878 0 Loop time of 6.66504 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03738675771 -3.03738776142 -3.03738776142 Force two-norm initial, final = 0.00053479 7.95322e-08 Force max component initial, final = 0.000193091 1.65185e-08 Final line search alpha, max atom move = 0.5 8.25924e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5263 | 6.5263 | 6.5263 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037145 | 0.037145 | 0.037145 | 0.0 | 0.56 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.01 Other | | 0.1011 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146341 ave 146341 max 146341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146341 Ave neighs/atom = 1261.56 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 : 679562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679562 -3.0375916 -3.0375916 -0.8277487 0.24889433 -0.041525066 -2.6906154 -3.0375916 0 679600 -3.0375953 -3.0375953 0.053011882 0.052254868 0.05229726 0.054483518 -3.0375953 0 679700 -3.0375956 -3.0375956 -0.0035090536 -0.0057097834 -0.012853756 0.0080363788 -3.0375956 0 679800 -3.0375956 -3.0375956 -0.00035402049 -0.00011838292 -1.7592238e-06 -0.00094191931 -3.0375956 0 679843 -3.0375956 -3.0375956 9.7871849e-06 1.5161005e-05 2.1096613e-05 -6.8960639e-06 -3.0375956 0 Loop time of 5.26988 on 1 procs for 281 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03759155563 -3.03759559211 -3.03759559211 Force two-norm initial, final = 0.00386111 5.46242e-08 Force max component initial, final = 0.00370035 2.90119e-08 Final line search alpha, max atom move = 1 2.90119e-08 Iterations, force evaluations = 281 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.161 | 5.161 | 5.161 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029336 | 0.029336 | 0.029336 | 0.0 | 0.56 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.01 Other | | 0.07915 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146309 ave 146309 max 146309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146309 Ave neighs/atom = 1261.28 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 : 679843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679843 -3.0380037 -3.0380037 -1.6531575 0.48424148 -0.076906115 -5.3668079 -3.0380037 0 679900 -3.0380162 -3.0380162 0.011049877 -0.085476554 -0.081795545 0.20042173 -3.0380162 0 680000 -3.038017 -3.038017 -0.10823303 -0.11522403 -0.10804914 -0.10142594 -3.038017 0 680100 -3.038017 -3.038017 -0.01326058 0.016297849 0.011588026 -0.067667616 -3.038017 0 680200 -3.038017 -3.038017 -4.7251361e-05 -0.0024551705 0.0013276982 0.00098571823 -3.038017 0 680300 -3.038017 -3.038017 -0.002966361 0.00073294136 -0.0017497799 -0.0078822444 -3.038017 0 680400 -3.038017 -3.038017 -0.00048128532 -0.00061873413 -0.00096599676 0.00014087494 -3.038017 0 680500 -3.038017 -3.038017 0.0001401796 -0.0002480658 1.2603847e-05 0.00065600074 -3.038017 0 680549 -3.038017 -3.038017 -5.875225e-08 2.7448536e-07 -5.4780789e-07 9.7065782e-08 -3.038017 0 Loop time of 13.1256 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 = -3.03800373876 -3.03801704648 -3.03801704648 Force two-norm initial, final = 0.00764797 3.5935e-08 Force max component initial, final = 0.00738035 9.7152e-09 Final line search alpha, max atom move = 0.5 4.8576e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.847 | 12.847 | 12.847 | 0.0 | 97.88 Neigh | 0.0050781 | 0.0050781 | 0.0050781 | 0.0 | 0.04 Comm | 0.073544 | 0.073544 | 0.073544 | 0.0 | 0.56 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.01 Other | | 0.199 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146488 ave 146488 max 146488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146488 Ave neighs/atom = 1262.83 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 : 680549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680549 -3.0386298 -3.0386298 -2.4750227 0.69109023 -0.11527579 -8.0008825 -3.0386298 0 680600 -3.038656 -3.038656 -0.6051993 -0.61973131 -0.44723659 -0.74862998 -3.038656 0 680700 -3.0386582 -3.0386582 -0.010588369 -0.20625718 -0.036007652 0.21049972 -3.0386582 0 680800 -3.0386586 -3.0386586 0.080344816 0.084926693 0.097128793 0.058978963 -3.0386586 0 680900 -3.0386587 -3.0386587 0.013510132 0.0093584557 0.014587302 0.016584638 -3.0386587 0 681000 -3.0386587 -3.0386587 0.011388936 0.015772984 0.014261249 0.004132574 -3.0386587 0 681100 -3.0386587 -3.0386587 -8.2304795e-05 -0.0002402688 -0.00033746437 0.00033081878 -3.0386587 0 681200 -3.0386587 -3.0386587 4.924129e-05 0.000190553 0.00017398733 -0.00021681646 -3.0386587 0 681255 -3.0386587 -3.0386587 -8.952176e-09 2.2768052e-07 -1.6356251e-07 -9.0974539e-08 -3.0386587 0 Loop time of 13.0142 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 = -3.03862982459 -3.03865869444 -3.03865869444 Force two-norm initial, final = 0.0113842 1.04692e-08 Force max component initial, final = 0.0110011 2.12822e-09 Final line search alpha, max atom move = 0.5 1.06411e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.738 | 12.738 | 12.738 | 0.0 | 97.88 Neigh | 0.0041971 | 0.0041971 | 0.0041971 | 0.0 | 0.03 Comm | 0.073758 | 0.073758 | 0.073758 | 0.0 | 0.57 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.01 Other | | 0.1975 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146632 ave 146632 max 146632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146632 Ave neighs/atom = 1264.07 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681255 -3.039479 -3.039479 -3.2952954 0.83121387 -0.14273332 -10.574367 -3.039479 0 681300 -3.0395269 -3.0395269 0.86489125 1.1324678 1.1617086 0.30049735 -3.0395269 0 681400 -3.0395295 -3.0395295 -0.0629089 0.13801519 -0.23898712 -0.087754776 -3.0395295 0 681500 -3.0395297 -3.0395297 -0.027670172 0.048258885 -0.068016082 -0.063253319 -3.0395297 0 681600 -3.0395298 -3.0395298 0.053048059 0.11349912 0.011554347 0.034090707 -3.0395298 0 681700 -3.0395298 -3.0395298 -0.0018059817 -0.0021099162 -0.0023191366 -0.00098889232 -3.0395298 0 681795 -3.0395298 -3.0395298 -7.0449614e-05 -1.0989568e-05 -0.0001860356 -1.4323678e-05 -3.0395298 0 Loop time of 9.95382 on 1 procs for 540 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 = -3.03947900275 -3.03952983542 -3.03952983542 Force two-norm initial, final = 0.0150327 2.69909e-07 Force max component initial, final = 0.0145366 2.55679e-07 Final line search alpha, max atom move = 0.5 1.27839e-07 Iterations, force evaluations = 540 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7409 | 9.7409 | 9.7409 | 0.0 | 97.86 Neigh | 0.0051079 | 0.0051079 | 0.0051079 | 0.0 | 0.05 Comm | 0.056106 | 0.056106 | 0.056106 | 0.0 | 0.56 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.01 Other | | 0.1509 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146664 ave 146664 max 146664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146664 Ave neighs/atom = 1264.34 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 : 681795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681795 -3.0405623 -3.0405623 -4.1191694 0.92013441 -0.16230124 -13.115341 -3.0405623 0 681800 -3.0406152 -3.0406152 0.30537478 -0.73330656 2.4620103 -0.81257936 -3.0406152 0 681900 -3.0406415 -3.0406415 0.043665036 0.18160246 -0.040807883 -0.0097994645 -3.0406415 0 682000 -3.0406416 -3.0406416 0.0049603165 0.0079798776 0.015377984 -0.0084769124 -3.0406416 0 682100 -3.0406416 -3.0406416 0.00059256645 -0.00078224968 0.00074712681 0.0018128222 -3.0406416 0 682150 -3.0406416 -3.0406416 -4.1122849e-08 -7.48686e-08 8.3947362e-07 -8.8797356e-07 -3.0406416 0 Loop time of 6.70972 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0405623466 -3.04064160431 -3.04064160431 Force two-norm initial, final = 0.0186319 6.77766e-08 Force max component initial, final = 0.0180246 1.54358e-08 Final line search alpha, max atom move = 0.5 7.71788e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5652 | 6.5652 | 6.5652 | 0.0 | 97.85 Neigh | 0.005125 | 0.005125 | 0.005125 | 0.0 | 0.08 Comm | 0.037554 | 0.037554 | 0.037554 | 0.0 | 0.56 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.01 Other | | 0.1012 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146754 ave 146754 max 146754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146754 Ave neighs/atom = 1265.12 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 : 682150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682150 -3.041891 -3.041891 -4.9364503 0.94049284 -0.16597362 -15.58387 -3.041891 0 682200 -3.0420012 -3.0420012 0.33370941 0.41949753 0.32116018 0.26047052 -3.0420012 0 682300 -3.0420048 -3.0420048 0.043451825 0.057369321 0.048847011 0.024139144 -3.0420048 0 682400 -3.0420049 -3.0420049 0.024602937 0.028212637 0.02780591 0.017790263 -3.0420049 0 682500 -3.0420049 -3.0420049 0.018481059 0.017741714 0.019800399 0.017901064 -3.0420049 0 682600 -3.0420049 -3.0420049 0.0044444885 0.010477616 0.0051879258 -0.0023320761 -3.0420049 0 682700 -3.0420049 -3.0420049 1.9282357e-05 1.4596828e-05 6.081449e-06 3.7168794e-05 -3.0420049 0 682800 -3.0420049 -3.0420049 2.8075665e-06 -6.6905293e-07 4.4196879e-06 4.6720647e-06 -3.0420049 0 682861 -3.0420049 -3.0420049 -8.3277411e-09 -4.4875437e-08 -4.5276783e-08 6.5168996e-08 -3.0420049 0 Loop time of 13.1051 on 1 procs for 711 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 = -3.04189099935 -3.04200492557 -3.04200492557 Force two-norm initial, final = 0.0221259 2.73217e-10 Force max component initial, final = 0.0214096 8.95315e-11 Final line search alpha, max atom move = 0.5 4.47658e-11 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.827 | 12.827 | 12.827 | 0.0 | 97.88 Neigh | 0.004221 | 0.004221 | 0.004221 | 0.0 | 0.03 Comm | 0.073901 | 0.073901 | 0.073901 | 0.0 | 0.56 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.01 Other | | 0.1989 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146822 ave 146822 max 146822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146822 Ave neighs/atom = 1265.71 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682861 -3.0434736 -3.0434736 -5.747314 0.84476005 -0.15446111 -17.932241 -3.0434736 0 682900 -3.0436214 -3.0436214 -0.91765618 1.3543028 -1.5511486 -2.5561228 -3.0436214 0 683000 -3.0436269 -3.0436269 -0.31501813 -0.29734173 -0.17425549 -0.47345718 -3.0436269 0 683100 -3.0436274 -3.0436274 -0.011612257 0.039066188 0.061104101 -0.13500706 -3.0436274 0 683200 -3.0436275 -3.0436275 0.041973193 0.074317014 0.06959436 -0.017991794 -3.0436275 0 683300 -3.0436275 -3.0436275 -0.011666559 -0.0017404862 -0.025497508 -0.0077616827 -3.0436275 0 683400 -3.0436275 -3.0436275 0.01653662 0.02608526 0.0036424267 0.019882173 -3.0436275 0 683500 -3.0436275 -3.0436275 0.0006017158 -0.00061963956 0.0047512856 -0.0023264986 -3.0436275 0 683600 -3.0436275 -3.0436275 0.0026530743 0.010544041 -0.0082688923 0.0056840745 -3.0436275 0 683700 -3.0436275 -3.0436275 0.00030261552 0.0014270627 -0.00028548063 -0.0002337355 -3.0436275 0 683800 -3.0436275 -3.0436275 -0.00013641428 -6.1656644e-05 -0.00023295671 -0.00011462949 -3.0436275 0 683900 -3.0436275 -3.0436275 1.9362858e-05 4.7354825e-05 -2.5646329e-05 3.6380079e-05 -3.0436275 0 684000 -3.0436275 -3.0436275 1.2972437e-05 2.0689322e-05 -1.0940405e-05 2.9168393e-05 -3.0436275 0 684100 -3.0436275 -3.0436275 1.2097448e-07 -1.2969823e-06 -1.2087237e-06 2.8686295e-06 -3.0436275 0 684200 -3.0436275 -3.0436275 -5.5977555e-07 -1.1643861e-06 -2.6471883e-07 -2.5022171e-07 -3.0436275 0 684273 -3.0436275 -3.0436275 1.9295643e-10 9.5807418e-10 1.2545097e-10 -5.0465586e-10 -3.0436275 0 Loop time of 26.1687 on 1 procs for 1412 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 = -3.04347356024 -3.04362751698 -3.04362751698 Force two-norm initial, final = 0.0254458 4.61836e-11 Force max component initial, final = 0.0246256 1.16062e-11 Final line search alpha, max atom move = 0.5 5.80312e-12 Iterations, force evaluations = 1412 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.611 | 25.611 | 25.611 | 0.0 | 97.87 Neigh | 0.0092838 | 0.0092838 | 0.0092838 | 0.0 | 0.04 Comm | 0.14733 | 0.14733 | 0.14733 | 0.0 | 0.56 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0016341 | 0.0016341 | 0.0016341 | 0.0 | 0.01 Other | | 0.3994 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146731 ave 146731 max 146731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146731 Ave neighs/atom = 1264.92 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 : 684273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684273 -3.0453111 -3.0453111 -6.5315251 0.59242407 -0.097182165 -20.089817 -3.0453111 0 684300 -3.0454919 -3.0454919 -0.61626953 -0.4951448 -0.6732614 -0.68040238 -3.0454919 0 684400 -3.0455051 -3.0455051 0.20865998 0.23911926 -0.47056446 0.85742514 -3.0455051 0 684500 -3.0455079 -3.0455079 -0.072947821 0.071975877 -0.036675898 -0.25414344 -3.0455079 0 684600 -3.045508 -3.045508 0.037122506 0.0056706885 0.0012041399 0.10449269 -3.045508 0 684700 -3.0455081 -3.0455081 -0.025672063 -0.021184546 -0.044141601 -0.011690042 -3.0455081 0 684800 -3.0455081 -3.0455081 -0.011814899 -0.028681401 0.0031361648 -0.00989946 -3.0455081 0 684900 -3.0455081 -3.0455081 -0.0001834435 2.4888163e-05 -0.00045546024 -0.00011975843 -3.0455081 0 684919 -3.0455081 -3.0455081 -0.0014740172 -0.0014028405 -0.001081473 -0.001937738 -3.0455081 0 Loop time of 12.0283 on 1 procs for 646 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 = -3.04531105448 -3.04550807025 -3.04550807025 Force two-norm initial, final = 0.0284918 3.63967e-06 Force max component initial, final = 0.0275753 2.6598e-06 Final line search alpha, max atom move = 1 2.6598e-06 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.767 | 11.767 | 11.767 | 0.0 | 97.83 Neigh | 0.01023 | 0.01023 | 0.01023 | 0.0 | 0.09 Comm | 0.068121 | 0.068121 | 0.068121 | 0.0 | 0.57 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.01 Other | | 0.1815 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146851 ave 146851 max 146851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146851 Ave neighs/atom = 1265.96 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 : 684919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684919 -3.0473872 -3.0473872 -7.1790726 0.22668622 0.030923813 -21.794828 -3.0473872 0 685000 -3.0476133 -3.0476133 -1.3075608 -1.3123182 -1.5189286 -1.0914356 -3.0476133 0 685100 -3.0476228 -3.0476228 -0.17415516 0.07660867 -0.60420494 0.0051307851 -3.0476228 0 685200 -3.0476241 -3.0476241 -0.21623817 -0.10931088 -0.39869804 -0.1407056 -3.0476241 0 685300 -3.0476246 -3.0476246 0.11929187 0.059268397 0.029908187 0.26869902 -3.0476246 0 685400 -3.0476247 -3.0476247 -0.0018191084 -0.011558388 -0.011607965 0.017709028 -3.0476247 0 685500 -3.0476247 -3.0476247 -0.00042906922 -0.00068815489 -0.00070108195 0.00010202917 -3.0476247 0 685600 -3.0476247 -3.0476247 -1.6797098e-05 -1.7458469e-05 -1.9103089e-05 -1.3829735e-05 -3.0476247 0 685623 -3.0476247 -3.0476247 1.256557e-05 2.4251062e-05 2.5277633e-05 -1.1831986e-05 -3.0476247 0 Loop time of 13.2152 on 1 procs for 704 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 = -3.04738724881 -3.04762467982 -3.04762467982 Force two-norm initial, final = 0.0309094 5.47436e-08 Force max component initial, final = 0.0298996 3.46597e-08 Final line search alpha, max atom move = 0.5 1.73299e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.926 | 12.926 | 12.926 | 0.0 | 97.81 Neigh | 0.013478 | 0.013478 | 0.013478 | 0.0 | 0.10 Comm | 0.073993 | 0.073993 | 0.073993 | 0.0 | 0.56 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.01 Other | | 0.2003 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146982 ave 146982 max 146982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146982 Ave neighs/atom = 1267.09 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 : 685623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685623 -3.0496523 -3.0496523 -7.6503546 -0.35283129 0.25178344 -22.850016 -3.0496523 0 685700 -3.0499181 -3.0499181 0.80766319 0.61063017 1.4254884 0.38687104 -3.0499181 0 685800 -3.0499186 -3.0499186 -0.012207762 -0.021308641 0.004557101 -0.019871747 -3.0499186 0 685900 -3.0499186 -3.0499186 0.0011018577 0.00079979022 0.00082801462 0.0016777681 -3.0499186 0 685977 -3.0499186 -3.0499186 -8.9399112e-06 6.4129719e-05 -1.7726235e-05 -7.3223217e-05 -3.0499186 0 Loop time of 6.6862 on 1 procs for 354 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 = -3.04965231658 -3.04991862311 -3.04991862311 Force two-norm initial, final = 0.0324204 1.66369e-07 Force max component initial, final = 0.0313292 1.00401e-07 Final line search alpha, max atom move = 0.5 5.02003e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.53 | 6.53 | 6.53 | 0.0 | 97.66 Neigh | 0.0175 | 0.0175 | 0.0175 | 0.0 | 0.26 Comm | 0.037966 | 0.037966 | 0.037966 | 0.0 | 0.57 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.01 Other | | 0.1003 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147126 ave 147126 max 147126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147126 Ave neighs/atom = 1268.33 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685977 -3.0520029 -3.0520029 -7.7736957 -1.1677385 0.64725924 -22.800608 -3.0520029 0 686000 -3.0522355 -3.0522355 0.93455748 -1.8411218 4.1012289 0.54356535 -3.0522355 0 686100 -3.0522684 -3.0522684 -0.1602359 0.18948216 -0.63515906 -0.035030796 -3.0522684 0 686200 -3.0522724 -3.0522724 -0.026301516 -0.19663601 0.17106357 -0.053332111 -3.0522724 0 686300 -3.0522726 -3.0522726 0.059893733 0.093534599 -0.0059020925 0.092048691 -3.0522726 0 686400 -3.0522726 -3.0522726 0.0082611096 0.012085275 0.013937069 -0.0012390151 -3.0522726 0 686500 -3.0522726 -3.0522726 0.00054175585 0.00083453253 0.0013738275 -0.00058309249 -3.0522726 0 686600 -3.0522726 -3.0522726 6.2362453e-07 3.4579935e-06 -1.3340457e-06 -2.5307422e-07 -3.0522726 0 686700 -3.0522726 -3.0522726 3.3435775e-08 1.2432046e-08 -1.266341e-07 2.1450938e-07 -3.0522726 0 686800 -3.0522726 -3.0522726 -1.3181636e-09 -7.2893223e-09 -8.5008148e-09 1.1835646e-08 -3.0522726 0 686881 -3.0522726 -3.0522726 -8.0783628e-11 -3.7866853e-12 3.5792977e-10 -5.9649396e-10 -3.0522726 0 Loop time of 16.8668 on 1 procs for 904 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05200286072 -3.05227264354 -3.05227264354 Force two-norm initial, final = 0.0324101 9.54991e-13 Force max component initial, final = 0.0312429 8.17422e-13 Final line search alpha, max atom move = 1 8.17422e-13 Iterations, force evaluations = 904 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.503 | 16.503 | 16.503 | 0.0 | 97.84 Neigh | 0.013898 | 0.013898 | 0.013898 | 0.0 | 0.08 Comm | 0.094424 | 0.094424 | 0.094424 | 0.0 | 0.56 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.01 Other | | 0.254 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147182 ave 147182 max 147182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147182 Ave neighs/atom = 1268.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686881 -3.0542585 -3.0542585 -7.3105126 -2.1381943 1.2689644 -21.062308 -3.0542585 0 686900 -3.0544569 -3.0544569 -0.027370266 -1.5939374 0.56379215 0.94803445 -3.0544569 0 687000 -3.0544907 -3.0544907 -0.45369106 0.35489542 -0.84973219 -0.8662364 -3.0544907 0 687100 -3.054492 -3.054492 -0.17708216 -0.12917723 -0.24849966 -0.1535696 -3.054492 0 687200 -3.0544925 -3.0544925 -0.063908676 -0.12507383 0.015419224 -0.082071419 -3.0544925 0 687300 -3.0544927 -3.0544927 -0.0014035924 0.015111998 0.014715722 -0.034038497 -3.0544927 0 687400 -3.0544927 -3.0544927 0.0086182644 0.0044031663 0.0046935992 0.016758028 -3.0544927 0 687500 -3.0544927 -3.0544927 -0.0060644649 -0.0080020437 -0.0076465642 -0.0025447867 -3.0544927 0 687600 -3.0544927 -3.0544927 3.7187345e-05 -0.0039373474 0.0047403097 -0.00069140025 -3.0544927 0 687688 -3.0544927 -3.0544927 0.00040331655 -9.7402092e-05 0.0012161897 9.116206e-05 -3.0544927 0 Loop time of 14.8312 on 1 procs for 807 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05425847256 -3.05449272449 -3.05449272449 Force two-norm initial, final = 0.0301064 1.70033e-06 Force max component initial, final = 0.0288443 1.66465e-06 Final line search alpha, max atom move = 1 1.66465e-06 Iterations, force evaluations = 807 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.509 | 14.509 | 14.509 | 0.0 | 97.82 Neigh | 0.014759 | 0.014759 | 0.014759 | 0.0 | 0.10 Comm | 0.083519 | 0.083519 | 0.083519 | 0.0 | 0.56 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.01 Other | | 0.2231 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147222 ave 147222 max 147222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147222 Ave neighs/atom = 1269.16 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 : 687688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687688 -3.0561607 -3.0561607 -6.0985091 -3.2253 2.1318578 -17.202085 -3.0561607 0 687700 -3.0562903 -3.0562903 -0.40132153 -0.62343841 1.6078136 -2.1883398 -3.0562903 0 687800 -3.0563197 -3.0563197 -0.60952445 -0.11353905 -0.86869 -0.84634429 -3.0563197 0 687900 -3.0563204 -3.0563204 0.00068920458 0.080543265 0.012804507 -0.091280159 -3.0563204 0 688000 -3.0563205 -3.0563205 0.085282348 0.072219377 0.098213056 0.085414611 -3.0563205 0 688100 -3.0563206 -3.0563206 -0.012707143 -0.0057060231 -0.008941038 -0.023474369 -3.0563206 0 688200 -3.0563206 -3.0563206 0.0040541744 0.00075035784 -0.0002429459 0.011655111 -3.0563206 0 688300 -3.0563206 -3.0563206 -3.2834689e-05 -1.4201816e-05 8.3352867e-05 -0.00016765512 -3.0563206 0 688395 -3.0563206 -3.0563206 4.8805253e-08 -7.7358707e-08 -5.7805799e-08 2.8158027e-07 -3.0563206 0 Loop time of 13.4279 on 1 procs for 707 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05616069275 -3.05632055919 -3.05632055919 Force two-norm initial, final = 0.0250278 6.72858e-09 Force max component initial, final = 0.0235456 1.45692e-09 Final line search alpha, max atom move = 0.5 7.28461e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.14 | 13.14 | 13.14 | 0.0 | 97.86 Neigh | 0.0094922 | 0.0094922 | 0.0094922 | 0.0 | 0.07 Comm | 0.074667 | 0.074667 | 0.074667 | 0.0 | 0.56 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.01 Other | | 0.2026 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147322 ave 147322 max 147322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147322 Ave neighs/atom = 1270.02 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 : 688395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688395 -3.0574301 -3.0574301 -4.0565659 -4.1909009 3.1777676 -11.156565 -3.0574301 0 688400 -3.0574778 -3.0574778 1.7022781 6.0564447 4.0495488 -4.9991593 -3.0574778 0 688500 -3.0575033 -3.0575033 -0.25520697 -0.19553534 -0.25721416 -0.31287141 -3.0575033 0 688600 -3.0575036 -3.0575036 -0.069583962 -0.051482163 -0.13706123 -0.02020849 -3.0575036 0 688700 -3.0575037 -3.0575037 0.00031187633 0.00038315668 0.0016751949 -0.0011227226 -3.0575037 0 688750 -3.0575037 -3.0575037 -1.6434928e-07 -3.4335278e-06 2.6170873e-06 3.2339262e-07 -3.0575037 0 Loop time of 6.45834 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05743011421 -3.05750365197 -3.05750365197 Force two-norm initial, final = 0.0174805 2.51302e-07 Force max component initial, final = 0.0152645 6.17897e-08 Final line search alpha, max atom move = 0.5 3.08948e-08 Iterations, force evaluations = 355 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3146 | 6.3146 | 6.3146 | 0.0 | 97.78 Neigh | 0.0091791 | 0.0091791 | 0.0091791 | 0.0 | 0.14 Comm | 0.036387 | 0.036387 | 0.036387 | 0.0 | 0.56 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.01 Other | | 0.09758 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147166 ave 147166 max 147166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147166 Ave neighs/atom = 1268.67 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 : 688750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688750 -3.0578902 -3.0578902 -1.427903 -4.7801283 4.232545 -3.7361256 -3.0578902 0 688800 -3.0579068 -3.0579068 -0.1500448 -0.049980911 0.046891231 -0.44704471 -3.0579068 0 688900 -3.0579079 -3.0579079 0.024510811 0.11527777 0.14869107 -0.19043641 -3.0579079 0 689000 -3.0579082 -3.0579082 0.11796685 0.21718835 0.18176113 -0.045048931 -3.0579082 0 689100 -3.0579083 -3.0579083 0.094975276 0.112155 0.10006834 0.072702485 -3.0579083 0 689200 -3.0579083 -3.0579083 -0.00027230588 0.0055817367 0.0044905018 -0.010889156 -3.0579083 0 689300 -3.0579083 -3.0579083 0.0025853272 0.00039545947 0.0014499617 0.0059105604 -3.0579083 0 689400 -3.0579083 -3.0579083 -1.9965266e-05 -1.8863972e-05 -2.2568901e-05 -1.8462924e-05 -3.0579083 0 689483 -3.0579083 -3.0579083 2.6776585e-08 -6.195325e-07 -3.4859842e-07 1.0484607e-06 -3.0579083 0 Loop time of 13.7602 on 1 procs for 733 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05789018818 -3.05790832093 -3.05790832093 Force two-norm initial, final = 0.010365 2.20356e-09 Force max component initial, final = 0.00653853 1.43417e-09 Final line search alpha, max atom move = 0.5 7.17086e-10 Iterations, force evaluations = 733 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.477 | 13.477 | 13.477 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075808 | 0.075808 | 0.075808 | 0.0 | 0.55 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.01 Other | | 0.2067 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 689483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689483 -3.0575775 -3.0575775 1.1423083 -4.935187 4.9775973 3.3845145 -3.0575775 0 689500 -3.0575879 -3.0575879 0.060188282 -0.56239375 0.2890606 0.45389799 -3.0575879 0 689600 -3.0575903 -3.0575903 -0.18155948 -0.23202917 -0.16025329 -0.15239599 -3.0575903 0 689700 -3.0575906 -3.0575906 -0.011684604 -0.006520272 -0.070280425 0.041746884 -3.0575906 0 689800 -3.0575907 -3.0575907 0.00022895731 0.082071119 -0.025152064 -0.056232183 -3.0575907 0 689900 -3.0575908 -3.0575908 0.0041946643 -0.00034977829 0.00020020803 0.012733563 -3.0575908 0 690000 -3.0575908 -3.0575908 -0.020044607 -0.010255487 -0.014342822 -0.035535511 -3.0575908 0 690100 -3.0575908 -3.0575908 0.00026958505 0.00025839115 0.00028633883 0.00026402516 -3.0575908 0 690200 -3.0575908 -3.0575908 5.9128968e-05 3.5433423e-06 3.5306637e-05 0.00013853692 -3.0575908 0 690300 -3.0575908 -3.0575908 5.1484515e-05 5.1965705e-05 3.0024479e-06 9.9485391e-05 -3.0575908 0 690400 -3.0575908 -3.0575908 4.4072043e-06 7.2378867e-06 -1.1532231e-06 7.1369492e-06 -3.0575908 0 690500 -3.0575908 -3.0575908 1.3234054e-07 2.6048901e-07 -7.4341673e-08 2.1087428e-07 -3.0575908 0 690540 -3.0575908 -3.0575908 5.4413323e-10 1.5410109e-09 -3.2132513e-09 3.3046402e-09 -3.0575908 0 Loop time of 19.8701 on 1 procs for 1057 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 = -3.05757753286 -3.05759080437 -3.05759080437 Force two-norm initial, final = 0.0108265 1.19846e-10 Force max component initial, final = 0.00680805 2.73392e-11 Final line search alpha, max atom move = 0.5 1.36696e-11 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.458 | 19.458 | 19.458 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1101 | 0.1101 | 0.1101 | 0.0 | 0.55 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.01 Other | | 0.3008 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147350 ave 147350 max 147350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147350 Ave neighs/atom = 1270.26 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 : 690540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690540 -3.0567197 -3.0567197 3.08039 -4.7017045 5.2348011 8.7080734 -3.0567197 0 690600 -3.0567574 -3.0567574 -0.014162122 0.0004997751 0.081552936 -0.12453908 -3.0567574 0 690700 -3.0567582 -3.0567582 -0.059343057 -0.1327161 -0.060281006 0.014967935 -3.0567582 0 690800 -3.0567583 -3.0567583 0.0015464251 0.0021466752 -0.0013692728 0.003861873 -3.0567583 0 690900 -3.0567583 -3.0567583 -0.00091423517 -0.00060387744 -0.0016791428 -0.00045968533 -3.0567583 0 691000 -3.0567583 -3.0567583 -0.00032381409 -0.00032854756 -0.00062741527 -1.5479432e-05 -3.0567583 0 691100 -3.0567583 -3.0567583 -6.3678443e-06 -1.1892079e-05 -1.1912105e-05 4.7006511e-06 -3.0567583 0 691200 -3.0567583 -3.0567583 -1.0989416e-07 -3.5093902e-07 -9.7198399e-08 1.1845494e-07 -3.0567583 0 691244 -3.0567583 -3.0567583 5.2813623e-08 -1.8927331e-07 2.0913821e-07 1.3857597e-07 -3.0567583 0 Loop time of 13.1605 on 1 procs for 704 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 = -3.05671972741 -3.05675828391 -3.05675828391 Force two-norm initial, final = 0.015713 5.91277e-10 Force max component initial, final = 0.0119111 2.86066e-10 Final line search alpha, max atom move = 0.5 1.43033e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.876 | 12.876 | 12.876 | 0.0 | 97.84 Neigh | 0.0092781 | 0.0092781 | 0.0092781 | 0.0 | 0.07 Comm | 0.074113 | 0.074113 | 0.074113 | 0.0 | 0.56 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.01 Other | | 0.1997 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 691244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691244 -3.0556005 -3.0556005 4.1727854 -4.1532057 5.0292441 11.642318 -3.0556005 0 691300 -3.0556611 -3.0556611 0.68712113 0.83075054 0.96243224 0.26818061 -3.0556611 0 691400 -3.0556622 -3.0556622 -0.010066397 -0.02516098 -0.0063986094 0.0013603981 -3.0556622 0 691500 -3.0556622 -3.0556622 0.0076348007 0.052817388 -0.0025529899 -0.027359996 -3.0556622 0 691600 -3.0556622 -3.0556622 0.00057283462 1.0822626e-05 0.0014254554 0.00028222585 -3.0556622 0 691700 -3.0556622 -3.0556622 5.9249107e-05 5.3092346e-05 9.8502913e-05 2.6152061e-05 -3.0556622 0 691800 -3.0556622 -3.0556622 6.0681094e-05 0.00010454707 2.3793917e-05 5.3702295e-05 -3.0556622 0 691900 -3.0556622 -3.0556622 6.5971606e-06 1.0635648e-05 9.5467942e-06 -3.9096089e-07 -3.0556622 0 691950 -3.0556622 -3.0556622 -2.0835486e-09 -9.7497494e-09 -9.0419654e-10 4.4033002e-09 -3.0556622 0 Loop time of 13.1287 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 = -3.05560051547 -3.05566218338 -3.05566218338 Force two-norm initial, final = 0.0188077 6.16414e-10 Force max component initial, final = 0.0159275 1.18115e-10 Final line search alpha, max atom move = 0.5 5.90576e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.845 | 12.845 | 12.845 | 0.0 | 97.84 Neigh | 0.0101 | 0.0101 | 0.0101 | 0.0 | 0.08 Comm | 0.07416 | 0.07416 | 0.07416 | 0.0 | 0.56 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.01 Other | | 0.1979 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 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 : 691950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691950 -3.0544473 -3.0544473 4.4223905 -3.5072662 4.458854 12.315584 -3.0544473 0 692000 -3.0545129 -3.0545129 0.035140177 -0.17796865 0.093167799 0.19022138 -3.0545129 0 692100 -3.0545144 -3.0545144 0.014137941 0.041638929 0.019485132 -0.018710239 -3.0545144 0 692200 -3.0545144 -3.0545144 -0.0098315676 -0.008525421 -0.021241568 0.00027228631 -3.0545144 0 692300 -3.0545144 -3.0545144 8.4195281e-05 8.3132646e-05 9.3400914e-05 7.6052283e-05 -3.0545144 0 692400 -3.0545144 -3.0545144 -7.7335531e-06 -9.6699215e-05 2.1217347e-05 5.2281209e-05 -3.0545144 0 692500 -3.0545144 -3.0545144 7.1966029e-09 2.2933771e-06 -7.6749593e-07 -1.5042914e-06 -3.0545144 0 692600 -3.0545144 -3.0545144 3.9038393e-07 -3.4317756e-07 4.6837503e-07 1.0459543e-06 -3.0545144 0 692656 -3.0545144 -3.0545144 7.4393202e-10 -1.2313962e-09 2.9010263e-09 5.6216595e-10 -3.0545144 0 Loop time of 13.1299 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 = -3.05444731928 -3.05451441901 -3.05451441901 Force two-norm initial, final = 0.0191491 2.52901e-10 Force max component initial, final = 0.0168526 4.72462e-11 Final line search alpha, max atom move = 0.5 2.36231e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.842 | 12.842 | 12.842 | 0.0 | 97.81 Neigh | 0.013648 | 0.013648 | 0.013648 | 0.0 | 0.10 Comm | 0.073915 | 0.073915 | 0.073915 | 0.0 | 0.56 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.01 Other | | 0.1989 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147430 ave 147430 max 147430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147430 Ave neighs/atom = 1270.95 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 : 692656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692656 -3.0534028 -3.0534028 4.0885826 -2.8227993 3.7109291 11.377618 -3.0534028 0 692700 -3.053458 -3.053458 -0.23333984 -1.0013212 0.25149373 0.049807915 -3.053458 0 692800 -3.0534599 -3.0534599 0.070345418 0.11700063 0.053370247 0.040665372 -3.0534599 0 692900 -3.0534599 -3.0534599 -0.013549016 -0.017779167 -0.0178423 -0.0050255828 -3.0534599 0 692982 -3.0534599 -3.0534599 0.0002256827 0.00046358112 0.00044108825 -0.00022762128 -3.0534599 0 Loop time of 6.04219 on 1 procs for 326 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0534028298 -3.05345991186 -3.05345991186 Force two-norm initial, final = 0.0173852 9.45945e-07 Force max component initial, final = 0.0155731 6.34745e-07 Final line search alpha, max atom move = 1 6.34745e-07 Iterations, force evaluations = 326 651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9069 | 5.9069 | 5.9069 | 0.0 | 97.76 Neigh | 0.008966 | 0.008966 | 0.008966 | 0.0 | 0.15 Comm | 0.034191 | 0.034191 | 0.034191 | 0.0 | 0.57 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.01 Other | | 0.09164 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147366 ave 147366 max 147366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147366 Ave neighs/atom = 1270.4 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 : 692982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692982 -3.0525459 -3.0525459 3.3891333 -2.1511933 2.8678381 9.450755 -3.0525459 0 693000 -3.0525817 -3.0525817 0.075677905 0.55423004 -0.54930299 0.22210667 -3.0525817 0 693100 -3.0525857 -3.0525857 -0.016504729 -0.025422722 -0.026247269 0.002155805 -3.0525857 0 693200 -3.0525857 -3.0525857 0.00064666064 -0.0055050696 0.0020010193 0.0054440322 -3.0525857 0 693300 -3.0525857 -3.0525857 0.00063495282 0.00056422017 0.00062958412 0.00071105417 -3.0525857 0 693334 -3.0525857 -3.0525857 -3.7838335e-05 -2.9417582e-05 -4.278307e-05 -4.1314353e-05 -3.0525857 0 Loop time of 6.55061 on 1 procs for 352 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05254594175 -3.05258574297 -3.05258574297 Force two-norm initial, final = 0.0143039 2.45777e-07 Force max component initial, final = 0.0129389 5.85835e-08 Final line search alpha, max atom move = 0.5 2.92918e-08 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4053 | 6.4053 | 6.4053 | 0.0 | 97.78 Neigh | 0.0093958 | 0.0093958 | 0.0093958 | 0.0 | 0.14 Comm | 0.036985 | 0.036985 | 0.036985 | 0.0 | 0.56 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.00 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.01 Other | | 0.09839 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147534 ave 147534 max 147534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147534 Ave neighs/atom = 1271.84 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 : 693334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693334 -3.0519173 -3.0519173 2.511821 -1.491124 2.0404422 6.9861449 -3.0519173 0 693400 -3.0519396 -3.0519396 0.057218949 0.1415948 0.1075183 -0.077456249 -3.0519396 0 693500 -3.0519396 -3.0519396 -0.069379069 -0.039671106 -0.05295584 -0.11551026 -3.0519396 0 693600 -3.0519397 -3.0519397 -0.0047233698 -0.014477831 -0.01060382 0.010911541 -3.0519397 0 693700 -3.0519397 -3.0519397 -0.0017638068 -0.0070573224 0.0044238832 -0.0026579813 -3.0519397 0 693800 -3.0519397 -3.0519397 -0.00019810003 -0.00039319543 -0.00013358291 -6.7521739e-05 -3.0519397 0 693900 -3.0519397 -3.0519397 0.0002742457 0.00023821294 0.00043046286 0.00015406129 -3.0519397 0 693935 -3.0519397 -3.0519397 8.8002661e-06 -3.614459e-05 -1.0515077e-05 7.3060465e-05 -3.0519397 0 Loop time of 11.0734 on 1 procs for 601 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 = -3.05191727606 -3.05193967361 -3.05193967361 Force two-norm initial, final = 0.0105237 1.19122e-07 Force max component initial, final = 0.0095666 1.00045e-07 Final line search alpha, max atom move = 1 1.00045e-07 Iterations, force evaluations = 601 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.838 | 10.838 | 10.838 | 0.0 | 97.88 Neigh | 0.0044701 | 0.0044701 | 0.0044701 | 0.0 | 0.04 Comm | 0.06202 | 0.06202 | 0.06202 | 0.0 | 0.56 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.01 Other | | 0.1678 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147470 ave 147470 max 147470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147470 Ave neighs/atom = 1271.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693935 -3.0515366 -3.0515366 1.5191903 -0.87542557 1.1911439 4.2418526 -3.0515366 0 694000 -3.0515453 -3.0515453 -0.13923359 -0.13098849 -0.13755858 -0.14915369 -3.0515453 0 694100 -3.0515457 -3.0515457 -0.067033544 -0.035599848 -0.098006493 -0.067494292 -3.0515457 0 694200 -3.0515457 -3.0515457 -0.064942675 -0.10952253 -0.037674246 -0.047631248 -3.0515457 0 694300 -3.0515457 -3.0515457 -0.00037356978 -0.00067920599 5.2838714e-06 -0.00044678723 -3.0515457 0 694400 -3.0515457 -3.0515457 -0.00030647738 -0.00069476474 3.8615136e-05 -0.00026328253 -3.0515457 0 694500 -3.0515457 -3.0515457 -1.1201587e-05 -2.6931906e-05 6.5300915e-06 -1.3202948e-05 -3.0515457 0 694600 -3.0515457 -3.0515457 -8.1323697e-07 -1.9040809e-06 6.1600381e-07 -1.1516338e-06 -3.0515457 0 694700 -3.0515457 -3.0515457 1.8357458e-07 2.4466079e-07 3.5436533e-07 -4.8302373e-08 -3.0515457 0 694800 -3.0515457 -3.0515457 2.1284284e-08 5.9474487e-08 1.4473975e-08 -1.0095609e-08 -3.0515457 0 694900 -3.0515457 -3.0515457 1.4240783e-09 3.6185519e-09 7.2475695e-10 -7.1074004e-11 -3.0515457 0 695000 -3.0515457 -3.0515457 -9.0339145e-10 -9.1142406e-10 -1.0457677e-09 -7.5298255e-10 -3.0515457 0 695070 -3.0515457 -3.0515457 -4.7001876e-10 7.1524946e-10 -1.3296066e-09 -7.9569917e-10 -3.0515457 0 Loop time of 21.046 on 1 procs for 1135 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 = -3.05153664016 -3.05154570449 -3.05154570449 Force two-norm initial, final = 0.00638302 2.45805e-12 Force max component initial, final = 0.00580957 1.82116e-12 Final line search alpha, max atom move = 1 1.82116e-12 Iterations, force evaluations = 1135 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.609 | 20.609 | 20.609 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1175 | 0.1175 | 0.1175 | 0.0 | 0.56 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.01 Other | | 0.3181 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147614 ave 147614 max 147614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147614 Ave neighs/atom = 1272.53 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 : 695070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695070 -3.0514124 -3.0514124 0.51972703 -0.27754363 0.40188462 1.4348401 -3.0514124 0 695100 -3.0514141 -3.0514141 0.075534588 0.078048046 0.10561251 0.042943213 -3.0514141 0 695200 -3.0514143 -3.0514143 0.072534596 0.131445 -0.0021566611 0.088315449 -3.0514143 0 695300 -3.0514144 -3.0514144 0.029242016 0.036816478 0.0066491232 0.044260446 -3.0514144 0 695400 -3.0514144 -3.0514144 0.014260129 0.01052494 0.011203167 0.02105228 -3.0514144 0 695500 -3.0514145 -3.0514145 -0.0011743964 -0.00076034139 -7.1649955e-05 -0.0026911977 -3.0514145 0 695600 -3.0514145 -3.0514145 -0.00051658807 0.00028373631 -0.001131068 -0.00070243249 -3.0514145 0 695700 -3.0514145 -3.0514145 -3.5061702e-05 -5.6630839e-05 1.9539279e-05 -6.8093544e-05 -3.0514145 0 695774 -3.0514145 -3.0514145 9.8532349e-06 2.7203403e-05 1.6946561e-05 -1.4590259e-05 -3.0514145 0 Loop time of 13.0842 on 1 procs for 704 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 = -3.05141242115 -3.05141445169 -3.05141445169 Force two-norm initial, final = 0.00222486 6.01822e-08 Force max component initial, final = 0.00196532 3.72624e-08 Final line search alpha, max atom move = 0.5 1.86312e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.811 | 12.811 | 12.811 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073058 | 0.073058 | 0.073058 | 0.0 | 0.56 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.01 Other | | 0.1987 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147614 ave 147614 max 147614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147614 Ave neighs/atom = 1272.53 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 : 695774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695774 -3.0515468 -3.0515468 -0.49954203 0.29285246 -0.38653834 -1.4049402 -3.0515468 0 695800 -3.0515486 -3.0515486 -0.28792585 -0.2280976 -0.1911634 -0.44451655 -3.0515486 0 695900 -3.0515488 -3.0515488 0.016261108 0.043219537 0.026217417 -0.020653631 -3.0515488 0 696000 -3.0515488 -3.0515488 0.012086574 0.0042103029 0.0095456452 0.022503774 -3.0515488 0 696100 -3.0515488 -3.0515488 -0.00066545239 -0.0013600472 -0.0014705989 0.00083428891 -3.0515488 0 696127 -3.0515488 -3.0515488 -2.6146754e-05 -6.2880806e-05 -3.2165737e-05 1.6606281e-05 -3.0515488 0 Loop time of 6.54369 on 1 procs for 353 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05154680588 -3.05154882873 -3.05154882873 Force two-norm initial, final = 0.00218087 2.62137e-07 Force max component initial, final = 0.00192443 8.61282e-08 Final line search alpha, max atom move = 0.5 4.30641e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4068 | 6.4068 | 6.4068 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036568 | 0.036568 | 0.036568 | 0.0 | 0.56 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.01 Other | | 0.09976 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147546 ave 147546 max 147546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147546 Ave neighs/atom = 1271.95 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 : 696127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696127 -3.0519371 -3.0519371 -1.445237 0.87028476 -1.121095 -4.0849006 -3.0519371 0 696200 -3.0519459 -3.0519459 0.0059002168 0.00076287395 0.033374951 -0.016437175 -3.0519459 0 696300 -3.051946 -3.051946 0.0064187635 0.0016581695 0.018892933 -0.0012948122 -3.051946 0 696400 -3.051946 -3.051946 3.549152e-05 7.5965463e-05 8.9097658e-06 2.159933e-05 -3.051946 0 696482 -3.051946 -3.051946 -6.557596e-09 -4.3659708e-07 2.9923274e-07 1.1769156e-07 -3.051946 0 Loop time of 6.6618 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05193711946 -3.05194597261 -3.05194597261 Force two-norm initial, final = 0.00614239 8.92011e-09 Force max component initial, final = 0.00559515 1.99126e-09 Final line search alpha, max atom move = 0.5 9.95628e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5233 | 6.5233 | 6.5233 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037007 | 0.037007 | 0.037007 | 0.0 | 0.56 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.01 Other | | 0.101 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147514 ave 147514 max 147514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147514 Ave neighs/atom = 1271.67 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 : 696482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696482 -3.0525735 -3.0525735 -2.3543259 1.4088478 -1.8782758 -6.5935497 -3.0525735 0 696500 -3.0525922 -3.0525922 0.29923238 0.32031468 0.3015437 0.27583876 -3.0525922 0 696600 -3.0525949 -3.0525949 -0.010681641 -0.057447812 -0.0066612791 0.03206417 -3.0525949 0 696700 -3.052595 -3.052595 -0.0034382255 -0.002205693 -0.0014700228 -0.0066389608 -3.052595 0 696800 -3.052595 -3.052595 2.8316634e-05 -0.00030214667 0.00098547349 -0.00059837692 -3.052595 0 696837 -3.052595 -3.052595 -2.7134005e-07 -4.2423414e-07 4.9020832e-07 -8.7999432e-07 -3.052595 0 Loop time of 6.67879 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05257346365 -3.0525949728 -3.0525949728 Force two-norm initial, final = 0.00991157 6.73708e-08 Force max component initial, final = 0.00903042 1.29517e-08 Final line search alpha, max atom move = 0.5 6.47587e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5335 | 6.5335 | 6.5335 | 0.0 | 97.82 Neigh | 0.005842 | 0.005842 | 0.005842 | 0.0 | 0.09 Comm | 0.037728 | 0.037728 | 0.037728 | 0.0 | 0.56 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.01 Other | | 0.1012 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147582 ave 147582 max 147582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147582 Ave neighs/atom = 1272.26 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 : 696837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696837 -3.0534341 -3.0534341 -3.1168246 1.9890924 -2.6050051 -8.734561 -3.0534341 0 696900 -3.053469 -3.053469 -0.17028002 -0.33173931 -0.75513325 0.5760325 -3.053469 0 697000 -3.0534713 -3.0534713 0.37306972 0.45567475 0.30154075 0.36199365 -3.0534713 0 697100 -3.0534717 -3.0534717 -0.051301255 0.0023220563 -0.041063762 -0.11516206 -3.0534717 0 697200 -3.0534718 -3.0534718 0.0073513414 0.003352602 0.013232566 0.0054688561 -3.0534718 0 697300 -3.0534718 -3.0534718 0.0063281593 0.0093009833 0.0027975462 0.0068859484 -3.0534718 0 697400 -3.0534718 -3.0534718 0.00024424649 0.0013006985 -0.00051341292 -5.454609e-05 -3.0534718 0 697500 -3.0534718 -3.0534718 -5.2761119e-05 0.0002885254 6.0057468e-05 -0.00050686623 -3.0534718 0 697541 -3.0534718 -3.0534718 3.9735661e-06 -2.2868981e-05 3.1614458e-05 3.1752209e-06 -3.0534718 0 Loop time of 13.07 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05343406836 -3.05347177825 -3.05347177825 Force two-norm initial, final = 0.0131997 5.98661e-08 Force max component initial, final = 0.0119608 4.32846e-08 Final line search alpha, max atom move = 0.5 2.16423e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.794 | 12.794 | 12.794 | 0.0 | 97.89 Neigh | 0.0041931 | 0.0041931 | 0.0041931 | 0.0 | 0.03 Comm | 0.073601 | 0.073601 | 0.073601 | 0.0 | 0.56 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.01 Other | | 0.1973 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147610 ave 147610 max 147610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147610 Ave neighs/atom = 1272.5 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 : 697541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697541 -3.0544753 -3.0544753 -3.7041685 2.5645575 -3.3054702 -10.371593 -3.0544753 0 697600 -3.0545245 -3.0545245 0.046792525 -0.1464249 -0.4821699 0.76897238 -3.0545245 0 697700 -3.0545281 -3.0545281 -0.30156001 -0.22636189 -0.47082091 -0.20749722 -3.0545281 0 697800 -3.0545287 -3.0545287 -0.0083709125 -0.056126068 0.087815591 -0.05680226 -3.0545287 0 697900 -3.0545288 -3.0545288 -0.029172904 -0.011473311 -0.057882579 -0.018162823 -3.0545288 0 698000 -3.0545288 -3.0545288 -0.0038833798 0.0059102001 -0.0015603596 -0.01599998 -3.0545288 0 698100 -3.0545288 -3.0545288 -2.811487e-05 -0.00011688851 9.9799766e-05 -6.7255869e-05 -3.0545288 0 698200 -3.0545288 -3.0545288 -3.8560392e-05 -3.8994504e-05 -0.00020859917 0.0001319125 -3.0545288 0 698247 -3.0545288 -3.0545288 -6.105652e-09 -2.4875462e-08 4.3348149e-08 -3.6789643e-08 -3.0545288 0 Loop time of 13.1545 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 = -3.05447531407 -3.05452879343 -3.05452879343 Force two-norm initial, final = 0.0158096 5.69615e-09 Force max component initial, final = 0.0141996 1.2384e-09 Final line search alpha, max atom move = 0.5 6.19199e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.875 | 12.875 | 12.875 | 0.0 | 97.87 Neigh | 0.0059109 | 0.0059109 | 0.0059109 | 0.0 | 0.04 Comm | 0.073449 | 0.073449 | 0.073449 | 0.0 | 0.56 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.01 Other | | 0.1991 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147622 ave 147622 max 147622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147622 Ave neighs/atom = 1272.6 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698247 -3.0556161 -3.0556161 -3.9797145 3.1381872 -3.9488886 -11.128442 -3.0556161 0 698300 -3.0556742 -3.0556742 0.10609584 0.17834047 0.61794208 -0.47799504 -3.0556742 0 698400 -3.0556782 -3.0556782 0.23958379 -0.021073754 0.17362765 0.56619747 -3.0556782 0 698500 -3.0556785 -3.0556785 0.025628498 0.11108231 -0.010727706 -0.023469109 -3.0556785 0 698600 -3.0556785 -3.0556785 -0.0027483923 -0.013137026 0.0067696246 -0.0018777759 -3.0556785 0 698700 -3.0556785 -3.0556785 0.0028347494 0.0058594791 0.0032905372 -0.00064576809 -3.0556785 0 698800 -3.0556785 -3.0556785 -0.0017299971 0.00099316959 -0.0020986002 -0.0040845607 -3.0556785 0 698900 -3.0556785 -3.0556785 -0.00029798501 -0.00038817935 -0.00036574248 -0.0001400332 -3.0556785 0 698960 -3.0556785 -3.0556785 1.8744317e-06 4.5973386e-06 -6.9748713e-07 1.7234437e-06 -3.0556785 0 Loop time of 13.2683 on 1 procs for 713 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 = -3.05561606652 -3.05567854259 -3.05567854259 Force two-norm initial, final = 0.0172539 1.70363e-08 Force max component initial, final = 0.0152321 6.2901e-09 Final line search alpha, max atom move = 0.5 3.14505e-09 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.983 | 12.983 | 12.983 | 0.0 | 97.85 Neigh | 0.0084848 | 0.0084848 | 0.0084848 | 0.0 | 0.06 Comm | 0.074462 | 0.074462 | 0.074462 | 0.0 | 0.56 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.01 Other | | 0.2018 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147490 ave 147490 max 147490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147490 Ave neighs/atom = 1271.47 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 : 698960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698960 -3.0567182 -3.0567182 -3.7556777 3.7555383 -4.4926212 -10.52995 -3.0567182 0 699000 -3.0567722 -3.0567722 -0.42627486 -0.5083576 -0.54646896 -0.22399802 -3.0567722 0 699100 -3.0567754 -3.0567754 -0.043475914 0.087392051 -0.10611084 -0.11170895 -3.0567754 0 699200 -3.0567755 -3.0567755 0.0069876692 0.01651587 0.038864373 -0.034417236 -3.0567755 0 699300 -3.0567755 -3.0567755 0.00038572169 0.00068317978 0.00081110149 -0.0003371162 -3.0567755 0 699400 -3.0567755 -3.0567755 0.00011014344 2.8634965e-05 0.00029679383 5.0015114e-06 -3.0567755 0 699450 -3.0567755 -3.0567755 0.00027774278 0.00041948022 0.00034329029 7.0457823e-05 -3.0567755 0 Loop time of 9.14105 on 1 procs for 490 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05671818309 -3.05677554413 -3.05677554413 Force two-norm initial, final = 0.0169804 7.86976e-07 Force max component initial, final = 0.0144092 5.73771e-07 Final line search alpha, max atom move = 1 5.73771e-07 Iterations, force evaluations = 490 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9404 | 8.9404 | 8.9404 | 0.0 | 97.80 Neigh | 0.009218 | 0.009218 | 0.009218 | 0.0 | 0.10 Comm | 0.051522 | 0.051522 | 0.051522 | 0.0 | 0.56 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.01 Other | | 0.1392 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147450 ave 147450 max 147450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147450 Ave neighs/atom = 1271.12 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 : 699450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699450 -3.057571 -3.057571 -2.8400583 4.3297386 -4.8120896 -8.0378238 -3.057571 0 699500 -3.0576056 -3.0576056 -0.036469986 -0.055932473 -0.3369233 0.28344582 -3.0576056 0 699600 -3.0576069 -3.0576069 -0.11069004 -0.095417576 -0.051075685 -0.18557685 -3.0576069 0 699700 -3.057607 -3.057607 0.031597647 0.081473684 0.014258101 -0.00093884505 -3.057607 0 699800 -3.0576071 -3.0576071 0.019196483 -0.05405154 0.032628012 0.079012977 -3.0576071 0 699900 -3.0576071 -3.0576071 0.0064601661 0.011289984 0.009041735 -0.00095122031 -3.0576071 0 700000 -3.0576071 -3.0576071 0.00065358513 0.0021489394 -0.00043057704 0.00024239298 -3.0576071 0 700100 -3.0576071 -3.0576071 -1.5481549e-05 2.0636749e-06 -2.0630481e-05 -2.787784e-05 -3.0576071 0 700155 -3.0576071 -3.0576071 -2.3105738e-07 5.1013791e-06 -1.8249108e-06 -3.9696405e-06 -3.0576071 0 Loop time of 13.1393 on 1 procs for 705 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 = -3.05757096306 -3.05760711859 -3.05760711859 Force two-norm initial, final = 0.0144788 1.18189e-08 Force max component initial, final = 0.0109963 6.97627e-09 Final line search alpha, max atom move = 0.5 3.48813e-09 Iterations, force evaluations = 705 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.856 | 12.856 | 12.856 | 0.0 | 97.84 Neigh | 0.0084522 | 0.0084522 | 0.0084522 | 0.0 | 0.06 Comm | 0.073798 | 0.073798 | 0.073798 | 0.0 | 0.56 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.01 Other | | 0.2003 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 700155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700155 -3.0579091 -3.0579091 -1.0460854 4.7829963 -4.8097721 -3.1114804 -3.0579091 0 700200 -3.057921 -3.057921 0.071993645 0.23227023 0.065810135 -0.082099433 -3.057921 0 700300 -3.0579216 -3.0579216 0.043061984 0.091880021 -0.015316982 0.052622912 -3.0579216 0 700400 -3.0579217 -3.0579217 -0.00022011266 -0.025781699 -0.013019022 0.038140383 -3.0579217 0 700500 -3.0579217 -3.0579217 -0.00057808201 -0.0017395516 0.0022866233 -0.0022813177 -3.0579217 0 700600 -3.0579217 -3.0579217 -0.0030265607 -0.0039528973 -0.0017829445 -0.0033438404 -3.0579217 0 700700 -3.0579217 -3.0579217 -0.00019066594 1.430053e-06 -0.00032563763 -0.00024779024 -3.0579217 0 700800 -3.0579217 -3.0579217 -0.00023534829 -0.00044430717 -0.00010523744 -0.00015650027 -3.0579217 0 700861 -3.0579217 -3.0579217 -1.2700932e-08 -3.2705748e-06 3.8922657e-06 -6.5979368e-07 -3.0579217 0 Loop time of 13.2292 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05790908461 -3.0579217244 -3.0579217244 Force two-norm initial, final = 0.0103708 2.901e-08 Force max component initial, final = 0.00657896 5.33803e-09 Final line search alpha, max atom move = 0.5 2.66901e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.953 | 12.953 | 12.953 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074388 | 0.074388 | 0.074388 | 0.0 | 0.56 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.01 Other | | 0.2006 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 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 : 700861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700861 -3.0574933 -3.0574933 1.5616602 4.9441915 -4.3636728 4.1044621 -3.0574933 0 700900 -3.0575117 -3.0575117 0.16367737 0.11805731 0.41461441 -0.041639612 -3.0575117 0 701000 -3.0575125 -3.0575125 0.02574912 0.0034790191 -0.012637145 0.086405486 -3.0575125 0 701100 -3.0575126 -3.0575126 0.0055250259 0.0095793342 -0.0071956612 0.014191405 -3.0575126 0 701200 -3.0575126 -3.0575126 0.003453633 0.0092671639 -0.0051909209 0.0062846559 -3.0575126 0 701300 -3.0575126 -3.0575126 0.0011320866 0.0018141854 0.00062040459 0.00096166974 -3.0575126 0 701400 -3.0575126 -3.0575126 -5.7984289e-05 -2.6803654e-05 -0.00011425041 -3.2898799e-05 -3.0575126 0 701500 -3.0575126 -3.0575126 -2.8821358e-09 -5.2096383e-07 4.9476449e-07 1.7552935e-08 -3.0575126 0 701567 -3.0575126 -3.0575126 -2.9945101e-10 2.3429336e-10 -3.3162205e-10 -8.0102432e-10 -3.0575126 0 Loop time of 13.025 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05749328188 -3.05751257604 -3.05751257604 Force two-norm initial, final = 0.010902 1.53474e-11 Force max component initial, final = 0.00676239 3.19171e-12 Final line search alpha, max atom move = 0.5 1.59586e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.754 | 12.754 | 12.754 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073433 | 0.073433 | 0.073433 | 0.0 | 0.56 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.01 Other | | 0.1967 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 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 : 701567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701567 -3.0562432 -3.0562432 4.5872665 4.6830495 -3.5345906 12.613341 -3.0562432 0 701600 -3.0563205 -3.0563205 0.20490968 0.24856808 0.1705213 0.19563965 -3.0563205 0 701700 -3.0563243 -3.0563243 0.014600226 0.040704612 -0.012942015 0.016038082 -3.0563243 0 701800 -3.0563245 -3.0563245 0.0032378028 0.00074701008 0.0037418137 0.0052245848 -3.0563245 0 701900 -3.0563245 -3.0563245 0.00062800188 0.00082474277 0.00090845607 0.0001508068 -3.0563245 0 702000 -3.0563245 -3.0563245 -0.00032217944 -0.00041516768 -0.00033378906 -0.00021758157 -3.0563245 0 702100 -3.0563245 -3.0563245 1.9871981e-05 3.2691964e-06 -1.825181e-05 7.4598557e-05 -3.0563245 0 702200 -3.0563245 -3.0563245 2.9417887e-05 3.643641e-05 4.0141113e-05 1.1676138e-05 -3.0563245 0 702273 -3.0563245 -3.0563245 -2.5706445e-10 5.8416376e-08 -4.6490865e-08 -1.2696704e-08 -3.0563245 0 Loop time of 12.9942 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 = -3.05624321722 -3.05632447962 -3.05632447962 Force two-norm initial, final = 0.0197415 7.50312e-10 Force max component initial, final = 0.0172533 1.3257e-10 Final line search alpha, max atom move = 0.5 6.62849e-11 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.709 | 12.709 | 12.709 | 0.0 | 97.80 Neigh | 0.012719 | 0.012719 | 0.012719 | 0.0 | 0.10 Comm | 0.073349 | 0.073349 | 0.073349 | 0.0 | 0.56 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.01 Other | | 0.1984 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 702273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702273 -3.0543106 -3.0543106 7.2400612 3.8525416 -2.5314958 20.399138 -3.0543106 0 702300 -3.0544758 -3.0544758 -2.7817942 -4.8888385 -1.3495353 -2.1070087 -3.0544758 0 702400 -3.054492 -3.054492 0.013696983 0.094320411 0.037467576 -0.090697039 -3.054492 0 702500 -3.0544922 -3.0544922 0.017153811 0.014037118 0.0055222376 0.031902076 -3.0544922 0 702600 -3.0544923 -3.0544923 0.0041676184 0.0057667604 -0.010721093 0.017457188 -3.0544923 0 702700 -3.0544923 -3.0544923 -0.00084423907 -0.00097672319 -0.00039284954 -0.0011631445 -3.0544923 0 702800 -3.0544923 -3.0544923 0.00023082448 0.0010437162 0.00065683637 -0.0010080791 -3.0544923 0 702844 -3.0544923 -3.0544923 -0.00040386019 -0.00053075522 -0.00081239262 0.00013156728 -3.0544923 0 Loop time of 10.585 on 1 procs for 571 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05431060659 -3.05449226131 -3.05449226131 Force two-norm initial, final = 0.0297152 1.40192e-06 Force max component initial, final = 0.0279104 1.11207e-06 Final line search alpha, max atom move = 1 1.11207e-06 Iterations, force evaluations = 571 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.353 | 10.353 | 10.353 | 0.0 | 97.80 Neigh | 0.011724 | 0.011724 | 0.011724 | 0.0 | 0.11 Comm | 0.059872 | 0.059872 | 0.059872 | 0.0 | 0.57 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.01 Other | | 0.16 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147098 ave 147098 max 147098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147098 Ave neighs/atom = 1268.09 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 : 702844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702844 -3.0519971 -3.0519971 9.0214175 2.7064327 -1.5821514 25.939971 -3.0519971 0 702900 -3.0522548 -3.0522548 1.5806672 2.2610542 2.3812406 0.099706742 -3.0522548 0 703000 -3.0522667 -3.0522667 -0.16293861 0.057937091 0.39199508 -0.93874801 -3.0522667 0 703100 -3.052269 -3.052269 -0.13818641 -0.10215259 -0.14139975 -0.17100688 -3.052269 0 703200 -3.0522691 -3.0522691 -0.00064650575 0.032858462 0.05051261 -0.085310589 -3.0522691 0 703300 -3.0522692 -3.0522692 -0.023429034 0.0013780112 -0.034042222 -0.037622891 -3.0522692 0 703400 -3.0522692 -3.0522692 -6.2016349e-05 -0.00036532308 -0.00045521576 0.00063448979 -3.0522692 0 703500 -3.0522692 -3.0522692 4.6903644e-05 4.5069712e-05 4.417599e-05 5.146523e-05 -3.0522692 0 703549 -3.0522692 -3.0522692 2.0718647e-07 -4.0849471e-06 9.6758407e-07 3.7389224e-06 -3.0522692 0 Loop time of 13.1517 on 1 procs for 705 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05199712007 -3.05226919254 -3.05226919254 Force two-norm initial, final = 0.0371142 9.44453e-09 Force max component initial, final = 0.035506 5.59474e-09 Final line search alpha, max atom move = 0.5 2.79737e-09 Iterations, force evaluations = 705 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.867 | 12.867 | 12.867 | 0.0 | 97.83 Neigh | 0.010687 | 0.010687 | 0.010687 | 0.0 | 0.08 Comm | 0.074305 | 0.074305 | 0.074305 | 0.0 | 0.56 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.01 Other | | 0.1991 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147026 ave 147026 max 147026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147026 Ave neighs/atom = 1267.47 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 : 703549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703549 -3.0495971 -3.0495971 9.7462559 1.5009975 -0.85059672 28.588367 -3.0495971 0 703600 -3.0499072 -3.0499072 2.0068998 2.5261626 1.3510544 2.1434826 -3.0499072 0 703700 -3.0499121 -3.0499121 -0.41926951 -0.33377541 -0.41383621 -0.51019691 -3.0499121 0 703800 -3.0499132 -3.0499132 -0.16046825 -0.10359365 -0.031265752 -0.34654536 -3.0499132 0 703900 -3.0499134 -3.0499134 -0.035317603 0.0058626635 -0.047730707 -0.064084766 -3.0499134 0 704000 -3.0499136 -3.0499136 0.0034608622 0.0043984042 0.0046164594 0.0013677231 -3.0499136 0 704100 -3.0499136 -3.0499136 0.007836574 0.012637019 0.010398404 0.00047429931 -3.0499136 0 704200 -3.0499136 -3.0499136 0.0010751512 0.001884059 8.4391477e-05 0.0012570033 -3.0499136 0 704300 -3.0499136 -3.0499136 -8.9857663e-05 -0.00052779388 -0.00057957487 0.00083779576 -3.0499136 0 704400 -3.0499136 -3.0499136 -2.0605971e-06 -3.2982501e-05 -0.00011478734 0.00014158805 -3.0499136 0 704462 -3.0499136 -3.0499136 -7.9831578e-08 -2.1634114e-07 3.6022164e-07 -3.8337523e-07 -3.0499136 0 Loop time of 16.9388 on 1 procs for 913 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04959710483 -3.04991358301 -3.04991358301 Force two-norm initial, final = 0.0406656 1.04901e-09 Force max component initial, final = 0.0391513 5.24982e-10 Final line search alpha, max atom move = 0.5 2.62491e-10 Iterations, force evaluations = 913 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.569 | 16.569 | 16.569 | 0.0 | 97.82 Neigh | 0.016861 | 0.016861 | 0.016861 | 0.0 | 0.10 Comm | 0.095699 | 0.095699 | 0.095699 | 0.0 | 0.56 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.01 Other | | 0.256 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146926 ave 146926 max 146926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146926 Ave neighs/atom = 1266.6 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 : 704462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704462 -3.0473064 -3.0473064 9.6234561 0.46083764 -0.34872888 28.758259 -3.0473064 0 704500 -3.047605 -3.047605 -0.43465431 -0.77847201 -0.074550283 -0.45094063 -3.047605 0 704600 -3.0476186 -3.0476186 -0.015353089 -0.14009589 -0.11393676 0.20797338 -3.0476186 0 704700 -3.0476189 -3.0476189 0.018255946 0.0031572913 -0.0011130183 0.052723565 -3.0476189 0 704800 -3.0476189 -3.0476189 0.040249073 0.029824755 0.032992025 0.057930439 -3.0476189 0 704900 -3.0476189 -3.0476189 -0.0032582863 -0.0022763435 -0.00015433333 -0.007344182 -3.0476189 0 705000 -3.0476189 -3.0476189 2.5591639e-05 -4.6927546e-05 0.00059596152 -0.00047225906 -3.0476189 0 705100 -3.0476189 -3.0476189 9.1896989e-05 9.3902142e-05 0.00011452013 6.7268696e-05 -3.0476189 0 705169 -3.0476189 -3.0476189 3.8042018e-09 -4.1402356e-09 1.3830789e-07 -1.2275505e-07 -3.0476189 0 Loop time of 13.3116 on 1 procs for 707 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 = -3.04730639072 -3.04761890875 -3.04761890875 Force two-norm initial, final = 0.0408231 4.78565e-09 Force max component initial, final = 0.0394067 9.75737e-10 Final line search alpha, max atom move = 0.5 4.87869e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.015 | 13.015 | 13.015 | 0.0 | 97.77 Neigh | 0.018848 | 0.018848 | 0.018848 | 0.0 | 0.14 Comm | 0.075364 | 0.075364 | 0.075364 | 0.0 | 0.57 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.01 Other | | 0.2017 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146882 ave 146882 max 146882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146882 Ave neighs/atom = 1266.22 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 : 705169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705169 -3.0452257 -3.0452257 8.9464458 -0.30432311 -0.06122587 27.204886 -3.0452257 0 705200 -3.0454862 -3.0454862 -0.72811904 -0.84322643 -0.93951886 -0.40161182 -3.0454862 0 705300 -3.0455013 -3.0455013 0.52609991 0.55156441 0.45700922 0.56972611 -3.0455013 0 705400 -3.0455021 -3.0455021 -0.088501809 -0.061747314 -0.056862964 -0.14689515 -3.0455021 0 705500 -3.0455023 -3.0455023 0.0096628876 -0.008015636 0.0073125471 0.029691752 -3.0455023 0 705600 -3.0455023 -3.0455023 -0.005852467 -0.010432559 -0.0035099278 -0.0036149138 -3.0455023 0 705700 -3.0455023 -3.0455023 -0.0038091136 0.00094083394 -0.0065939913 -0.0057741834 -3.0455023 0 705800 -3.0455023 -3.0455023 0.00013789226 0.00056237394 4.1693277e-05 -0.00019039043 -3.0455023 0 705875 -3.0455023 -3.0455023 -2.874313e-08 -1.7243598e-07 6.3079698e-09 7.9898617e-08 -3.0455023 0 Loop time of 13.0162 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04522566719 -3.04550228657 -3.04550228657 Force two-norm initial, final = 0.0385968 1.8632e-08 Force max component initial, final = 0.0373002 3.72756e-09 Final line search alpha, max atom move = 0.5 1.86378e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.733 | 12.733 | 12.733 | 0.0 | 97.82 Neigh | 0.0093622 | 0.0093622 | 0.0093622 | 0.0 | 0.07 Comm | 0.074491 | 0.074491 | 0.074491 | 0.0 | 0.57 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.01 Other | | 0.1986 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146703 ave 146703 max 146703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146703 Ave neighs/atom = 1264.68 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 : 705875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705875 -3.0433955 -3.0433955 7.9814862 -0.79538808 0.089973131 24.649874 -3.0433955 0 705900 -3.0436066 -3.0436066 0.058239427 0.086130758 0.10821042 -0.019622892 -3.0436066 0 706000 -3.0436213 -3.0436213 -0.12738735 0.28644084 -0.32293001 -0.34567288 -3.0436213 0 706100 -3.0436219 -3.0436219 -0.087137286 0.044231998 -0.28671917 -0.018924688 -3.0436219 0 706200 -3.0436221 -3.0436221 -0.08747194 -0.060680597 -0.032848215 -0.16888701 -3.0436221 0 706300 -3.0436221 -3.0436221 -0.0057185 0.00095910078 0.025763641 -0.043878242 -3.0436221 0 706400 -3.0436221 -3.0436221 -0.014536265 -0.014348907 -0.011192903 -0.018066985 -3.0436221 0 706500 -3.0436221 -3.0436221 -0.00082561339 -0.0019032092 -0.0018720056 0.0012983747 -3.0436221 0 706579 -3.0436221 -3.0436221 -8.1278062e-05 -0.0001464429 -0.00015811616 6.0724869e-05 -3.0436221 0 Loop time of 13.0549 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04339548842 -3.04362214801 -3.04362214801 Force two-norm initial, final = 0.0349749 3.31381e-07 Force max component initial, final = 0.0338165 2.17018e-07 Final line search alpha, max atom move = 0.5 1.08509e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.766 | 12.766 | 12.766 | 0.0 | 97.79 Neigh | 0.013966 | 0.013966 | 0.013966 | 0.0 | 0.11 Comm | 0.073703 | 0.073703 | 0.073703 | 0.0 | 0.56 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.01 Other | | 0.1997 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146562 ave 146562 max 146562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146562 Ave neighs/atom = 1263.47 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 : 706579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706579 -3.0433107 -3.0433107 1.1962753 0.2610387 -0.40500232 3.7327894 -3.0433107 0 706600 -3.0433159 -3.0433159 -0.35559796 -0.69093529 -0.30403685 -0.071821735 -3.0433159 0 706700 -3.0433165 -3.0433165 -0.0057788806 -0.15121149 0.0668905 0.066984351 -3.0433165 0 706800 -3.0433165 -3.0433165 0.0025879565 0.005604411 -0.0029116777 0.0050711361 -3.0433165 0 706900 -3.0433165 -3.0433165 0.0015790017 0.001111591 0.0022905104 0.0013349039 -3.0433165 0 707000 -3.0433165 -3.0433165 -0.00020392411 -0.00013947702 -0.00016778405 -0.00030451126 -3.0433165 0 707100 -3.0433165 -3.0433165 7.6729509e-06 4.2461149e-05 4.9886626e-05 -6.9328922e-05 -3.0433165 0 707200 -3.0433165 -3.0433165 8.1321542e-05 7.8812451e-05 7.2234087e-05 9.2918088e-05 -3.0433165 0 707300 -3.0433165 -3.0433165 -1.5705741e-06 -1.9912643e-06 1.0397697e-07 -2.824435e-06 -3.0433165 0 707353 -3.0433165 -3.0433165 9.6352057e-08 3.6499623e-07 1.303424e-07 -2.0628245e-07 -3.0433165 0 Loop time of 14.4097 on 1 procs for 774 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04331074592 -3.043316526 -3.043316526 Force two-norm initial, final = 0.0053328 6.05352e-10 Force max component initial, final = 0.00512365 5.01038e-10 Final line search alpha, max atom move = 1 5.01038e-10 Iterations, force evaluations = 774 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.109 | 14.109 | 14.109 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080566 | 0.080566 | 0.080566 | 0.0 | 0.56 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.01 Other | | 0.2191 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146550 ave 146550 max 146550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146550 Ave neighs/atom = 1263.36 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 : 707353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707353 -3.0415215 -3.0415215 6.8879631 -1.0398589 0.082810873 21.620937 -3.0415215 0 707400 -3.0416935 -3.0416935 0.32875267 0.35155589 0.29520346 0.33949864 -3.0416935 0 707500 -3.0416963 -3.0416963 0.0053602841 0.064519126 0.092089727 -0.140528 -3.0416963 0 707600 -3.0416967 -3.0416967 -0.014353792 0.0098742076 -0.04208254 -0.010853042 -3.0416967 0 707700 -3.0416968 -3.0416968 -0.0036548156 -0.016222107 0.0087957734 -0.0035381137 -3.0416968 0 707800 -3.0416968 -3.0416968 0.023334682 0.043535899 0.0017896954 0.024678452 -3.0416968 0 707900 -3.0416968 -3.0416968 -0.0034839196 -0.00071559813 -0.0028889037 -0.0068472568 -3.0416968 0 708000 -3.0416968 -3.0416968 0.0055044006 -0.0016066095 0.0079772496 0.010142562 -3.0416968 0 708100 -3.0416968 -3.0416968 0.0006483557 0.00091904295 0.00070690362 0.00031912053 -3.0416968 0 708200 -3.0416968 -3.0416968 -3.5862676e-06 -0.00011416532 -0.00026384377 0.00036725029 -3.0416968 0 708300 -3.0416968 -3.0416968 -5.6045924e-05 -5.1545723e-05 -0.00012795653 1.1364477e-05 -3.0416968 0 708400 -3.0416968 -3.0416968 4.7637222e-06 5.6342824e-05 2.2236605e-05 -6.4288262e-05 -3.0416968 0 708410 -3.0416968 -3.0416968 -8.1892111e-07 -5.7016226e-07 -1.2650297e-06 -6.2157135e-07 -3.0416968 0 Loop time of 19.5507 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04152145076 -3.04169680762 -3.04169680762 Force two-norm initial, final = 0.0306897 3.79293e-08 Force max component initial, final = 0.0296797 9.3408e-09 Final line search alpha, max atom move = 0.5 4.6704e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.133 | 19.133 | 19.133 | 0.0 | 97.86 Neigh | 0.0092769 | 0.0092769 | 0.0092769 | 0.0 | 0.05 Comm | 0.11018 | 0.11018 | 0.11018 | 0.0 | 0.56 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.01 Other | | 0.297 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146578 ave 146578 max 146578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146578 Ave neighs/atom = 1263.6 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 : 708410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708410 -3.040212 -3.040212 5.7623296 -1.1293415 0.11060356 18.305727 -3.040212 0 708500 -3.0403356 -3.0403356 0.10801218 -0.29773336 -0.14108425 0.76285414 -3.0403356 0 708600 -3.0403389 -3.0403389 -0.034228939 0.074083938 0.001363979 -0.17813473 -3.0403389 0 708700 -3.0403391 -3.0403391 0.046601356 -0.020437812 0.023473563 0.13676832 -3.0403391 0 708800 -3.0403391 -3.0403391 0.0029779009 0.01288086 0.0082152758 -0.012162433 -3.0403391 0 708900 -3.0403391 -3.0403391 0.00060198342 0.0011312265 0.00090713297 -0.00023240924 -3.0403391 0 709000 -3.0403391 -3.0403391 2.6247188e-05 1.878528e-05 2.4198506e-05 3.5757777e-05 -3.0403391 0 709100 -3.0403391 -3.0403391 2.021428e-08 -4.1634181e-07 -2.5917151e-07 7.3615617e-07 -3.0403391 0 709116 -3.0403391 -3.0403391 -1.4224146e-09 -1.1314909e-07 1.3131246e-07 -2.2430623e-08 -3.0403391 0 Loop time of 13.2203 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04021203239 -3.04033913734 -3.04033913734 Force two-norm initial, final = 0.0259986 1.1264e-09 Force max component initial, final = 0.0251409 2.60963e-10 Final line search alpha, max atom move = 0.5 1.30481e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.929 | 12.929 | 12.929 | 0.0 | 97.79 Neigh | 0.016014 | 0.016014 | 0.016014 | 0.0 | 0.12 Comm | 0.074496 | 0.074496 | 0.074496 | 0.0 | 0.56 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.01 Other | | 0.1999 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146542 ave 146542 max 146542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146542 Ave neighs/atom = 1263.29 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 : 709116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709116 -3.039147 -3.039147 4.6904575 -1.0719859 0.11318531 15.030173 -3.039147 0 709200 -3.0392299 -3.0392299 -0.28145607 -0.82051856 0.21603908 -0.23988872 -3.0392299 0 709300 -3.0392333 -3.0392333 0.40511387 0.3673063 0.25890528 0.58913003 -3.0392333 0 709400 -3.0392337 -3.0392337 -0.015070299 0.020104319 -0.11670155 0.051386336 -3.0392337 0 709500 -3.0392338 -3.0392338 0.032166073 0.098964233 0.09087565 -0.093341665 -3.0392338 0 709600 -3.0392338 -3.0392338 -0.013519692 -0.01858418 -0.024977887 0.0030029895 -3.0392338 0 709700 -3.0392338 -3.0392338 0.0039075849 0.0042200769 0.0046400047 0.0028626732 -3.0392338 0 709800 -3.0392338 -3.0392338 -0.0002095539 -0.00021071659 -0.00015537443 -0.00026257066 -3.0392338 0 709838 -3.0392338 -3.0392338 -2.5223081e-05 -3.5114266e-06 -4.5451524e-05 -2.6706291e-05 -3.0392338 0 Loop time of 13.3328 on 1 procs for 722 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03914703595 -3.03923379715 -3.03923379715 Force two-norm initial, final = 0.0213558 1.46252e-07 Force max component initial, final = 0.0206509 6.24683e-08 Final line search alpha, max atom move = 0.5 3.12342e-08 Iterations, force evaluations = 722 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.039 | 13.039 | 13.039 | 0.0 | 97.80 Neigh | 0.015161 | 0.015161 | 0.015161 | 0.0 | 0.11 Comm | 0.075307 | 0.075307 | 0.075307 | 0.0 | 0.56 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.01 Other | | 0.2022 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146488 ave 146488 max 146488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146488 Ave neighs/atom = 1262.83 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 : 709838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709838 -3.0383141 -3.0383141 3.6518817 -0.9252633 0.091820052 11.789088 -3.0383141 0 709900 -3.038368 -3.038368 -0.045134582 -0.51405633 0.27526205 0.10339053 -3.038368 0 710000 -3.0383686 -3.0383686 0.014837575 -0.0024549964 -0.033797262 0.080764983 -3.0383686 0 710100 -3.0383686 -3.0383686 0.0037384198 -0.013230075 0.011708572 0.012736762 -3.0383686 0 710200 -3.0383686 -3.0383686 -0.0033097571 -0.0042697588 -0.0041604647 -0.0014990479 -3.0383686 0 710300 -3.0383686 -3.0383686 0.00048049111 -0.00056137638 0.001207082 0.0007957677 -3.0383686 0 710400 -3.0383686 -3.0383686 -4.8565984e-05 3.2528623e-05 0.00049689774 -0.00067512431 -3.0383686 0 710500 -3.0383686 -3.0383686 4.2760634e-06 6.6141354e-05 -0.00022220887 0.00016889571 -3.0383686 0 710544 -3.0383686 -3.0383686 -6.1333393e-07 -5.9722136e-07 -1.4938142e-06 2.5103371e-07 -3.0383686 0 Loop time of 13.0825 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0383141014 -3.03836864942 -3.03836864942 Force two-norm initial, final = 0.0167612 9.80251e-08 Force max component initial, final = 0.0162035 1.7842e-08 Final line search alpha, max atom move = 0.5 8.92099e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.799 | 12.799 | 12.799 | 0.0 | 97.83 Neigh | 0.009445 | 0.009445 | 0.009445 | 0.0 | 0.07 Comm | 0.074149 | 0.074149 | 0.074149 | 0.0 | 0.57 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.01 Other | | 0.1992 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146460 ave 146460 max 146460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146460 Ave neighs/atom = 1262.59 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 : 710544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710544 -3.0377017 -3.0377017 2.6623052 -0.73630041 0.068796957 8.654419 -3.0377017 0 710600 -3.0377295 -3.0377295 -0.0024086178 -0.71444101 0.3572494 0.34996576 -3.0377295 0 710700 -3.0377316 -3.0377316 -0.14477218 0.11894862 -0.33715255 -0.21611262 -3.0377316 0 710800 -3.037732 -3.037732 -0.027652944 -0.082710717 0.0022016367 -0.0024497515 -3.037732 0 710900 -3.037732 -3.037732 -0.0028994198 -0.0005125894 -0.0092105703 0.0010249003 -3.037732 0 711000 -3.037732 -3.037732 -0.0076384156 0.011414933 7.785207e-05 -0.034408032 -3.037732 0 711100 -3.037732 -3.037732 0.01125133 0.019277807 0.011120161 0.0033560209 -3.037732 0 711200 -3.037732 -3.037732 0.0010927879 -0.0049384191 0.0054857561 0.0027310267 -3.037732 0 711300 -3.037732 -3.037732 0.0018798247 0.00019401852 0.0015167446 0.0039287109 -3.037732 0 711346 -3.037732 -3.037732 -0.00068873638 -0.0019543382 -0.00094070396 0.00082883299 -3.037732 0 Loop time of 14.9998 on 1 procs for 802 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 = -3.03770168528 -3.0377320483 -3.0377320483 Force two-norm initial, final = 0.0123165 3.64595e-06 Force max component initial, final = 0.0118984 2.6875e-06 Final line search alpha, max atom move = 1 2.6875e-06 Iterations, force evaluations = 802 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.674 | 14.674 | 14.674 | 0.0 | 97.83 Neigh | 0.0097487 | 0.0097487 | 0.0097487 | 0.0 | 0.06 Comm | 0.084702 | 0.084702 | 0.084702 | 0.0 | 0.56 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146353 ave 146353 max 146353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146353 Ave neighs/atom = 1261.66 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 : 711346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711346 -3.0373006 -3.0373006 1.7374475 -0.49932028 0.042955972 5.6687068 -3.0373006 0 711400 -3.037314 -3.037314 0.037103652 -0.18396525 0.14516317 0.15011304 -3.037314 0 711500 -3.0373143 -3.0373143 -0.024617409 -0.047643068 0.036073782 -0.062282942 -3.0373143 0 711600 -3.0373144 -3.0373144 0.026920632 -0.0019449121 0.031395464 0.051311344 -3.0373144 0 711700 -3.0373144 -3.0373144 -0.0027091469 -0.0026553935 -0.0028063104 -0.0026657368 -3.0373144 0 711800 -3.0373144 -3.0373144 0.00092307232 -0.019110636 0.00281381 0.019066043 -3.0373144 0 711900 -3.0373144 -3.0373144 0.011624458 0.0040191437 0.024621677 0.0062325525 -3.0373144 0 712000 -3.0373144 -3.0373144 -0.0078607095 -0.0031761096 -0.01255451 -0.0078515086 -3.0373144 0 712063 -3.0373144 -3.0373144 -8.1509237e-06 -0.00018603998 0.00014669444 1.4892768e-05 -3.0373144 0 Loop time of 13.2672 on 1 procs for 717 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 = -3.03730063066 -3.03731439796 -3.03731439796 Force two-norm initial, final = 0.00807837 4.24158e-07 Force max component initial, final = 0.00779516 2.55866e-07 Final line search alpha, max atom move = 0.5 1.27933e-07 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.986 | 12.986 | 12.986 | 0.0 | 97.88 Neigh | 0.0050192 | 0.0050192 | 0.0050192 | 0.0 | 0.04 Comm | 0.074466 | 0.074466 | 0.074466 | 0.0 | 0.56 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.01 Other | | 0.2009 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146321 ave 146321 max 146321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146321 Ave neighs/atom = 1261.39 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712063 -3.0371049 -3.0371049 0.8473662 -0.24939693 0.018641662 2.7728539 -3.0371049 0 712100 -3.0371087 -3.0371087 -0.20145132 -0.26021787 -0.23456966 -0.10956643 -3.0371087 0 712200 -3.037109 -3.037109 0.11588222 0.11475753 0.11348254 0.1194066 -3.037109 0 712300 -3.037109 -3.037109 -0.0049928065 0.011269042 0.0065037874 -0.032751249 -3.037109 0 712400 -3.037109 -3.037109 -0.00057975158 -0.0011490618 -0.0013002361 0.00071004318 -3.037109 0 712416 -3.037109 -3.037109 4.3719785e-05 -1.2243082e-05 3.3006103e-05 0.00011039634 -3.037109 0 Loop time of 6.49527 on 1 procs for 353 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03710492269 -3.03710901979 -3.03710901979 Force two-norm initial, final = 0.00397939 5.0173e-07 Force max component initial, final = 0.00381355 1.5183e-07 Final line search alpha, max atom move = 0.5 7.5915e-08 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3594 | 6.3594 | 6.3594 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036479 | 0.036479 | 0.036479 | 0.0 | 0.56 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.01 Other | | 0.09888 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146334 ave 146334 max 146334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146334 Ave neighs/atom = 1261.5 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 : 712416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712416 -3.0371116 -3.0371116 -0.0063913702 0.01727801 -0.0069267994 -0.029525321 -3.0371116 0 712500 -3.0371126 -3.0371126 -0.10369783 -0.17620331 -0.1398839 0.0049937241 -3.0371126 0 712600 -3.0371126 -3.0371126 0.00908708 -0.0038186014 -0.01169085 0.042770691 -3.0371126 0 712700 -3.0371126 -3.0371126 0.0078637427 0.0026122687 0.007924896 0.013054063 -3.0371126 0 712771 -3.0371126 -3.0371126 7.7933856e-08 1.9988471e-06 -2.1486135e-06 3.8356797e-07 -3.0371126 0 Loop time of 6.68122 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03711164514 -3.03711264258 -3.03711264258 Force two-norm initial, final = 0.000528704 9.48977e-08 Force max component initial, final = 0.000190221 1.58818e-08 Final line search alpha, max atom move = 0.5 7.94092e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5424 | 6.5424 | 6.5424 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037251 | 0.037251 | 0.037251 | 0.0 | 0.56 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.01 Other | | 0.1011 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146297 ave 146297 max 146297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146297 Ave neighs/atom = 1261.18 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 : 712771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712771 -3.037321 -3.037321 -0.84702166 0.25455892 -0.030372284 -2.7652516 -3.037321 0 712800 -3.0373249 -3.0373249 -0.31855676 -0.38414851 -0.24506544 -0.32645633 -3.0373249 0 712900 -3.0373252 -3.0373252 -0.00040069817 0.0069949703 0.0040684109 -0.012265476 -3.0373252 0 713000 -3.0373252 -3.0373252 0.0004827164 0.00028757272 0.00044952996 0.00071104651 -3.0373252 0 713100 -3.0373252 -3.0373252 -0.00013301723 -0.00011976841 -0.00011071033 -0.00016857294 -3.0373252 0 713126 -3.0373252 -3.0373252 -5.2063883e-08 -6.3644817e-07 8.3022635e-07 -3.4996982e-07 -3.0373252 0 Loop time of 6.55323 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03732104498 -3.03732524374 -3.03732524374 Force two-norm initial, final = 0.00396547 3.68348e-08 Force max component initial, final = 0.00380335 7.56139e-09 Final line search alpha, max atom move = 0.5 3.7807e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4168 | 6.4168 | 6.4168 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037006 | 0.037006 | 0.037006 | 0.0 | 0.56 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.01 Other | | 0.09885 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146273 ave 146273 max 146273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146273 Ave neighs/atom = 1260.97 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 : 713126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713126 -3.0377366 -3.0377366 -1.6777708 0.47886185 -0.069652521 -5.4425217 -3.0377366 0 713200 -3.0377495 -3.0377495 -0.23970812 -0.23221099 -0.212287 -0.27462639 -3.0377495 0 713300 -3.0377501 -3.0377501 -0.075645118 0.0094096972 -0.00096772511 -0.23537733 -3.0377501 0 713400 -3.0377502 -3.0377502 0.010927608 0.032748877 0.026991244 -0.026957298 -3.0377502 0 713500 -3.0377502 -3.0377502 0.00084759806 0.0013145865 0.00085901524 0.00036919245 -3.0377502 0 713600 -3.0377502 -3.0377502 0.00020969768 -0.00058979648 -0.00032312786 0.0015420174 -3.0377502 0 713700 -3.0377502 -3.0377502 -0.0019635931 -0.0015860512 -0.0021116646 -0.0021930635 -3.0377502 0 713800 -3.0377502 -3.0377502 -7.7909237e-06 3.9137046e-05 1.2002717e-05 -7.4512534e-05 -3.0377502 0 713830 -3.0377502 -3.0377502 1.2827193e-05 3.4458423e-05 2.4683322e-05 -2.0660167e-05 -3.0377502 0 Loop time of 13.0905 on 1 procs for 704 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 = -3.03773655444 -3.03775017528 -3.03775017528 Force two-norm initial, final = 0.00775282 6.95781e-08 Force max component initial, final = 0.00748515 4.73837e-08 Final line search alpha, max atom move = 0.5 2.36919e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.813 | 12.813 | 12.813 | 0.0 | 97.88 Neigh | 0.0049009 | 0.0049009 | 0.0049009 | 0.0 | 0.04 Comm | 0.07272 | 0.07272 | 0.07272 | 0.0 | 0.56 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 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: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146448 ave 146448 max 146448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146448 Ave neighs/atom = 1262.48 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713830 -3.0383649 -3.0383649 -2.4886996 0.68684231 -0.088568349 -8.0643729 -3.0383649 0 713900 -3.0383927 -3.0383927 -0.065417874 -0.31394707 0.085625957 0.032067492 -3.0383927 0 714000 -3.0383939 -3.0383939 -0.071884767 -0.041093163 -0.045615271 -0.12894587 -3.0383939 0 714100 -3.0383941 -3.0383941 -0.010016285 -0.040154773 -0.085725327 0.095831246 -3.0383941 0 714200 -3.0383942 -3.0383942 -0.04649759 0.021785921 -0.012525083 -0.14875361 -3.0383942 0 714300 -3.0383942 -3.0383942 -0.0052768975 -0.0035983474 0.0016743328 -0.013906678 -3.0383942 0 714400 -3.0383942 -3.0383942 -0.00019003628 7.9396943e-06 -0.00040939264 -0.00016865588 -3.0383942 0 714500 -3.0383942 -3.0383942 -5.2088502e-05 -1.126219e-06 -9.5689605e-05 -5.9449682e-05 -3.0383942 0 714546 -3.0383942 -3.0383942 2.4034543e-06 -4.8330512e-08 9.6533059e-07 6.2933628e-06 -3.0383942 0 Loop time of 13.2466 on 1 procs for 716 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03836494669 -3.03839424131 -3.03839424131 Force two-norm initial, final = 0.0114723 1.65805e-08 Force max component initial, final = 0.0110894 8.65405e-09 Final line search alpha, max atom move = 0.5 4.32702e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.965 | 12.965 | 12.965 | 0.0 | 97.87 Neigh | 0.0046699 | 0.0046699 | 0.0046699 | 0.0 | 0.04 Comm | 0.074703 | 0.074703 | 0.074703 | 0.0 | 0.56 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.01 Other | | 0.2014 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146616 ave 146616 max 146616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146616 Ave neighs/atom = 1263.93 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714546 -3.0392157 -3.0392157 -3.3066948 0.81302565 -0.10386925 -10.629241 -3.0392157 0 714600 -3.0392657 -3.0392657 -0.30813221 -0.38462699 -0.33901575 -0.20075389 -3.0392657 0 714700 -3.039267 -3.039267 -0.1519163 -0.16476182 -0.099402663 -0.19158442 -3.039267 0 714800 -3.039267 -3.039267 -0.0077643408 -0.0069605503 -0.00078783862 -0.015544633 -3.039267 0 714900 -3.0392671 -3.0392671 -0.00038356689 0.0002048631 -0.0008557785 -0.00049978528 -3.0392671 0 715000 -3.0392671 -3.0392671 5.2353745e-05 0.00020936533 -0.00018151046 0.00012920637 -3.0392671 0 715100 -3.0392671 -3.0392671 0.00015844753 8.9478835e-06 0.00043049925 3.5895442e-05 -3.0392671 0 715200 -3.0392671 -3.0392671 -5.2631955e-07 3.8853437e-07 -7.3442873e-07 -1.2330643e-06 -3.0392671 0 715257 -3.0392671 -3.0392671 -3.335407e-09 -3.4179699e-07 2.1680983e-07 1.1498095e-07 -3.0392671 0 Loop time of 13.2188 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0392156799 -3.0392670506 -3.0392670506 Force two-norm initial, final = 0.0151078 8.57119e-10 Force max component initial, final = 0.0146133 4.69765e-10 Final line search alpha, max atom move = 0.5 2.34882e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.938 | 12.938 | 12.938 | 0.0 | 97.88 Neigh | 0.0050211 | 0.0050211 | 0.0050211 | 0.0 | 0.04 Comm | 0.074099 | 0.074099 | 0.074099 | 0.0 | 0.56 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.01 Other | | 0.2007 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146648 ave 146648 max 146648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146648 Ave neighs/atom = 1264.21 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 : 715257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715257 -3.0403003 -3.0403003 -4.1329571 0.90229268 -0.11762713 -13.183537 -3.0403003 0 715300 -3.0403778 -3.0403778 -1.0466702 -0.53217955 -1.9313932 -0.67643784 -3.0403778 0 715400 -3.0403803 -3.0403803 -0.0066773514 -0.023000934 0.010650913 -0.0076820331 -3.0403803 0 715500 -3.0403803 -3.0403803 -0.0020227297 -0.0022884215 0.0085372803 -0.012317048 -3.0403803 0 715600 -3.0403803 -3.0403803 -0.0024397484 -0.0017290476 -0.0037648183 -0.0018253791 -3.0403803 0 715637 -3.0403803 -3.0403803 1.4072554e-06 3.4213138e-05 -5.2881877e-05 2.2890505e-05 -3.0403803 0 Loop time of 6.97158 on 1 procs for 380 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04030028758 -3.04038033315 -3.04038033315 Force two-norm initial, final = 0.0187252 2.72859e-07 Force max component initial, final = 0.0181199 7.26596e-08 Final line search alpha, max atom move = 0.5 3.63298e-08 Iterations, force evaluations = 380 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8193 | 6.8193 | 6.8193 | 0.0 | 97.82 Neigh | 0.005018 | 0.005018 | 0.005018 | 0.0 | 0.07 Comm | 0.04019 | 0.04019 | 0.04019 | 0.0 | 0.58 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.01 Other | | 0.1065 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146726 ave 146726 max 146726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146726 Ave neighs/atom = 1264.88 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715637 -3.0416312 -3.0416312 -4.954964 0.9131792 -0.1132396 -15.664832 -3.0416312 0 715700 -3.0417399 -3.0417399 -0.13015041 0.059851953 -0.70073223 0.25042906 -3.0417399 0 715800 -3.0417449 -3.0417449 -0.077322975 -0.26055722 -0.32587737 0.35446567 -3.0417449 0 715900 -3.0417459 -3.0417459 -0.037768586 -0.088721135 -0.22795178 0.20336715 -3.0417459 0 716000 -3.0417462 -3.0417462 -0.0081335547 -0.12484382 -0.11455756 0.21500072 -3.0417462 0 716100 -3.0417463 -3.0417463 -0.024854591 -0.012469573 0.00054375975 -0.062637958 -3.0417463 0 716200 -3.0417463 -3.0417463 0.003305293 -0.0018171946 0.0041241198 0.0076089537 -3.0417463 0 716300 -3.0417463 -3.0417463 0.00014262384 0.0013371282 -4.1003121e-05 -0.00086825356 -3.0417463 0 716400 -3.0417463 -3.0417463 0.0015864845 0.001349246 0.0017546779 0.0016555297 -3.0417463 0 716500 -3.0417463 -3.0417463 -4.5414713e-06 -3.0945917e-05 -1.5867014e-05 3.3188517e-05 -3.0417463 0 716600 -3.0417463 -3.0417463 -1.6281555e-06 -1.1458679e-06 -1.7605161e-06 -1.9780824e-06 -3.0417463 0 716699 -3.0417463 -3.0417463 -4.2290553e-10 1.0380141e-07 5.8464561e-08 -1.6353469e-07 -3.0417463 0 Loop time of 19.5684 on 1 procs for 1062 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 = -3.04163121684 -3.04174630789 -3.04174630789 Force two-norm initial, final = 0.022237 2.85928e-10 Force max component initial, final = 0.0215226 2.24688e-10 Final line search alpha, max atom move = 0.5 1.12344e-10 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.154 | 19.154 | 19.154 | 0.0 | 97.88 Neigh | 0.005893 | 0.005893 | 0.005893 | 0.0 | 0.03 Comm | 0.10993 | 0.10993 | 0.10993 | 0.0 | 0.56 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.01 Other | | 0.2975 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146774 ave 146774 max 146774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146774 Ave neighs/atom = 1265.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716699 -3.0432185 -3.0432185 -5.7695212 0.81501925 -0.08424801 -18.039335 -3.0432185 0 716700 -3.0432254 -3.0432254 2.6375119 4.0102291 3.6771148 0.22519173 -3.0432254 0 716800 -3.0433695 -3.0433695 -0.09139444 0.63962992 -0.80249221 -0.11132103 -3.0433695 0 716900 -3.0433729 -3.0433729 -0.047982854 0.0071376323 -0.26710978 0.11602358 -3.0433729 0 717000 -3.043374 -3.043374 -0.052873235 -0.1479105 -0.219849 0.20913979 -3.043374 0 717100 -3.0433743 -3.0433743 -0.043787172 -0.025252471 -0.0058263769 -0.10028267 -3.0433743 0 717200 -3.0433743 -3.0433743 -0.00084363289 -0.00075891821 -0.00080442675 -0.00096755371 -3.0433743 0 717300 -3.0433743 -3.0433743 -0.00022486172 -0.00026162705 -0.00031663611 -9.6322019e-05 -3.0433743 0 717400 -3.0433743 -3.0433743 -7.6751431e-07 -1.8770717e-06 -2.8470894e-06 2.4216182e-06 -3.0433743 0 717406 -3.0433743 -3.0433743 1.1450558e-08 2.3400775e-07 -1.7951117e-07 -2.0144901e-08 -3.0433743 0 Loop time of 13.3062 on 1 procs for 707 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04321849686 -3.04337434752 -3.04337434752 Force two-norm initial, final = 0.0255946 2.8553e-09 Force max component initial, final = 0.0247746 7.78723e-10 Final line search alpha, max atom move = 0.5 3.89362e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.018 | 13.018 | 13.018 | 0.0 | 97.83 Neigh | 0.0099411 | 0.0099411 | 0.0099411 | 0.0 | 0.07 Comm | 0.074515 | 0.074515 | 0.074515 | 0.0 | 0.56 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.01 Other | | 0.2025 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146699 ave 146699 max 146699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146699 Ave neighs/atom = 1264.65 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 : 717406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717406 -3.0450662 -3.0450662 -6.5786651 0.54851066 -0.025142886 -20.259363 -3.0450662 0 717500 -3.0452648 -3.0452648 0.095193271 0.2760993 -0.24905117 0.25853168 -3.0452648 0 717600 -3.0452664 -3.0452664 -0.12729163 -0.062836895 -0.2077409 -0.1112971 -3.0452664 0 717700 -3.0452665 -3.0452665 -0.00030154591 0.011803517 0.020635947 -0.033344101 -3.0452665 0 717800 -3.0452665 -3.0452665 0.0021502845 0.00052479095 0.0014130528 0.0045130096 -3.0452665 0 717844 -3.0452665 -3.0452665 0.0001010204 -0.00023532623 -3.9583341e-05 0.00057797078 -3.0452665 0 Loop time of 8.19118 on 1 procs for 438 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04506616345 -3.04526647917 -3.04526647917 Force two-norm initial, final = 0.0287291 1.02238e-06 Force max component initial, final = 0.0278101 7.93397e-07 Final line search alpha, max atom move = 1 7.93397e-07 Iterations, force evaluations = 438 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0089 | 8.0089 | 8.0089 | 0.0 | 97.77 Neigh | 0.010491 | 0.010491 | 0.010491 | 0.0 | 0.13 Comm | 0.046493 | 0.046493 | 0.046493 | 0.0 | 0.57 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.01 Other | | 0.1247 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146839 ave 146839 max 146839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146839 Ave neighs/atom = 1265.85 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 : 717844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717844 -3.047163 -3.047163 -7.2667596 0.15831015 0.11187277 -22.070462 -3.047163 0 717900 -3.0473996 -3.0473996 0.56142189 1.3738599 -1.0656341 1.3760399 -3.0473996 0 718000 -3.0474058 -3.0474058 0.044662225 -0.19615658 0.17345795 0.1566853 -3.0474058 0 718100 -3.0474064 -3.0474064 -0.0051321663 -0.036216846 0.018157572 0.0026627757 -3.0474064 0 718200 -3.0474065 -3.0474065 0.016389334 0.012681472 0.022161305 0.014325225 -3.0474065 0 718300 -3.0474065 -3.0474065 0.00097701989 0.0016694411 0.00063265293 0.00062896567 -3.0474065 0 718400 -3.0474065 -3.0474065 5.0368787e-05 0.00011464045 6.7756164e-05 -3.1290251e-05 -3.0474065 0 718500 -3.0474065 -3.0474065 -5.9699725e-06 -3.2973413e-06 -5.7991326e-06 -8.8134436e-06 -3.0474065 0 718550 -3.0474065 -3.0474065 -2.6749318e-10 1.4812985e-07 -1.7202552e-07 2.3093192e-08 -3.0474065 0 Loop time of 13.0782 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04716300057 -3.04740646809 -3.04740646809 Force two-norm initial, final = 0.0312982 8.38575e-10 Force max component initial, final = 0.0302798 2.35889e-10 Final line search alpha, max atom move = 0.5 1.17944e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.791 | 12.791 | 12.791 | 0.0 | 97.81 Neigh | 0.014586 | 0.014586 | 0.014586 | 0.0 | 0.11 Comm | 0.073528 | 0.073528 | 0.073528 | 0.0 | 0.56 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.01 Other | | 0.1976 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146982 ave 146982 max 146982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146982 Ave neighs/atom = 1267.09 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 : 718550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718550 -3.0494674 -3.0494674 -7.790822 -0.43930986 0.35021143 -23.283368 -3.0494674 0 718600 -3.0497311 -3.0497311 0.28872437 1.6554618 2.7993487 -3.5886375 -3.0497311 0 718700 -3.0497441 -3.0497441 -0.014516403 0.0064727034 0.031306027 -0.081327939 -3.0497441 0 718800 -3.0497443 -3.0497443 0.037091718 0.057654946 0.045851539 0.0077686694 -3.0497443 0 718900 -3.0497443 -3.0497443 0.010775823 0.032701167 0.022321787 -0.022695485 -3.0497443 0 719000 -3.0497443 -3.0497443 0.0021276228 0.0025876174 0.0026365984 0.0011586527 -3.0497443 0 719100 -3.0497443 -3.0497443 0.0023030994 0.0026159366 0.0022325009 0.0020608608 -3.0497443 0 719200 -3.0497443 -3.0497443 0.00013827709 9.1991783e-05 0.00013435698 0.0001884825 -3.0497443 0 719300 -3.0497443 -3.0497443 -3.7182605e-06 -9.0293655e-06 7.042978e-07 -2.8297138e-06 -3.0497443 0 719393 -3.0497443 -3.0497443 4.1836477e-08 -3.3231719e-07 4.0058866e-07 5.7237959e-08 -3.0497443 0 Loop time of 15.5234 on 1 procs for 843 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04946743558 -3.04974429368 -3.04974429368 Force two-norm initial, final = 0.0330375 9.86552e-10 Force max component initial, final = 0.0319251 5.48967e-10 Final line search alpha, max atom move = 0.5 2.74483e-10 Iterations, force evaluations = 843 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.184 | 15.184 | 15.184 | 0.0 | 97.81 Neigh | 0.014388 | 0.014388 | 0.014388 | 0.0 | 0.09 Comm | 0.087641 | 0.087641 | 0.087641 | 0.0 | 0.56 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.01 Other | | 0.2359 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147150 ave 147150 max 147150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147150 Ave neighs/atom = 1268.53 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 : 719393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719393 -3.051888 -3.051888 -8.0017409 -1.2799624 0.75497082 -23.480231 -3.051888 0 719400 -3.0520823 -3.0520823 1.4983953 -3.8990689 1.0401518 7.3541029 -3.0520823 0 719500 -3.0521659 -3.0521659 -0.81809208 -0.30820815 -1.3858873 -0.76018074 -3.0521659 0 719600 -3.0521742 -3.0521742 0.082271962 0.34166987 0.024638626 -0.11949261 -3.0521742 0 719700 -3.0521749 -3.0521749 0.039254875 0.008049935 -0.012704445 0.12241914 -3.0521749 0 719800 -3.052175 -3.052175 0.038893324 -0.0078363222 0.070623773 0.053892522 -3.052175 0 719900 -3.052175 -3.052175 -0.014685675 -0.010111526 -0.051390952 0.017445452 -3.052175 0 720000 -3.052175 -3.052175 -0.012381534 -0.0029824411 -0.020026685 -0.014135476 -3.052175 0 720100 -3.052175 -3.052175 -0.00027299184 0.0045941741 -0.0047740723 -0.00063907731 -3.052175 0 720200 -3.052175 -3.052175 -0.0012100415 -0.0012291689 -0.0013619151 -0.0010390406 -3.052175 0 720300 -3.052175 -3.052175 -8.50785e-06 1.9938568e-05 3.4911698e-05 -8.0373817e-05 -3.052175 0 720332 -3.052175 -3.052175 1.0282152e-07 6.7740847e-06 6.8623613e-06 -1.3327982e-05 -3.052175 0 Loop time of 17.3165 on 1 procs for 939 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05188802463 -3.05217503935 -3.05217503935 Force two-norm initial, final = 0.0333849 2.34434e-08 Force max component initial, final = 0.0321755 1.82652e-08 Final line search alpha, max atom move = 1 1.82652e-08 Iterations, force evaluations = 939 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.942 | 16.942 | 16.942 | 0.0 | 97.84 Neigh | 0.014225 | 0.014225 | 0.014225 | 0.0 | 0.08 Comm | 0.097527 | 0.097527 | 0.097527 | 0.0 | 0.56 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.01 Other | | 0.2611 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147166 ave 147166 max 147166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147166 Ave neighs/atom = 1268.67 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 : 720332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720332 -3.0542591 -3.0542591 -7.6855671 -2.3050827 1.3764897 -22.128108 -3.0542591 0 720400 -3.0545135 -3.0545135 0.28892523 0.81123459 0.14631268 -0.090771577 -3.0545135 0 720500 -3.0545179 -3.0545179 -0.17747991 -0.001318111 0.048620123 -0.57974175 -3.0545179 0 720600 -3.0545183 -3.0545183 -0.084265996 -0.14324092 0.015927336 -0.1254844 -3.0545183 0 720700 -3.0545184 -3.0545184 0.0032902516 0.0053522979 -0.0046960749 0.0092145319 -3.0545184 0 720800 -3.0545184 -3.0545184 0.00024779703 -4.447298e-05 0.00028070866 0.00050715541 -3.0545184 0 720900 -3.0545184 -3.0545184 1.4051139e-05 9.1479005e-06 1.1265836e-05 2.1739682e-05 -3.0545184 0 721000 -3.0545184 -3.0545184 4.0340418e-07 5.3033364e-07 2.1639826e-07 4.6348064e-07 -3.0545184 0 721037 -3.0545184 -3.0545184 5.4789757e-10 -4.3032207e-08 1.5154321e-08 2.9521579e-08 -3.0545184 0 Loop time of 13.1678 on 1 procs for 705 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05425908862 -3.0545183581 -3.0545183581 Force two-norm initial, final = 0.0316379 8.11375e-11 Force max component initial, final = 0.0303045 5.88955e-11 Final line search alpha, max atom move = 0.5 2.94477e-11 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.874 | 12.874 | 12.874 | 0.0 | 97.77 Neigh | 0.01899 | 0.01899 | 0.01899 | 0.0 | 0.14 Comm | 0.074266 | 0.074266 | 0.074266 | 0.0 | 0.56 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.01 Other | | 0.1991 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147238 ave 147238 max 147238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147238 Ave neighs/atom = 1269.29 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 : 721037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721037 -3.0563335 -3.0563335 -6.6402921 -3.4676241 2.2604437 -18.713696 -3.0563335 0 721100 -3.056507 -3.056507 -0.10162597 1.2110787 1.1715591 -2.6875157 -3.056507 0 721200 -3.0565214 -3.0565214 0.051255719 0.18741663 0.0099057064 -0.043555181 -3.0565214 0 721300 -3.0565224 -3.0565224 0.078522797 0.27887697 0.019750818 -0.063059396 -3.0565224 0 721400 -3.0565226 -3.0565226 0.018148909 0.018706135 0.040379619 -0.0046390259 -3.0565226 0 721500 -3.0565227 -3.0565227 -0.0043760578 -0.0080124821 -0.0061903249 0.0010746336 -3.0565227 0 721600 -3.0565227 -3.0565227 7.5791411e-05 0.00014814291 0.00033093978 -0.00025170846 -3.0565227 0 721700 -3.0565227 -3.0565227 -5.6298837e-05 -0.00014317155 -0.00010400633 7.8281364e-05 -3.0565227 0 721744 -3.0565227 -3.0565227 -1.8672369e-08 2.2399304e-08 -4.4396405e-08 -3.4020007e-08 -3.0565227 0 Loop time of 13.2592 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05633346464 -3.05652265655 -3.05652265655 Force two-norm initial, final = 0.0272003 4.87941e-09 Force max component initial, final = 0.0256145 1.29712e-09 Final line search alpha, max atom move = 0.5 6.48561e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.969 | 12.969 | 12.969 | 0.0 | 97.81 Neigh | 0.015314 | 0.015314 | 0.015314 | 0.0 | 0.12 Comm | 0.074897 | 0.074897 | 0.074897 | 0.0 | 0.56 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.01 Other | | 0.1989 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147306 ave 147306 max 147306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147306 Ave neighs/atom = 1269.88 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 : 721744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721744 -3.0578252 -3.0578252 -4.7383733 -4.5044455 3.3609657 -13.07164 -3.0578252 0 721800 -3.0579218 -3.0579218 0.11930569 1.1062592 -0.62218983 -0.12615233 -3.0579218 0 721900 -3.0579232 -3.0579232 0.060670485 0.053712057 0.099846016 0.02845338 -3.0579232 0 722000 -3.0579233 -3.0579233 -0.0051239283 -0.0059469271 -0.014422179 0.0049973207 -3.0579233 0 722100 -3.0579233 -3.0579233 -0.0010123364 -0.0010655871 -0.0010623155 -0.0009091065 -3.0579233 0 722200 -3.0579233 -3.0579233 -0.00012203897 -7.556271e-05 -9.5486962e-05 -0.00019506723 -3.0579233 0 722300 -3.0579233 -3.0579233 -2.5348573e-07 -6.850963e-08 -1.2980236e-08 -6.7896732e-07 -3.0579233 0 722400 -3.0579233 -3.0579233 3.0994104e-08 4.4405849e-08 5.5761893e-08 -7.1854295e-09 -3.0579233 0 722447 -3.0579233 -3.0579233 -2.2909122e-09 -2.2948282e-09 -2.2369459e-09 -2.3409624e-09 -3.0579233 0 Loop time of 13.1204 on 1 procs for 703 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 = -3.05782519706 -3.05792332196 -3.05792332196 Force two-norm initial, final = 0.0201614 8.51698e-12 Force max component initial, final = 0.0178839 3.20304e-12 Final line search alpha, max atom move = 0.5 1.60152e-12 Iterations, force evaluations = 703 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.833 | 12.833 | 12.833 | 0.0 | 97.81 Neigh | 0.015252 | 0.015252 | 0.015252 | 0.0 | 0.12 Comm | 0.073492 | 0.073492 | 0.073492 | 0.0 | 0.56 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.01 Other | | 0.198 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147542 ave 147542 max 147542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147542 Ave neighs/atom = 1271.91 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 : 722447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722447 -3.0585237 -3.0585237 -2.1851042 -5.1754891 4.4928921 -5.8727154 -3.0585237 0 722500 -3.0585514 -3.0585514 0.25613287 0.77619022 0.10641844 -0.11421006 -3.0585514 0 722600 -3.0585525 -3.0585525 0.13498241 0.018941366 -0.010456163 0.39646203 -3.0585525 0 722700 -3.0585527 -3.0585527 0.0047826948 -0.0084031111 0.022839956 -8.876093e-05 -3.0585527 0 722800 -3.0585528 -3.0585528 5.8178821e-05 -0.0024012 0.0030779733 -0.00050223678 -3.0585528 0 722900 -3.0585528 -3.0585528 0.00083112342 0.0016133731 0.00090033503 -2.0337832e-05 -3.0585528 0 723000 -3.0585528 -3.0585528 3.3680258e-05 1.2206399e-05 1.4989545e-06 8.7335421e-05 -3.0585528 0 723100 -3.0585528 -3.0585528 3.4027508e-06 1.0442192e-05 -2.9886474e-07 6.4925598e-08 -3.0585528 0 723153 -3.0585528 -3.0585528 3.363175e-10 -1.1430735e-09 7.1758041e-12 2.1448502e-09 -3.0585528 0 Loop time of 13.0727 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 = -3.0585237362 -3.05855275571 -3.05855275571 Force two-norm initial, final = 0.0126694 3.89539e-10 Force max component initial, final = 0.00803231 9.3869e-11 Final line search alpha, max atom move = 0.5 4.69345e-11 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.796 | 12.796 | 12.796 | 0.0 | 97.88 Neigh | 0.004194 | 0.004194 | 0.004194 | 0.0 | 0.03 Comm | 0.072926 | 0.072926 | 0.072926 | 0.0 | 0.56 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.01 Other | | 0.1987 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147282 ave 147282 max 147282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147282 Ave neighs/atom = 1269.67 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723153 -3.0584186 -3.0584186 0.45465216 -5.3835558 5.3507169 1.3967953 -3.0584186 0 723200 -3.0584282 -3.0584282 0.045884707 0.23453038 0.30381677 -0.40069303 -3.0584282 0 723300 -3.0584286 -3.0584286 -0.016587028 -0.0055640598 0.0012370748 -0.045434099 -3.0584286 0 723400 -3.0584286 -3.0584286 -0.0016399748 -0.0021294154 -0.0024062211 -0.00038428789 -3.0584286 0 723500 -3.0584286 -3.0584286 -0.00067031987 -0.0019306726 -0.0016051751 0.001524888 -3.0584286 0 723505 -3.0584286 -3.0584286 -0.00020306314 0.00028197291 0.00058191686 -0.0014730792 -3.0584286 0 Loop time of 6.48516 on 1 procs for 352 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05841864495 -3.05842859939 -3.05842859939 Force two-norm initial, final = 0.0106792 2.26212e-06 Force max component initial, final = 0.0073623 2.01449e-06 Final line search alpha, max atom move = 1 2.01449e-06 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3494 | 6.3494 | 6.3494 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03699 | 0.03699 | 0.03699 | 0.0 | 0.57 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.01 Other | | 0.09825 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147314 ave 147314 max 147314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147314 Ave neighs/atom = 1269.95 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 : 723505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723505 -3.0577078 -3.0577078 2.5615681 -5.12871 5.6915183 7.1218962 -3.0577078 0 723600 -3.0577359 -3.0577359 -0.21840948 -0.63729488 -0.076798051 0.058864489 -3.0577359 0 723700 -3.0577361 -3.0577361 -0.014775675 -0.0077305472 -0.038966726 0.0023702476 -3.0577361 0 723800 -3.0577361 -3.0577361 -0.00047077182 0.00035516215 -0.001204944 -0.00056253361 -3.0577361 0 723860 -3.0577361 -3.0577361 1.4017383e-08 -8.2830411e-07 1.4276086e-06 -5.5725231e-07 -3.0577361 0 Loop time of 6.66988 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05770783592 -3.0577361277 -3.0577361277 Force two-norm initial, final = 0.014611 5.97015e-08 Force max component initial, final = 0.00973981 1.56962e-08 Final line search alpha, max atom move = 0.5 7.84811e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5266 | 6.5266 | 6.5266 | 0.0 | 97.85 Neigh | 0.0050797 | 0.0050797 | 0.0050797 | 0.0 | 0.08 Comm | 0.037359 | 0.037359 | 0.037359 | 0.0 | 0.56 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.01 Other | | 0.1003 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147218 ave 147218 max 147218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147218 Ave neighs/atom = 1269.12 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 : 723860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723860 -3.0566757 -3.0566757 3.8146663 -4.5381687 5.5014858 10.480682 -3.0566757 0 723900 -3.0567241 -3.0567241 0.35329058 0.30683408 0.22113596 0.53190171 -3.0567241 0 724000 -3.0567273 -3.0567273 -0.023099004 -0.06667581 0.017824763 -0.020445965 -3.0567273 0 724100 -3.0567274 -3.0567274 0.0079485063 0.025074903 -0.011513901 0.010284517 -3.0567274 0 724200 -3.0567274 -3.0567274 -0.018039729 -0.00323122 -0.01797325 -0.032914716 -3.0567274 0 724300 -3.0567274 -3.0567274 -0.00083662666 -0.0021874029 -0.0035627401 0.003240263 -3.0567274 0 724400 -3.0567274 -3.0567274 -1.6128155e-05 -2.6139638e-05 -9.5808756e-05 7.3563928e-05 -3.0567274 0 724500 -3.0567274 -3.0567274 4.6944514e-08 -1.1559531e-07 -6.1850036e-07 8.7492921e-07 -3.0567274 0 724566 -3.0567274 -3.0567274 -1.1386607e-10 3.5576355e-10 -4.6486325e-09 3.9512708e-09 -3.0567274 0 Loop time of 13.3244 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 = -3.05667572743 -3.05672740713 -3.05672740713 Force two-norm initial, final = 0.0178201 1.46475e-10 Force max component initial, final = 0.0143353 2.77015e-11 Final line search alpha, max atom move = 0.5 1.38508e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.037 | 13.037 | 13.037 | 0.0 | 97.84 Neigh | 0.01083 | 0.01083 | 0.01083 | 0.0 | 0.08 Comm | 0.074574 | 0.074574 | 0.074574 | 0.0 | 0.56 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.01 Other | | 0.2012 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147354 ave 147354 max 147354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147354 Ave neighs/atom = 1270.29 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 : 724566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724566 -3.0555674 -3.0555674 4.2262971 -3.7988286 4.9203692 11.557351 -3.0555674 0 724600 -3.0556239 -3.0556239 0.17340006 0.35129865 0.65135962 -0.48245809 -3.0556239 0 724700 -3.0556277 -3.0556277 0.0057093133 0.020825514 0.0052185213 -0.0089160955 -3.0556277 0 724800 -3.0556277 -3.0556277 0.0016405213 0.0049421511 -0.0036915656 0.0036709785 -3.0556277 0 724900 -3.0556277 -3.0556277 0.00051170546 0.00059855673 -0.00019606261 0.0011326223 -3.0556277 0 724921 -3.0556277 -3.0556277 9.1098486e-08 -1.2156855e-05 -5.8451194e-06 1.827527e-05 -3.0556277 0 Loop time of 6.70173 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05556738598 -3.05562770922 -3.05562770922 Force two-norm initial, final = 0.0185021 1.19005e-07 Force max component initial, final = 0.0158113 2.50006e-08 Final line search alpha, max atom move = 0.5 1.25003e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5542 | 6.5542 | 6.5542 | 0.0 | 97.80 Neigh | 0.0084691 | 0.0084691 | 0.0084691 | 0.0 | 0.13 Comm | 0.037613 | 0.037613 | 0.037613 | 0.0 | 0.56 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.01 Other | | 0.101 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147450 ave 147450 max 147450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147450 Ave neighs/atom = 1271.12 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 : 724921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724921 -3.0545438 -3.0545438 3.9804121 -3.0348004 4.0884163 10.88762 -3.0545438 0 725000 -3.0545954 -3.0545954 -0.045757989 -0.36204187 -0.065164146 0.28993204 -3.0545954 0 725100 -3.0545969 -3.0545969 -0.02610875 -0.17504293 -0.02606928 0.12278597 -3.0545969 0 725200 -3.054597 -3.054597 -0.0018092877 -0.051917437 -0.0057177164 0.05220729 -3.054597 0 725300 -3.054597 -3.054597 0.0029819708 -0.0039090195 0.00041567077 0.012439261 -3.054597 0 725400 -3.054597 -3.054597 -0.006997994 -0.0077595812 -0.0085003033 -0.0047340975 -3.054597 0 725500 -3.054597 -3.054597 1.0052185e-05 2.249562e-05 2.0619496e-05 -1.2958561e-05 -3.054597 0 725600 -3.054597 -3.054597 1.5676107e-05 -5.9344771e-06 4.1352044e-06 4.8827594e-05 -3.054597 0 725628 -3.054597 -3.054597 1.2390528e-08 1.0266821e-07 -1.0040426e-07 3.490764e-08 -3.054597 0 Loop time of 13.2162 on 1 procs for 707 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05454381553 -3.0545970268 -3.0545970268 Force two-norm initial, final = 0.0169753 1.49965e-09 Force max component initial, final = 0.0148987 3.34392e-10 Final line search alpha, max atom move = 0.5 1.67196e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.93 | 12.93 | 12.93 | 0.0 | 97.84 Neigh | 0.0093124 | 0.0093124 | 0.0093124 | 0.0 | 0.07 Comm | 0.074374 | 0.074374 | 0.074374 | 0.0 | 0.56 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.01 Other | | 0.2011 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147522 ave 147522 max 147522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147522 Ave neighs/atom = 1271.74 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 : 725628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725628 -3.0536962 -3.0536962 3.340558 -2.296896 3.1726667 9.1459032 -3.0536962 0 725700 -3.0537334 -3.0537334 0.034227226 0.094816395 -0.04652319 0.054388473 -3.0537334 0 725800 -3.053734 -3.053734 0.012525472 -0.035301868 0.011262071 0.061616213 -3.053734 0 725900 -3.0537341 -3.0537341 0.0044583649 9.9615724e-05 0.0058299836 0.0074454953 -3.0537341 0 726000 -3.0537341 -3.0537341 -0.00014605223 2.3656522e-05 -0.00030675651 -0.00015505669 -3.0537341 0 726100 -3.0537341 -3.0537341 -1.4474427e-05 -1.5752575e-05 -1.3164695e-05 -1.4506011e-05 -3.0537341 0 726200 -3.0537341 -3.0537341 -7.1491119e-07 -1.794226e-06 2.8604263e-07 -6.3655026e-07 -3.0537341 0 726300 -3.0537341 -3.0537341 -8.0652482e-08 1.3050899e-08 -1.9984371e-07 -5.5164637e-08 -3.0537341 0 726332 -3.0537341 -3.0537341 2.9979186e-09 -8.9638044e-09 1.4784845e-08 3.1727149e-09 -3.0537341 0 Loop time of 13.2106 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05369621743 -3.05373406345 -3.05373406345 Force two-norm initial, final = 0.0140667 4.66475e-11 Force max component initial, final = 0.0125182 2.02396e-11 Final line search alpha, max atom move = 0.5 1.01198e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.926 | 12.926 | 12.926 | 0.0 | 97.85 Neigh | 0.008764 | 0.008764 | 0.008764 | 0.0 | 0.07 Comm | 0.074078 | 0.074078 | 0.074078 | 0.0 | 0.56 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.01 Other | | 0.2003 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147538 ave 147538 max 147538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147538 Ave neighs/atom = 1271.88 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 : 726332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726332 -3.0530727 -3.0530727 2.4770995 -1.5912884 2.2370404 6.7855465 -3.0530727 0 726400 -3.0530937 -3.0530937 0.0044299701 -0.15160898 0.11490819 0.049990705 -3.0530937 0 726500 -3.053094 -3.053094 -0.002160684 -0.045750386 0.037880443 0.0013878907 -3.053094 0 726600 -3.0530941 -3.0530941 0.0044237983 -0.0051344274 0.017116957 0.0012888654 -3.0530941 0 726700 -3.0530941 -3.0530941 -0.0003878895 -0.00010531179 -5.5667526e-05 -0.0010026892 -3.0530941 0 726800 -3.0530941 -3.0530941 5.7401302e-06 -4.0858769e-05 -3.5817673e-05 9.3896833e-05 -3.0530941 0 726900 -3.0530941 -3.0530941 7.0062572e-06 1.0540341e-05 8.5580807e-06 1.9203494e-06 -3.0530941 0 727000 -3.0530941 -3.0530941 -2.4704998e-08 -2.2823693e-08 -2.5430674e-08 -2.5860627e-08 -3.0530941 0 727100 -3.0530941 -3.0530941 4.2197292e-08 4.8404874e-08 3.4533475e-08 4.3653526e-08 -3.0530941 0 727200 -3.0530941 -3.0530941 1.4529041e-09 1.1604496e-08 -8.6168969e-09 1.3711134e-09 -3.0530941 0 727300 -3.0530941 -3.0530941 -8.4591273e-09 -4.2957651e-10 -1.4636766e-08 -1.031104e-08 -3.0530941 0 727393 -3.0530941 -3.0530941 1.2345377e-11 -1.7871713e-11 -3.6266044e-12 5.8534449e-11 -3.0530941 0 Loop time of 19.6954 on 1 procs for 1061 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05307265415 -3.05309407334 -3.05309407334 Force two-norm initial, final = 0.0103611 3.81493e-13 Force max component initial, final = 0.00928943 8.23944e-14 Final line search alpha, max atom move = 0.5 4.11972e-14 Iterations, force evaluations = 1061 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.279 | 19.279 | 19.279 | 0.0 | 97.89 Neigh | 0.0041769 | 0.0041769 | 0.0041769 | 0.0 | 0.02 Comm | 0.11017 | 0.11017 | 0.11017 | 0.0 | 0.56 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.01 Other | | 0.3005 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147550 ave 147550 max 147550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147550 Ave neighs/atom = 1271.98 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 : 727393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727393 -3.052697 -3.052697 1.4941693 -0.92000279 1.3094958 4.0930149 -3.052697 0 727400 -3.0527029 -3.0527029 -0.10937689 -0.25129275 -0.29921115 0.22237324 -3.0527029 0 727500 -3.0527053 -3.0527053 0.091009845 -0.00098717975 -5.5388093e-06 0.27402225 -3.0527053 0 727600 -3.0527055 -3.0527055 0.077811656 0.085402565 0.08998085 0.058051554 -3.0527055 0 727700 -3.0527056 -3.0527056 0.01699814 0.054358989 0.039251076 -0.042615646 -3.0527056 0 727800 -3.0527056 -3.0527056 -0.013661234 -0.021547627 -0.019690277 0.00025420111 -3.0527056 0 727900 -3.0527056 -3.0527056 -0.0038295858 -0.0065739697 -0.0029904478 -0.0019243398 -3.0527056 0 728000 -3.0527056 -3.0527056 -2.4806069e-05 -0.00011747151 6.8830887e-05 -2.5777586e-05 -3.0527056 0 728099 -3.0527056 -3.0527056 -7.2947627e-09 3.3336428e-08 -3.0830696e-08 -2.439002e-08 -3.0527056 0 Loop time of 13.1011 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0526969628 -3.05270558886 -3.05270558886 Force two-norm initial, final = 0.0062421 7.10534e-09 Force max component initial, final = 0.0056042 1.54448e-09 Final line search alpha, max atom move = 0.5 7.7224e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073077 | 0.073077 | 0.073077 | 0.0 | 0.56 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.01 Other | | 0.1989 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147638 ave 147638 max 147638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147638 Ave neighs/atom = 1272.74 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 : 728099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728099 -3.0525795 -3.0525795 0.48391552 -0.28284377 0.41842179 1.3161685 -3.0525795 0 728100 -3.0525796 -3.0525796 -0.33268568 -0.45102214 -0.2752942 -0.27174069 -3.0525796 0 728200 -3.0525814 -3.0525814 -0.051820558 -0.12926115 -0.0045654084 -0.021635114 -3.0525814 0 728300 -3.0525814 -3.0525814 0.001230817 0.001224278 0.0015730559 0.00089511721 -3.0525814 0 728365 -3.0525814 -3.0525814 0.00011974714 0.00045055655 0.00050984747 -0.00060116259 -3.0525814 0 Loop time of 4.88573 on 1 procs for 266 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 = -3.05257951171 -3.0525814203 -3.0525814203 Force two-norm initial, final = 0.00208049 1.34353e-06 Force max component initial, final = 0.00180228 8.23192e-07 Final line search alpha, max atom move = 1 8.23192e-07 Iterations, force evaluations = 266 527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7848 | 4.7848 | 4.7848 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027389 | 0.027389 | 0.027389 | 0.0 | 0.56 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Other | | 0.07318 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147670 ave 147670 max 147670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147670 Ave neighs/atom = 1273.02 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 : 728365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728365 -3.0527229 -3.0527229 -0.51625344 0.3388301 -0.4420276 -1.4455628 -3.0527229 0 728400 -3.0527249 -3.0527249 -0.057123809 -0.016031193 -0.069425363 -0.08591487 -3.0527249 0 728500 -3.052725 -3.052725 0.06919274 0.021799764 0.14689984 0.038878615 -3.052725 0 728600 -3.052725 -3.052725 0.00010877885 -0.004477029 0.0022007263 0.0026026392 -3.052725 0 728700 -3.052725 -3.052725 -0.0010307673 -0.0013910961 -0.00090827478 -0.00079293107 -3.052725 0 728718 -3.052725 -3.052725 -0.00011394884 3.6010354e-05 -0.00033335379 -4.4503101e-05 -3.052725 0 Loop time of 6.4968 on 1 procs for 353 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05272291085 -3.05272501666 -3.05272501666 Force two-norm initial, final = 0.00226695 6.0074e-07 Force max component initial, final = 0.00197952 4.56474e-07 Final line search alpha, max atom move = 0.5 2.28237e-07 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3613 | 6.3613 | 6.3613 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036452 | 0.036452 | 0.036452 | 0.0 | 0.56 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.01 Other | | 0.0985 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147702 ave 147702 max 147702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147702 Ave neighs/atom = 1273.29 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 : 728718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728718 -3.0531235 -3.0531235 -1.4870561 0.9542173 -1.298915 -4.1164705 -3.0531235 0 728800 -3.0531325 -3.0531325 -0.023196135 0.0055743679 -0.045403777 -0.029758994 -3.0531325 0 728900 -3.0531325 -3.0531325 -0.021895101 -0.051881237 -0.0040241071 -0.0097799604 -3.0531325 0 729000 -3.0531325 -3.0531325 -5.7494266e-05 -8.211979e-05 4.2969619e-06 -9.4659968e-05 -3.0531325 0 729011 -3.0531325 -3.0531325 6.5618237e-05 8.6258728e-05 1.6605464e-05 9.399052e-05 -3.0531325 0 Loop time of 5.40493 on 1 procs for 293 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05312350768 -3.05313254551 -3.05313254551 Force two-norm initial, final = 0.00627277 2.28605e-07 Force max component initial, final = 0.00563682 1.28706e-07 Final line search alpha, max atom move = 1 1.28706e-07 Iterations, force evaluations = 293 585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2913 | 5.2913 | 5.2913 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030564 | 0.030564 | 0.030564 | 0.0 | 0.57 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.01 Other | | 0.0826 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147598 ave 147598 max 147598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147598 Ave neighs/atom = 1272.4 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 : 729011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729011 -3.0537685 -3.0537685 -2.3796581 1.5366586 -2.1268612 -6.5487716 -3.0537685 0 729100 -3.0537896 -3.0537896 0.17415939 0.038779583 0.55122389 -0.067525297 -3.0537896 0 729200 -3.0537899 -3.0537899 0.0023921564 -0.036204582 0.019681325 0.023699726 -3.0537899 0 729300 -3.05379 -3.05379 -0.002812623 -0.011983623 0.025230558 -0.021684804 -3.05379 0 729400 -3.05379 -3.05379 0.0044558623 0.0061634521 0.0046349196 0.0025692151 -3.05379 0 729500 -3.05379 -3.05379 -0.0014544919 0.0044000493 -0.00026616643 -0.0084973586 -3.05379 0 729504 -3.05379 -3.05379 -0.00052025347 -0.00022949983 -3.1219305e-05 -0.0013000413 -3.05379 0 Loop time of 9.16099 on 1 procs for 493 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 = -3.05376849822 -3.05378998797 -3.05378998797 Force two-norm initial, final = 0.00998315 2.27996e-06 Force max component initial, final = 0.00896658 1.78006e-06 Final line search alpha, max atom move = 1 1.78006e-06 Iterations, force evaluations = 493 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9644 | 8.9644 | 8.9644 | 0.0 | 97.85 Neigh | 0.0045991 | 0.0045991 | 0.0045991 | 0.0 | 0.05 Comm | 0.052007 | 0.052007 | 0.052007 | 0.0 | 0.57 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.01 Other | | 0.1392 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147594 ave 147594 max 147594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147594 Ave neighs/atom = 1272.36 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729504 -3.0546309 -3.0546309 -3.1152705 2.1647056 -2.931435 -8.579082 -3.0546309 0 729600 -3.0546663 -3.0546663 0.32590435 0.46531195 0.3734189 0.13898219 -3.0546663 0 729700 -3.0546676 -3.0546676 -0.19052763 -0.088351522 -0.16482931 -0.31840207 -3.0546676 0 729800 -3.0546677 -3.0546677 0.0015114648 -0.012590455 -0.033457745 0.050582595 -3.0546677 0 729900 -3.0546677 -3.0546677 0.01035789 0.0050207278 0.018834302 0.0072186404 -3.0546677 0 730000 -3.0546677 -3.0546677 -0.016460146 -0.027547801 -0.005649385 -0.016183252 -3.0546677 0 730100 -3.0546677 -3.0546677 0.0002707676 -0.0003865736 0.00077310324 0.00042577315 -3.0546677 0 730200 -3.0546677 -3.0546677 -1.7143907e-05 -5.469142e-05 3.7019515e-05 -3.3759818e-05 -3.0546677 0 730210 -3.0546677 -3.0546677 -7.306102e-09 3.3574111e-07 -1.0510158e-07 -2.5255784e-07 -3.0546677 0 Loop time of 13.1281 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 = -3.05463086441 -3.05466773087 -3.05466773087 Force two-norm initial, final = 0.0131768 1.88599e-08 Force max component initial, final = 0.0117447 4.40729e-09 Final line search alpha, max atom move = 0.5 2.20365e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.85 | 12.85 | 12.85 | 0.0 | 97.88 Neigh | 0.005023 | 0.005023 | 0.005023 | 0.0 | 0.04 Comm | 0.073408 | 0.073408 | 0.073408 | 0.0 | 0.56 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.01 Other | | 0.1983 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147618 ave 147618 max 147618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147618 Ave neighs/atom = 1272.57 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 : 730210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730210 -3.0556578 -3.0556578 -3.6266109 2.8334319 -3.7099006 -10.003364 -3.0556578 0 730300 -3.0557072 -3.0557072 -0.53245718 -1.1407967 -0.37440834 -0.082166491 -3.0557072 0 730400 -3.0557084 -3.0557084 -0.033876618 -0.041446464 -0.060976155 0.00079276432 -3.0557084 0 730500 -3.0557084 -3.0557084 -0.01834563 -0.012626583 -0.035607606 -0.0068026999 -3.0557084 0 730600 -3.0557084 -3.0557084 0.0079016297 0.0028266207 0.0046801418 0.016198127 -3.0557084 0 730700 -3.0557084 -3.0557084 -0.0012190251 -0.013717729 -0.0016688208 0.011729475 -3.0557084 0 730800 -3.0557084 -3.0557084 -0.0060763765 -0.010917437 -0.0022932038 -0.0050184885 -3.0557084 0 730900 -3.0557084 -3.0557084 -0.0016597916 -0.00023238782 -0.00060940921 -0.0041375777 -3.0557084 0 731000 -3.0557084 -3.0557084 -0.00076559303 -0.00083526442 -0.0014291392 -3.2375436e-05 -3.0557084 0 731064 -3.0557084 -3.0557084 0.00019083053 0.00010861292 0.00024299516 0.0002208835 -3.0557084 0 Loop time of 16.1209 on 1 procs for 854 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05565780238 -3.05570844407 -3.05570844407 Force two-norm initial, final = 0.015589 4.74081e-07 Force max component initial, final = 0.0136917 3.32536e-07 Final line search alpha, max atom move = 1 3.32536e-07 Iterations, force evaluations = 854 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.777 | 15.777 | 15.777 | 0.0 | 97.87 Neigh | 0.0084307 | 0.0084307 | 0.0084307 | 0.0 | 0.05 Comm | 0.091237 | 0.091237 | 0.091237 | 0.0 | 0.57 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.01 Other | | 0.2432 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147654 ave 147654 max 147654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147654 Ave neighs/atom = 1272.88 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 : 731064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731064 -3.0567535 -3.0567535 -3.8330723 3.4522881 -4.4444942 -10.507011 -3.0567535 0 731100 -3.056805 -3.056805 0.11156362 -0.016301412 0.65842725 -0.30743497 -3.056805 0 731200 -3.0568096 -3.0568096 -0.088570919 -0.15961734 0.03084189 -0.13693731 -3.0568096 0 731300 -3.0568099 -3.0568099 -0.031595928 -0.033543788 -0.059240213 -0.0020037832 -3.0568099 0 731400 -3.0568099 -3.0568099 -0.0063743076 -0.00077831598 0.0018093586 -0.020153965 -3.0568099 0 731500 -3.0568099 -3.0568099 -0.00080913445 0.0023520947 -0.0086052469 0.0038257489 -3.0568099 0 731600 -3.0568099 -3.0568099 0.0011524816 0.0016440599 0.0006419475 0.0011714374 -3.0568099 0 731700 -3.0568099 -3.0568099 -8.1741261e-06 -1.6463676e-05 1.2810219e-06 -9.3397246e-06 -3.0568099 0 731800 -3.0568099 -3.0568099 -3.5221959e-05 -5.3826752e-05 -3.5783409e-05 -1.6055717e-05 -3.0568099 0 731900 -3.0568099 -3.0568099 3.2433664e-07 2.7955469e-07 2.1488141e-07 4.785738e-07 -3.0568099 0 731978 -3.0568099 -3.0568099 -4.4909122e-08 -3.0777929e-08 -2.2533484e-08 -8.1415952e-08 -3.0568099 0 Loop time of 16.9583 on 1 procs for 914 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 = -3.05675352954 -3.05680991152 -3.05680991152 Force two-norm initial, final = 0.0168021 1.50507e-10 Force max component initial, final = 0.0143777 1.11415e-10 Final line search alpha, max atom move = 1 1.11415e-10 Iterations, force evaluations = 914 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.589 | 16.589 | 16.589 | 0.0 | 97.82 Neigh | 0.014749 | 0.014749 | 0.014749 | 0.0 | 0.09 Comm | 0.096228 | 0.096228 | 0.096228 | 0.0 | 0.57 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.01 Other | | 0.2566 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147458 ave 147458 max 147458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147458 Ave neighs/atom = 1271.19 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 : 731978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731978 -3.0577599 -3.0577599 -3.4237553 4.1944663 -5.0084723 -9.45726 -3.0577599 0 732000 -3.057801 -3.057801 -0.84460612 -1.1153137 -1.2766119 -0.14189268 -3.057801 0 732100 -3.0578067 -3.0578067 0.14483139 0.6316095 -0.26244063 0.065325294 -3.0578067 0 732200 -3.0578072 -3.0578072 0.040475446 -0.0070998265 0.07854747 0.049978694 -3.0578072 0 732300 -3.0578073 -3.0578073 0.0095587509 0.010914429 -0.024845946 0.042607771 -3.0578073 0 732400 -3.0578073 -3.0578073 0.015997176 0.036328426 -0.0075257941 0.019188896 -3.0578073 0 732500 -3.0578073 -3.0578073 -0.015698402 -0.022810531 -0.0086338738 -0.0156508 -3.0578073 0 732600 -3.0578073 -3.0578073 0.0023942807 0.0039443611 0.0027954447 0.00044303622 -3.0578073 0 732689 -3.0578073 -3.0578073 -8.8196378e-07 -8.1424323e-06 5.4210434e-07 4.9544366e-06 -3.0578073 0 Loop time of 13.1286 on 1 procs for 711 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 = -3.05775993532 -3.05780729361 -3.05780729361 Force two-norm initial, final = 0.0161517 1.6452e-07 Force max component initial, final = 0.0129381 3.72548e-08 Final line search alpha, max atom move = 0.5 1.86274e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.845 | 12.845 | 12.845 | 0.0 | 97.84 Neigh | 0.0099452 | 0.0099452 | 0.0099452 | 0.0 | 0.08 Comm | 0.074107 | 0.074107 | 0.074107 | 0.0 | 0.56 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.01 Other | | 0.1979 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147510 ave 147510 max 147510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147510 Ave neighs/atom = 1271.64 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 : 732689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732689 -3.0584461 -3.0584461 -2.2813072 4.8361493 -5.3225146 -6.3575564 -3.0584461 0 732700 -3.0584666 -3.0584666 -0.082306335 -0.38792964 0.014408823 0.12660181 -3.0584666 0 732800 -3.0584712 -3.0584712 -0.076485961 -0.20836104 -0.085754227 0.06465739 -3.0584712 0 732900 -3.0584713 -3.0584713 0.018012343 0.011283723 -0.034743511 0.077496817 -3.0584713 0 733000 -3.0584713 -3.0584713 0.010572141 0.006884578 0.013260303 0.011571543 -3.0584713 0 733100 -3.0584713 -3.0584713 0.0018792942 0.0016751504 0.0023107655 0.0016519667 -3.0584713 0 733200 -3.0584713 -3.0584713 -0.0029093498 -0.0032328677 -0.0023186384 -0.0031765432 -3.0584713 0 733300 -3.0584713 -3.0584713 5.4819851e-05 -0.00034549736 0.0001703806 0.00033957631 -3.0584713 0 733400 -3.0584713 -3.0584713 -0.00024150866 -0.0003779206 0.00044354538 -0.00079015075 -3.0584713 0 733500 -3.0584713 -3.0584713 5.5072934e-05 -0.00020113087 0.00031206662 5.4283052e-05 -3.0584713 0 733600 -3.0584713 -3.0584713 -0.00014342948 -0.00020646622 -6.8648099e-05 -0.00015517413 -3.0584713 0 733700 -3.0584713 -3.0584713 2.1447964e-06 2.3018528e-06 1.4355169e-05 -1.0222632e-05 -3.0584713 0 733746 -3.0584713 -3.0584713 2.4328584e-09 -4.0177606e-08 -1.7564607e-09 4.9232642e-08 -3.0584713 0 Loop time of 19.4567 on 1 procs for 1057 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 = -3.0584461337 -3.05847134491 -3.05847134491 Force two-norm initial, final = 0.0133939 2.48796e-09 Force max component initial, final = 0.0086957 4.90455e-10 Final line search alpha, max atom move = 0.5 2.45228e-10 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.044 | 19.044 | 19.044 | 0.0 | 97.88 Neigh | 0.0092306 | 0.0092306 | 0.0092306 | 0.0 | 0.05 Comm | 0.1093 | 0.1093 | 0.1093 | 0.0 | 0.56 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.01 Other | | 0.2928 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 733746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733746 -3.0585411 -3.0585411 -0.21736773 5.344014 -5.2355739 -0.7605433 -3.0585411 0 733800 -3.0585502 -3.0585502 -0.067873933 -0.070204506 0.013035696 -0.14645299 -3.0585502 0 733900 -3.0585506 -3.0585506 -0.0090710009 -0.010809893 0.00078753835 -0.017190648 -3.0585506 0 734000 -3.0585507 -3.0585507 0.00077870633 0.00080014087 0.0012230875 0.00031289065 -3.0585507 0 734099 -3.0585507 -3.0585507 2.6627155e-06 -1.309283e-05 3.1982558e-05 -1.0901581e-05 -3.0585507 0 Loop time of 6.57993 on 1 procs for 353 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 = -3.05854106606 -3.05855065342 -3.05855065342 Force two-norm initial, final = 0.0104018 1.35788e-07 Force max component initial, final = 0.0073084 4.37481e-08 Final line search alpha, max atom move = 0.5 2.1874e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.442 | 6.442 | 6.442 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037022 | 0.037022 | 0.037022 | 0.0 | 0.56 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.01 Other | | 0.1003 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 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 : 734099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734099 -3.0578338 -3.0578338 2.5721981 5.4721702 -4.6941729 6.9385971 -3.0578338 0 734100 -3.0578363 -3.0578363 -2.3501242 -1.3266505 -3.2212968 -2.5024252 -3.0578363 0 734200 -3.0578679 -3.0578679 0.066820115 0.069353811 0.097664237 0.033442297 -3.0578679 0 734300 -3.0578683 -3.0578683 0.044598358 0.022441251 0.014031687 0.097322138 -3.0578683 0 734400 -3.0578683 -3.0578683 0.00056204083 0.00067033878 0.00081123168 0.00020455203 -3.0578683 0 734500 -3.0578683 -3.0578683 6.5675503e-05 -2.9275467e-05 0.001359253 -0.0011329511 -3.0578683 0 734600 -3.0578683 -3.0578683 3.4311178e-06 -7.7862223e-06 1.2509319e-05 5.5702567e-06 -3.0578683 0 734700 -3.0578683 -3.0578683 4.2825642e-07 2.5065124e-07 5.9122252e-07 4.428955e-07 -3.0578683 0 734800 -3.0578683 -3.0578683 7.7006518e-08 -1.2834445e-07 1.6748006e-07 1.9188394e-07 -3.0578683 0 734810 -3.0578683 -3.0578683 -2.0557093e-10 -1.1613406e-08 -2.2735446e-09 1.3270238e-08 -3.0578683 0 Loop time of 13.2901 on 1 procs for 711 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05783382382 -3.05786828248 -3.05786828248 Force two-norm initial, final = 0.0140851 4.6165e-11 Force max component initial, final = 0.00948898 1.81472e-11 Final line search alpha, max atom move = 0.5 9.07358e-12 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.009 | 13.009 | 13.009 | 0.0 | 97.88 Neigh | 0.005398 | 0.005398 | 0.005398 | 0.0 | 0.04 Comm | 0.074058 | 0.074058 | 0.074058 | 0.0 | 0.56 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.01 Other | | 0.201 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147218 ave 147218 max 147218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147218 Ave neighs/atom = 1269.12 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 : 734810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734810 -3.0563042 -3.0563042 5.6167532 5.1016917 -3.7452834 15.493851 -3.0563042 0 734900 -3.0564167 -3.0564167 0.060248879 -0.31328967 -0.0093778501 0.50341416 -3.0564167 0 735000 -3.0564192 -3.0564192 0.1629306 0.10772636 0.062508653 0.31855678 -3.0564192 0 735100 -3.0564195 -3.0564195 -0.049726416 -0.047819253 0.056145136 -0.15750513 -3.0564195 0 735200 -3.0564197 -3.0564197 0.063673366 0.056079318 0.11596741 0.01897337 -3.0564197 0 735300 -3.0564198 -3.0564198 0.047703934 0.051936578 0.086341889 0.004833335 -3.0564198 0 735400 -3.0564198 -3.0564198 -0.024784919 -0.019782085 -0.039946561 -0.01462611 -3.0564198 0 735500 -3.0564198 -3.0564198 -0.00071552259 -0.0020365464 -0.001108509 0.00099848755 -3.0564198 0 735600 -3.0564198 -3.0564198 -0.0012626677 -0.0012653813 -0.0018675835 -0.00065503836 -3.0564198 0 735700 -3.0564198 -3.0564198 -9.0477569e-06 2.3504237e-05 -5.688063e-05 6.2331229e-06 -3.0564198 0 735768 -3.0564198 -3.0564198 -3.2202655e-07 -6.0085638e-07 -2.5405137e-07 -1.1117189e-07 -3.0564198 0 Loop time of 17.7267 on 1 procs for 958 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05630422815 -3.05641980405 -3.05641980405 Force two-norm initial, final = 0.0237481 1.08759e-09 Force max component initial, final = 0.0211919 8.22025e-10 Final line search alpha, max atom move = 1 8.22025e-10 Iterations, force evaluations = 958 1913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.348 | 17.348 | 17.348 | 0.0 | 97.86 Neigh | 0.0090747 | 0.0090747 | 0.0090747 | 0.0 | 0.05 Comm | 0.099471 | 0.099471 | 0.099471 | 0.0 | 0.56 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.01 Other | | 0.2688 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147190 ave 147190 max 147190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147190 Ave neighs/atom = 1268.88 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 : 735768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735768 -3.0541598 -3.0541598 8.117214 4.1466359 -2.6803567 22.885363 -3.0541598 0 735800 -3.0543702 -3.0543702 -0.27106885 0.65773928 0.22933039 -1.7002762 -3.0543702 0 735900 -3.0543828 -3.0543828 -0.034108604 -0.063503721 -0.063902407 0.025080316 -3.0543828 0 736000 -3.054383 -3.054383 0.0032422032 0.0055178926 0.011924658 -0.0077159411 -3.054383 0 736100 -3.054383 -3.054383 0.00080454659 0.0012772296 -6.9468011e-05 0.0012058782 -3.054383 0 736200 -3.054383 -3.054383 0.00040005406 0.0012370765 -4.0856409e-05 3.9420941e-06 -3.054383 0 736300 -3.054383 -3.054383 1.5431477e-05 -5.3082426e-05 0.00012160875 -2.2231892e-05 -3.054383 0 736400 -3.054383 -3.054383 -6.3909208e-07 7.3894127e-06 -5.7342521e-06 -3.5724369e-06 -3.054383 0 736474 -3.054383 -3.054383 -9.3485224e-10 -3.8151244e-10 -1.0135947e-09 -1.4094495e-09 -3.054383 0 Loop time of 13.2167 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 = -3.05415982532 -3.05438298336 -3.05438298336 Force two-norm initial, final = 0.033256 8.74299e-11 Force max component initial, final = 0.0313114 2.14291e-11 Final line search alpha, max atom move = 0.5 1.07146e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.926 | 12.926 | 12.926 | 0.0 | 97.80 Neigh | 0.008379 | 0.008379 | 0.008379 | 0.0 | 0.06 Comm | 0.080594 | 0.080594 | 0.080594 | 0.0 | 0.61 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.01 Other | | 0.2011 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147098 ave 147098 max 147098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147098 Ave neighs/atom = 1268.09 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 : 736474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736474 -3.0517181 -3.0517181 9.6403165 2.8757811 -1.6961231 27.741291 -3.0517181 0 736500 -3.0520031 -3.0520031 0.60178829 0.58202009 0.58090963 0.64243516 -3.0520031 0 736600 -3.052024 -3.052024 -0.24873397 -0.041161207 -0.10282342 -0.60221729 -3.052024 0 736700 -3.0520249 -3.0520249 0.016779514 0.04246851 -0.027885084 0.035755115 -3.0520249 0 736800 -3.052025 -3.052025 0.042220423 0.0044978543 0.084150592 0.038012823 -3.052025 0 736900 -3.0520251 -3.0520251 -0.00087898006 0.0017602067 0.0029176735 -0.0073148204 -3.0520251 0 737000 -3.0520251 -3.0520251 -6.1688432e-05 -0.0019452927 -0.0028190828 0.0045793103 -3.0520251 0 737077 -3.0520251 -3.0520251 0.00057425721 0.00069163915 0.00064494711 0.00038618538 -3.0520251 0 Loop time of 11.2304 on 1 procs for 603 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05171812031 -3.05202505401 -3.05202505401 Force two-norm initial, final = 0.0396841 1.41388e-06 Force max component initial, final = 0.0379724 9.47328e-07 Final line search alpha, max atom move = 1 9.47328e-07 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.977 | 10.977 | 10.977 | 0.0 | 97.74 Neigh | 0.01745 | 0.01745 | 0.01745 | 0.0 | 0.16 Comm | 0.063882 | 0.063882 | 0.063882 | 0.0 | 0.57 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.01 Other | | 0.1716 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147014 ave 147014 max 147014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147014 Ave neighs/atom = 1267.36 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 : 737077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737077 -3.0492554 -3.0492554 10.108865 1.5861914 -0.96219936 29.702602 -3.0492554 0 737100 -3.0495637 -3.0495637 0.41729854 -2.7933394 2.938116 1.107119 -3.0495637 0 737200 -3.0495934 -3.0495934 0.18367859 0.36630309 0.6975819 -0.51284922 -3.0495934 0 737300 -3.0495941 -3.0495941 -0.047813908 0.021478114 -0.041542523 -0.12337732 -3.0495941 0 737400 -3.0495942 -3.0495942 -0.096584545 -0.084531662 -0.12561735 -0.079604621 -3.0495942 0 737500 -3.0495942 -3.0495942 0.0013333635 -0.0009018465 -0.0013533222 0.0062552592 -3.0495942 0 737600 -3.0495942 -3.0495942 0.0013616523 -0.001215252 0.0012304626 0.0040697462 -3.0495942 0 737700 -3.0495942 -3.0495942 -0.00019838179 -0.00021713834 -9.3280957e-05 -0.00028472606 -3.0495942 0 737781 -3.0495942 -3.0495942 6.0875807e-07 9.068901e-06 -4.4537728e-06 -2.7888539e-06 -3.0495942 0 Loop time of 13.0966 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04925535563 -3.04959423467 -3.04959423467 Force two-norm initial, final = 0.0422542 3.06942e-08 Force max component initial, final = 0.0406795 1.24293e-08 Final line search alpha, max atom move = 0.5 6.21464e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.805 | 12.805 | 12.805 | 0.0 | 97.77 Neigh | 0.017954 | 0.017954 | 0.017954 | 0.0 | 0.14 Comm | 0.074182 | 0.074182 | 0.074182 | 0.0 | 0.57 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146978 ave 146978 max 146978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146978 Ave neighs/atom = 1267.05 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 : 737781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737781 -3.0469414 -3.0469414 9.7997302 0.5100337 -0.46187288 29.35103 -3.0469414 0 737800 -3.0472325 -3.0472325 -2.4860341 3.2910154 -1.071042 -9.6780755 -3.0472325 0 737900 -3.0472651 -3.0472651 0.075262029 0.088473378 0.063030967 0.074281741 -3.0472651 0 738000 -3.0472654 -3.0472654 -0.029843013 -0.058555408 -0.030603779 -0.00036985241 -3.0472654 0 738100 -3.0472654 -3.0472654 0.0072734809 0.077859485 0.012517338 -0.06855638 -3.0472654 0 738200 -3.0472654 -3.0472654 -0.0073060275 -0.0099599923 -0.008103641 -0.0038544493 -3.0472654 0 738300 -3.0472654 -3.0472654 0.0013441348 0.0010838156 0.0013520713 0.0015965175 -3.0472654 0 738400 -3.0472654 -3.0472654 -7.0669614e-05 -6.0507934e-05 -6.1088262e-05 -9.0412647e-05 -3.0472654 0 738485 -3.0472654 -3.0472654 3.1446846e-07 9.324855e-06 -1.0032363e-05 1.6509133e-06 -3.0472654 0 Loop time of 13.0403 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04694144151 -3.04726542366 -3.04726542366 Force two-norm initial, final = 0.0416673 2.09775e-08 Force max component initial, final = 0.0402221 1.37557e-08 Final line search alpha, max atom move = 0.5 6.87787e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.748 | 12.748 | 12.748 | 0.0 | 97.76 Neigh | 0.019071 | 0.019071 | 0.019071 | 0.0 | 0.15 Comm | 0.073899 | 0.073899 | 0.073899 | 0.0 | 0.57 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.01 Other | | 0.1982 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146878 ave 146878 max 146878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146878 Ave neighs/atom = 1266.19 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 : 738485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738485 -3.0448582 -3.0448582 9.0222598 -0.26733579 -0.15397177 27.488087 -3.0448582 0 738500 -3.0450994 -3.0450994 -0.97557401 -1.2005269 -0.80601753 -0.9201776 -3.0450994 0 738600 -3.0451382 -3.0451382 -0.37896301 -0.81846807 0.15279317 -0.47121413 -3.0451382 0 738700 -3.0451393 -3.0451393 -0.12863431 -0.0086227752 -0.266247 -0.11103316 -3.0451393 0 738800 -3.0451394 -3.0451394 -0.064493462 -0.12328574 0.010262261 -0.080456908 -3.0451394 0 738900 -3.0451394 -3.0451394 -0.0015656806 -0.0041824916 -0.0041604398 0.0036458896 -3.0451394 0 739000 -3.0451394 -3.0451394 -7.7533979e-05 -0.00015043642 -0.00017113185 8.8966326e-05 -3.0451394 0 739100 -3.0451394 -3.0451394 -1.1332369e-06 -1.6966191e-06 -1.9055627e-06 2.024711e-07 -3.0451394 0 739200 -3.0451394 -3.0451394 4.6341361e-07 4.3511107e-07 2.4648036e-07 7.086494e-07 -3.0451394 0 739215 -3.0451394 -3.0451394 1.2084246e-09 -3.7443374e-08 5.9612462e-09 3.5107402e-08 -3.0451394 0 Loop time of 13.5888 on 1 procs for 730 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 = -3.04485819532 -3.04513942748 -3.04513942748 Force two-norm initial, final = 0.0389964 1.33082e-10 Force max component initial, final = 0.037692 5.13778e-11 Final line search alpha, max atom move = 0.5 2.56889e-11 Iterations, force evaluations = 730 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.296 | 13.296 | 13.296 | 0.0 | 97.84 Neigh | 0.0090921 | 0.0090921 | 0.0090921 | 0.0 | 0.07 Comm | 0.076195 | 0.076195 | 0.076195 | 0.0 | 0.56 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.01 Other | | 0.2069 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146675 ave 146675 max 146675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146675 Ave neighs/atom = 1264.44 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 : 739215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739215 -3.0430359 -3.0430359 7.991273 -0.7589352 0.0026019385 24.730152 -3.0430359 0 739300 -3.0432602 -3.0432602 0.4519787 0.9915552 0.58876457 -0.22438366 -3.0432602 0 739400 -3.043262 -3.043262 -0.099747054 -0.2015433 -0.16246352 0.064765657 -3.043262 0 739500 -3.0432628 -3.0432628 -0.050373472 0.021775518 -0.0005823098 -0.17231363 -3.0432628 0 739600 -3.0432632 -3.0432632 -0.096851457 0.042008268 -0.20856774 -0.1239949 -3.0432632 0 739700 -3.0432633 -3.0432633 0.05162606 0.11065729 0.019797648 0.024423243 -3.0432633 0 739800 -3.0432634 -3.0432634 -0.030390848 -0.0029158761 -0.02939388 -0.058862788 -3.0432634 0 739900 -3.0432634 -3.0432634 0.0046150796 0.012999501 0.022554476 -0.021708738 -3.0432634 0 740000 -3.0432634 -3.0432634 -0.00023646085 0.0010323011 -0.0019436116 0.00020192797 -3.0432634 0 740100 -3.0432634 -3.0432634 -2.1249019e-05 -4.43831e-05 7.5453829e-06 -2.6909341e-05 -3.0432634 0 740200 -3.0432634 -3.0432634 -3.6167638e-06 -7.4082226e-06 -2.6320548e-06 -8.1001405e-07 -3.0432634 0 740272 -3.0432634 -3.0432634 -8.0575147e-10 3.6086127e-09 -4.4461828e-09 -1.5796843e-09 -3.0432634 0 Loop time of 19.4164 on 1 procs for 1057 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04303585236 -3.04326338131 -3.04326338131 Force two-norm initial, final = 0.0350855 2.2024e-10 Force max component initial, final = 0.0339301 6.20273e-11 Final line search alpha, max atom move = 0.5 3.10137e-11 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.997 | 18.997 | 18.997 | 0.0 | 97.84 Neigh | 0.01366 | 0.01366 | 0.01366 | 0.0 | 0.07 Comm | 0.1098 | 0.1098 | 0.1098 | 0.0 | 0.57 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.01 Other | | 0.2947 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146582 ave 146582 max 146582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146582 Ave neighs/atom = 1263.64 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 : 740272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740272 -3.0430317 -3.0430317 0.88743762 0.194803 -0.3154261 2.782936 -3.0430317 0 740300 -3.0430348 -3.0430348 -0.0014945722 0.013578059 -0.02309593 0.0050341537 -3.0430348 0 740400 -3.0430349 -3.0430349 0.0030420755 0.004718907 0.0021753096 0.0022320098 -3.0430349 0 740500 -3.0430349 -3.0430349 0.0010913927 0.0025365308 0.00042062355 0.00031702373 -3.0430349 0 740600 -3.0430349 -3.0430349 0.0005564062 5.8417185e-05 0.0004349628 0.0011758386 -3.0430349 0 740627 -3.0430349 -3.0430349 -2.0132741e-06 -3.2810866e-06 -1.9323907e-06 -8.2634496e-07 -3.0430349 0 Loop time of 6.47387 on 1 procs for 355 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 = -3.04303168977 -3.04303492809 -3.04303492809 Force two-norm initial, final = 0.00397825 1.38132e-07 Force max component initial, final = 0.00382028 3.76432e-08 Final line search alpha, max atom move = 0.5 1.88216e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3386 | 6.3386 | 6.3386 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036312 | 0.036312 | 0.036312 | 0.0 | 0.56 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.01 Other | | 0.0984 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146574 ave 146574 max 146574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146574 Ave neighs/atom = 1263.57 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 : 740627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740627 -3.0412512 -3.0412512 6.8536885 -1.024948 0.014852787 21.571161 -3.0412512 0 740700 -3.0414246 -3.0414246 -0.13114369 -0.18978667 -0.23426194 0.030617518 -3.0414246 0 740800 -3.0414254 -3.0414254 0.044724042 0.050724204 0.058142822 0.025305099 -3.0414254 0 740900 -3.0414255 -3.0414255 -0.064837299 -0.071448184 -0.096965548 -0.026098165 -3.0414255 0 741000 -3.0414255 -3.0414255 -0.0036199482 -0.0027662675 -0.0037387243 -0.0043548529 -3.0414255 0 741100 -3.0414255 -3.0414255 -3.4562904e-05 -4.9091046e-05 5.2675825e-05 -0.00010727349 -3.0414255 0 741200 -3.0414255 -3.0414255 6.9585533e-06 6.6569046e-06 1.1099032e-06 1.3108852e-05 -3.0414255 0 741300 -3.0414255 -3.0414255 -6.1270273e-07 -7.6761146e-07 -5.2807176e-07 -5.4242498e-07 -3.0414255 0 741332 -3.0414255 -3.0414255 8.5158002e-09 -3.6105321e-07 1.9926847e-07 1.8733214e-07 -3.0414255 0 Loop time of 13.0981 on 1 procs for 705 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 = -3.04125119531 -3.04142549199 -3.04142549199 Force two-norm initial, final = 0.0306169 6.98032e-10 Force max component initial, final = 0.0296138 4.95938e-10 Final line search alpha, max atom move = 0.5 2.47969e-10 Iterations, force evaluations = 705 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.813 | 12.813 | 12.813 | 0.0 | 97.83 Neigh | 0.010061 | 0.010061 | 0.010061 | 0.0 | 0.08 Comm | 0.074305 | 0.074305 | 0.074305 | 0.0 | 0.57 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.01 Other | | 0.1993 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146538 ave 146538 max 146538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146538 Ave neighs/atom = 1263.26 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 : 741332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741332 -3.0399539 -3.0399539 5.7305501 -1.1056484 0.073050816 18.224248 -3.0399539 0 741400 -3.0400737 -3.0400737 -1.1186338 -1.2880516 -1.2392549 -0.82859488 -3.0400737 0 741500 -3.0400788 -3.0400788 0.67732263 0.57254091 0.88944065 0.56998633 -3.0400788 0 741600 -3.0400796 -3.0400796 -0.13185972 -0.13631322 -0.086870981 -0.17239495 -3.0400796 0 741700 -3.0400797 -3.0400797 -0.012245687 -0.018781283 -0.012727371 -0.0052284083 -3.0400797 0 741800 -3.0400797 -3.0400797 0.0016744946 -0.0049309627 0.0088226417 0.001131805 -3.0400797 0 741900 -3.0400797 -3.0400797 0.0023996254 0.0012162192 0.004003478 0.001979179 -3.0400797 0 742000 -3.0400797 -3.0400797 0.00050829326 -0.00090883871 0.0018120551 0.00062166339 -3.0400797 0 742100 -3.0400797 -3.0400797 4.9926853e-05 7.214527e-05 -1.8030319e-05 9.5665609e-05 -3.0400797 0 742200 -3.0400797 -3.0400797 3.8740498e-06 2.1844923e-05 -2.7639072e-06 -7.4588662e-06 -3.0400797 0 742300 -3.0400797 -3.0400797 4.4588655e-06 7.4571041e-06 2.4734295e-05 -1.8814802e-05 -3.0400797 0 742399 -3.0400797 -3.0400797 -5.5172769e-08 3.5175738e-07 4.7502708e-07 -9.9230277e-07 -3.0400797 0 Loop time of 19.6764 on 1 procs for 1067 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03995392931 -3.04007972888 -3.04007972888 Force two-norm initial, final = 0.0258797 3.02326e-09 Force max component initial, final = 0.0250311 1.36293e-09 Final line search alpha, max atom move = 0.5 6.81466e-10 Iterations, force evaluations = 1067 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.251 | 19.251 | 19.251 | 0.0 | 97.84 Neigh | 0.014083 | 0.014083 | 0.014083 | 0.0 | 0.07 Comm | 0.11124 | 0.11124 | 0.11124 | 0.0 | 0.57 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.01 Other | | 0.2987 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146550 ave 146550 max 146550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146550 Ave neighs/atom = 1263.36 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 : 742399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742399 -3.0389008 -3.0389008 4.6337398 -1.064642 0.068277556 14.897584 -3.0389008 0 742400 -3.0389055 -3.0389055 -2.9971831 -3.5542598 -3.2589947 -2.1782947 -3.0389055 0 742500 -3.0389839 -3.0389839 0.53942217 -0.18863163 0.78544162 1.0214565 -3.0389839 0 742600 -3.0389861 -3.0389861 0.11441942 0.31017182 -0.026116999 0.059203439 -3.0389861 0 742700 -3.0389862 -3.0389862 -0.023502968 0.017775151 0.0011031377 -0.089387192 -3.0389862 0 742800 -3.0389862 -3.0389862 0.014105605 0.027297089 0.0048000958 0.010219631 -3.0389862 0 742900 -3.0389863 -3.0389863 -0.052379191 -0.084235552 -0.02275899 -0.050143031 -3.0389863 0 743000 -3.0389863 -3.0389863 0.0012783962 0.00068771408 -0.0014356502 0.0045831246 -3.0389863 0 743100 -3.0389863 -3.0389863 0.00087613421 0.0013101596 -0.00031747786 0.0016357209 -3.0389863 0 743109 -3.0389863 -3.0389863 -1.3254998e-06 -7.807973e-06 1.2731472e-05 -8.8999979e-06 -3.0389863 0 Loop time of 13.0351 on 1 procs for 710 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03890082412 -3.03898625669 -3.03898625669 Force two-norm initial, final = 0.0211689 2.25691e-07 Force max component initial, final = 0.0204704 6.37413e-08 Final line search alpha, max atom move = 0.5 3.18706e-08 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.746 | 12.746 | 12.746 | 0.0 | 97.78 Neigh | 0.014754 | 0.014754 | 0.014754 | 0.0 | 0.11 Comm | 0.074574 | 0.074574 | 0.074574 | 0.0 | 0.57 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.01 Other | | 0.1987 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146476 ave 146476 max 146476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146476 Ave neighs/atom = 1262.72 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 : 743109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743109 -3.0380787 -3.0380787 3.6209393 -0.90408742 0.071210364 11.695695 -3.0380787 0 743200 -3.0381314 -3.0381314 -0.24882606 -0.21512487 -0.13392489 -0.39742841 -3.0381314 0 743300 -3.0381322 -3.0381322 0.066674028 0.098699394 0.044971686 0.056351004 -3.0381322 0 743400 -3.0381323 -3.0381323 -0.041358717 -0.090155963 -0.033272966 -0.00064722119 -3.0381323 0 743500 -3.0381323 -3.0381323 0.016926513 0.034057556 0.021185907 -0.0044639247 -3.0381323 0 743600 -3.0381323 -3.0381323 0.0060896227 0.0087322486 0.0013630949 0.0081735245 -3.0381323 0 743682 -3.0381323 -3.0381323 0.0010702323 0.0014266813 0.00020118967 0.0015828259 -3.0381323 0 Loop time of 10.7327 on 1 procs for 573 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0380787382 -3.03813230812 -3.03813230812 Force two-norm initial, final = 0.0166253 3.05589e-06 Force max component initial, final = 0.0160764 2.17569e-06 Final line search alpha, max atom move = 1 2.17569e-06 Iterations, force evaluations = 573 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.498 | 10.498 | 10.498 | 0.0 | 97.81 Neigh | 0.010111 | 0.010111 | 0.010111 | 0.0 | 0.09 Comm | 0.060475 | 0.060475 | 0.060475 | 0.0 | 0.56 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.01 Other | | 0.1633 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146416 ave 146416 max 146416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146416 Ave neighs/atom = 1262.21 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 : 743682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743682 -3.0374761 -3.0374761 2.6325832 -0.71748437 0.052193448 8.5630406 -3.0374761 0 743700 -3.0375002 -3.0375002 -0.52029338 -0.55409888 -1.2625615 0.25578027 -3.0375002 0 743800 -3.0375049 -3.0375049 0.21414974 -0.11581455 0.53657927 0.22168451 -3.0375049 0 743900 -3.0375056 -3.0375056 -0.080993452 -0.072565931 -0.035793015 -0.13462141 -3.0375056 0 744000 -3.0375057 -3.0375057 0.017515254 0.068395111 -0.015541735 -0.00030761386 -3.0375057 0 744100 -3.0375057 -3.0375057 0.0060015675 0.0059561274 0.0015006404 0.010547935 -3.0375057 0 744187 -3.0375057 -3.0375057 -0.00019399399 -0.00013375342 -0.00031987951 -0.00012834905 -3.0375057 0 Loop time of 9.46806 on 1 procs for 505 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03747606924 -3.03750570387 -3.03750570387 Force two-norm initial, final = 0.0121837 7.62903e-07 Force max component initial, final = 0.0117737 4.39898e-07 Final line search alpha, max atom move = 1 4.39898e-07 Iterations, force evaluations = 505 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2589 | 9.2589 | 9.2589 | 0.0 | 97.79 Neigh | 0.010131 | 0.010131 | 0.010131 | 0.0 | 0.11 Comm | 0.053663 | 0.053663 | 0.053663 | 0.0 | 0.57 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.01 Other | | 0.1446 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146317 ave 146317 max 146317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146317 Ave neighs/atom = 1261.35 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 : 744187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744187 -3.0370834 -3.0370834 1.7027792 -0.48620273 0.029189655 5.5653508 -3.0370834 0 744200 -3.0370945 -3.0370945 -0.025362237 0.76049195 -1.5805876 0.74400892 -3.0370945 0 744300 -3.0370967 -3.0370967 0.0083306492 0.015993797 0.0084162169 0.00058193382 -3.0370967 0 744400 -3.0370967 -3.0370967 0.0010622197 0.0022913363 0.0019210064 -0.0010256837 -3.0370967 0 744500 -3.0370967 -3.0370967 1.6446976e-05 2.7452215e-05 6.7954418e-05 -4.6065704e-05 -3.0370967 0 744541 -3.0370967 -3.0370967 3.3881652e-06 -4.2905962e-05 3.6926215e-05 1.6144243e-05 -3.0370967 0 Loop time of 6.55078 on 1 procs for 354 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 = -3.03708341935 -3.03709671023 -3.03709671023 Force two-norm initial, final = 0.0079311 8.71676e-08 Force max component initial, final = 0.00765362 5.90141e-08 Final line search alpha, max atom move = 0.5 2.95071e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4091 | 6.4091 | 6.4091 | 0.0 | 97.84 Neigh | 0.0046346 | 0.0046346 | 0.0046346 | 0.0 | 0.07 Comm | 0.037015 | 0.037015 | 0.037015 | 0.0 | 0.57 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.01 Other | | 0.09947 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146285 ave 146285 max 146285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146285 Ave neighs/atom = 1261.08 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744541 -3.036895 -3.036895 0.81882786 -0.23944267 0.013747909 2.6821784 -3.036895 0 744600 -3.0368986 -3.0368986 0.10806921 0.1464212 0.20025928 -0.022472848 -3.0368986 0 744700 -3.0368988 -3.0368988 0.04663051 0.057260013 0.038204049 0.044427468 -3.0368988 0 744800 -3.0368988 -3.0368988 0.05975928 0.091037988 0.024657432 0.06358242 -3.0368988 0 744900 -3.0368988 -3.0368988 -0.0091596971 -0.0051160964 -0.0063846648 -0.01597833 -3.0368988 0 745000 -3.0368988 -3.0368988 -0.00014845602 -0.0012887638 0.00018349354 0.0006599022 -3.0368988 0 745100 -3.0368988 -3.0368988 0.0005954826 0.00045310406 0.00056849569 0.00076484806 -3.0368988 0 745200 -3.0368988 -3.0368988 1.219072e-06 8.2909388e-07 4.3431706e-06 -1.5150485e-06 -3.0368988 0 745300 -3.0368988 -3.0368988 4.2745337e-08 8.9460164e-08 1.0478626e-07 -6.6010409e-08 -3.0368988 0 745400 -3.0368988 -3.0368988 7.7759328e-09 5.3705937e-10 8.0086229e-09 1.4782116e-08 -3.0368988 0 745435 -3.0368988 -3.0368988 -3.0560361e-10 -5.1130974e-10 9.0704927e-11 -4.9620601e-10 -3.0368988 0 Loop time of 16.6663 on 1 procs for 894 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03689495061 -3.03689884108 -3.03689884108 Force two-norm initial, final = 0.00385102 2.27809e-12 Force max component initial, final = 0.00368911 7.03314e-13 Final line search alpha, max atom move = 1 7.03314e-13 Iterations, force evaluations = 894 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.319 | 16.319 | 16.319 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092947 | 0.092947 | 0.092947 | 0.0 | 0.56 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.01 Other | | 0.2533 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146306 ave 146306 max 146306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146306 Ave neighs/atom = 1261.26 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 : 745435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745435 -3.0369076 -3.0369076 -0.030979862 0.023451599 -0.0014512235 -0.11493996 -3.0369076 0 745500 -3.0369086 -3.0369086 0.061660284 0.1257402 0.024427523 0.034813133 -3.0369086 0 745600 -3.0369086 -3.0369086 -0.00012484599 -0.0019270724 0.00031719434 0.0012353401 -3.0369086 0 745700 -3.0369086 -3.0369086 6.3709388e-05 0.0014217109 -7.7276424e-05 -0.0011533063 -3.0369086 0 745790 -3.0369086 -3.0369086 8.1318037e-07 -9.7184484e-07 1.7110944e-06 1.7002916e-06 -3.0369086 0 Loop time of 6.69991 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03690764569 -3.03690864488 -3.03690864488 Force two-norm initial, final = 0.000549878 4.10258e-08 Force max component initial, final = 0.000199323 8.73473e-09 Final line search alpha, max atom move = 0.5 4.36737e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5606 | 6.5606 | 6.5606 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037267 | 0.037267 | 0.037267 | 0.0 | 0.56 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.01 Other | | 0.1015 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146281 ave 146281 max 146281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146281 Ave neighs/atom = 1261.04 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 : 745790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745790 -3.037122 -3.037122 -0.86912998 0.25949464 -0.0278187 -2.8390659 -3.037122 0 745800 -3.0371253 -3.0371253 0.51731713 0.20108888 -0.68889161 2.0397541 -3.0371253 0 745900 -3.0371264 -3.0371264 0.043655662 0.072925693 0.076111629 -0.018070334 -3.0371264 0 746000 -3.0371264 -3.0371264 -0.00016655264 0.00019032071 0.0001842224 -0.00087420102 -3.0371264 0 746100 -3.0371264 -3.0371264 -1.1174675e-05 1.8498051e-05 -9.0844017e-06 -4.2937675e-05 -3.0371264 0 746145 -3.0371264 -3.0371264 1.2034369e-07 9.8502236e-07 -5.2137038e-07 -1.026209e-07 -3.0371264 0 Loop time of 6.49629 on 1 procs for 355 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 = -3.03712202828 -3.03712639954 -3.03712639954 Force two-norm initial, final = 0.00406917 1.57923e-08 Force max component initial, final = 0.00390515 2.86967e-09 Final line search alpha, max atom move = 0.5 1.43483e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3617 | 6.3617 | 6.3617 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036131 | 0.036131 | 0.036131 | 0.0 | 0.56 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.01 Other | | 0.09792 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146277 ave 146277 max 146277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146277 Ave neighs/atom = 1261.01 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 : 746145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746145 -3.0375416 -3.0375416 -1.6997937 0.48215984 -0.059583051 -5.5219578 -3.0375416 0 746200 -3.0375546 -3.0375546 -0.0067346233 -0.26709424 -0.36199913 0.6088895 -3.0375546 0 746300 -3.0375555 -3.0375555 -0.11385709 -0.067486989 -0.10238692 -0.17169737 -3.0375555 0 746400 -3.0375556 -3.0375556 0.0088108325 0.017232929 0.026263522 -0.017063953 -3.0375556 0 746500 -3.0375556 -3.0375556 0.024726405 0.025967361 0.022289185 0.025922669 -3.0375556 0 746600 -3.0375556 -3.0375556 -0.0003915214 -0.0008185539 -0.00025463293 -0.00010137736 -3.0375556 0 746700 -3.0375556 -3.0375556 -3.4425587e-05 -4.7885284e-05 -2.8235292e-05 -2.7156186e-05 -3.0375556 0 746726 -3.0375556 -3.0375556 -7.5235264e-06 9.2090357e-06 1.1436882e-06 -3.2923303e-05 -3.0375556 0 Loop time of 10.8725 on 1 procs for 581 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03754164783 -3.0375555918 -3.0375555918 Force two-norm initial, final = 0.00786392 5.08882e-08 Force max component initial, final = 0.00759492 4.52826e-08 Final line search alpha, max atom move = 0.5 2.26413e-08 Iterations, force evaluations = 581 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.64 | 10.64 | 10.64 | 0.0 | 97.86 Neigh | 0.0046618 | 0.0046618 | 0.0046618 | 0.0 | 0.04 Comm | 0.061022 | 0.061022 | 0.061022 | 0.0 | 0.56 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.01 Other | | 0.1658 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146296 ave 146296 max 146296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146296 Ave neighs/atom = 1261.17 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746726 -3.0381734 -3.0381734 -2.5067493 0.67520222 -0.070728211 -8.1247218 -3.0381734 0 746800 -3.0382017 -3.0382017 0.23065781 0.38233401 -0.15826434 0.46790378 -3.0382017 0 746900 -3.0382029 -3.0382029 -0.13948968 -0.26647865 -0.23448075 0.082490366 -3.0382029 0 747000 -3.038203 -3.038203 -0.046404454 -0.0072693064 -0.054355451 -0.077588604 -3.038203 0 747100 -3.0382031 -3.0382031 0.0040063418 -0.028463475 0.052276509 -0.011794008 -3.0382031 0 747200 -3.0382031 -3.0382031 0.0016222814 0.0015795528 0.0027315426 0.00055574897 -3.0382031 0 747300 -3.0382031 -3.0382031 2.0944889e-05 0.00059696516 -0.00020833327 -0.00032579723 -3.0382031 0 747400 -3.0382031 -3.0382031 -3.1617173e-06 -6.2664982e-06 -7.2371177e-06 4.018464e-06 -3.0382031 0 747500 -3.0382031 -3.0382031 -3.609248e-07 -1.3443118e-06 -5.4907519e-07 8.1061257e-07 -3.0382031 0 747600 -3.0382031 -3.0382031 -3.4754592e-07 -4.1831036e-07 1.4168549e-08 -6.3849593e-07 -3.0382031 0 747700 -3.0382031 -3.0382031 5.071233e-10 6.5541832e-09 5.6457857e-10 -5.5973919e-09 -3.0382031 0 747800 -3.0382031 -3.0382031 -1.0216511e-09 4.5758035e-10 -1.7062216e-09 -1.8163121e-09 -3.0382031 0 747811 -3.0382031 -3.0382031 -1.9526908e-10 -1.053049e-10 -4.0975464e-10 -7.0747686e-11 -3.0382031 0 Loop time of 20.3886 on 1 procs for 1085 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03817337012 -3.03820311597 -3.03820311597 Force two-norm initial, final = 0.0115561 6.79041e-13 Force max component initial, final = 0.0111731 5.63387e-13 Final line search alpha, max atom move = 1 5.63387e-13 Iterations, force evaluations = 1085 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.954 | 19.954 | 19.954 | 0.0 | 97.87 Neigh | 0.0052011 | 0.0052011 | 0.0052011 | 0.0 | 0.03 Comm | 0.11522 | 0.11522 | 0.11522 | 0.0 | 0.57 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.01 Other | | 0.3123 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146584 ave 146584 max 146584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146584 Ave neighs/atom = 1263.66 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747811 -3.0390269 -3.0390269 -3.3290341 0.80401139 -0.079009834 -10.712104 -3.0390269 0 747900 -3.0390786 -3.0390786 -0.56620951 -0.63399394 -0.36498962 -0.69964498 -3.0390786 0 748000 -3.0390789 -3.0390789 -0.02773196 0.023338977 -0.14713046 0.040595601 -3.0390789 0 748100 -3.0390789 -3.0390789 0.018788319 0.013393336 0.0087426108 0.034229011 -3.0390789 0 748200 -3.0390789 -3.0390789 -8.7597272e-05 -5.8357708e-05 -4.7504851e-05 -0.00015692926 -3.0390789 0 748243 -3.0390789 -3.0390789 6.6486328e-06 3.2140141e-05 6.4221248e-06 -1.8616367e-05 -3.0390789 0 Loop time of 8.19507 on 1 procs for 432 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03902687374 -3.03907888186 -3.03907888186 Force two-norm initial, final = 0.0152218 1.1352e-07 Force max component initial, final = 0.0147282 4.4176e-08 Final line search alpha, max atom move = 0.5 2.2088e-08 Iterations, force evaluations = 432 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0189 | 8.0189 | 8.0189 | 0.0 | 97.85 Neigh | 0.0049388 | 0.0049388 | 0.0049388 | 0.0 | 0.06 Comm | 0.045953 | 0.045953 | 0.045953 | 0.0 | 0.56 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.01 Other | | 0.1246 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146688 ave 146688 max 146688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146688 Ave neighs/atom = 1264.55 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748243 -3.0401144 -3.0401144 -4.1452631 0.89205841 -0.089752311 -13.238095 -3.0401144 0 748300 -3.0401942 -3.0401942 0.014855272 0.17177726 -0.22814054 0.1009291 -3.0401942 0 748400 -3.0401952 -3.0401952 -0.0076840569 0.0068868499 -0.0083758834 -0.021563137 -3.0401952 0 748500 -3.0401952 -3.0401952 -0.0032898316 -0.0032316483 -0.0012212742 -0.0054165722 -3.0401952 0 748600 -3.0401952 -3.0401952 0.00033174774 0.00030225306 -0.00036901863 0.0010620088 -3.0401952 0 748700 -3.0401952 -3.0401952 8.3337773e-05 5.9423634e-05 0.00013918379 5.1405893e-05 -3.0401952 0 748746 -3.0401952 -3.0401952 1.8719647e-05 -3.3022923e-05 3.4855657e-05 5.4326206e-05 -3.0401952 0 Loop time of 9.38611 on 1 procs for 503 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04011435381 -3.04019519504 -3.04019519504 Force two-norm initial, final = 0.0188019 9.99783e-08 Force max component initial, final = 0.0181959 7.46718e-08 Final line search alpha, max atom move = 1 7.46718e-08 Iterations, force evaluations = 503 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1831 | 9.1831 | 9.1831 | 0.0 | 97.84 Neigh | 0.006249 | 0.006249 | 0.006249 | 0.0 | 0.07 Comm | 0.052868 | 0.052868 | 0.052868 | 0.0 | 0.56 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.01 Other | | 0.1431 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146734 ave 146734 max 146734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146734 Ave neighs/atom = 1264.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748746 -3.0414488 -3.0414488 -4.980473 0.89125998 -0.083224457 -15.749455 -3.0414488 0 748800 -3.0415553 -3.0415553 -0.33404465 -0.77726071 0.28438172 -0.50925495 -3.0415553 0 748900 -3.0415619 -3.0415619 -0.24295105 -0.40509697 -0.18291017 -0.140846 -3.0415619 0 749000 -3.0415637 -3.0415637 -0.11230775 -0.21174901 -0.20089435 0.075720112 -3.0415637 0 749100 -3.0415648 -3.0415648 0.0042804283 -0.0093549214 0.0085329365 0.01366327 -3.0415648 0 749200 -3.041565 -3.041565 -0.0027839871 -0.0037727009 -0.0033250665 -0.0012541939 -3.041565 0 749300 -3.041565 -3.041565 -0.00016851317 0.0014383943 0.00018593969 -0.0021298735 -3.041565 0 749400 -3.041565 -3.041565 1.3408465e-05 1.3083027e-05 1.6676779e-05 1.0465587e-05 -3.041565 0 749452 -3.041565 -3.041565 -8.5065602e-09 -2.9863443e-08 6.609605e-09 -2.2658424e-09 -3.041565 0 Loop time of 13.1355 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04144877512 -3.04156503494 -3.04156503494 Force two-norm initial, final = 0.0223539 1.08692e-09 Force max component initial, final = 0.0216401 2.22575e-10 Final line search alpha, max atom move = 0.5 1.11287e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.851 | 12.851 | 12.851 | 0.0 | 97.83 Neigh | 0.0097563 | 0.0097563 | 0.0097563 | 0.0 | 0.07 Comm | 0.073946 | 0.073946 | 0.073946 | 0.0 | 0.56 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.01 Other | | 0.1998 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146618 ave 146618 max 146618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146618 Ave neighs/atom = 1263.95 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 : 749452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749452 -3.0430415 -3.0430415 -5.7988235 0.78973576 -0.037544804 -18.148661 -3.0430415 0 749500 -3.0431944 -3.0431944 0.30652006 0.14858222 0.49829019 0.27268779 -3.0431944 0 749600 -3.0431991 -3.0431991 0.020800338 0.014098334 0.013420979 0.0348817 -3.0431991 0 749700 -3.0431992 -3.0431992 0.001784088 0.012708318 -0.0081366177 0.00078056344 -3.0431992 0 749800 -3.0431992 -3.0431992 -0.0003383367 0.00035644121 -0.00041989195 -0.00095155936 -3.0431992 0 749808 -3.0431992 -3.0431992 -8.9304671e-06 -1.6945037e-05 5.0211983e-06 -1.4867562e-05 -3.0431992 0 Loop time of 6.62724 on 1 procs for 356 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 = -3.04304152806 -3.0431991588 -3.0431991588 Force two-norm initial, final = 0.0257465 4.06096e-07 Force max component initial, final = 0.0249261 7.7974e-08 Final line search alpha, max atom move = 0.5 3.8987e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4803 | 6.4803 | 6.4803 | 0.0 | 97.78 Neigh | 0.0084751 | 0.0084751 | 0.0084751 | 0.0 | 0.13 Comm | 0.037355 | 0.037355 | 0.037355 | 0.0 | 0.56 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.01 Other | | 0.1005 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146691 ave 146691 max 146691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146691 Ave neighs/atom = 1264.58 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 : 749808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749808 -3.0448987 -3.0448987 -6.6128354 0.51734114 0.038140684 -20.393988 -3.0448987 0 749900 -3.0450926 -3.0450926 0.52407982 0.47393769 1.2406255 -0.1423237 -3.0450926 0 750000 -3.0451009 -3.0451009 0.084794473 -0.10856224 0.3956175 -0.03267184 -3.0451009 0 750100 -3.0451016 -3.0451016 0.052906421 -0.050561047 -0.007498658 0.21677897 -3.0451016 0 750200 -3.0451018 -3.0451018 -0.088859623 -0.067174158 -0.092436292 -0.10696842 -3.0451018 0 750300 -3.0451018 -3.0451018 -0.0052865394 -0.013044162 0.0080816402 -0.010897097 -3.0451018 0 750400 -3.0451018 -3.0451018 -0.00079047915 -0.00035074376 -0.0015330706 -0.00048762306 -3.0451018 0 750498 -3.0451018 -3.0451018 -0.00046665301 0.00033641443 9.4156411e-05 -0.0018305299 -3.0451018 0 Loop time of 12.6767 on 1 procs for 690 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04489866289 -3.04510180743 -3.04510180743 Force two-norm initial, final = 0.0289188 2.58651e-06 Force max component initial, final = 0.0279963 2.51294e-06 Final line search alpha, max atom move = 1 2.51294e-06 Iterations, force evaluations = 690 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.398 | 12.398 | 12.398 | 0.0 | 97.80 Neigh | 0.014237 | 0.014237 | 0.014237 | 0.0 | 0.11 Comm | 0.071954 | 0.071954 | 0.071954 | 0.0 | 0.57 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.01 Other | | 0.1918 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146795 ave 146795 max 146795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146795 Ave neighs/atom = 1265.47 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 : 750498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750498 -3.0470125 -3.0470125 -7.3416696 0.11181616 0.17461032 -22.311435 -3.0470125 0 750500 -3.0470254 -3.0470254 -2.9871669 -4.3875139 -4.4242283 -0.14975868 -3.0470254 0 750600 -3.0472599 -3.0472599 -0.85416041 -0.53539009 -0.57277238 -1.4543187 -3.0472599 0 750700 -3.0472608 -3.0472608 -0.03056582 -0.014489137 -0.0098917955 -0.067316528 -3.0472608 0 750800 -3.0472609 -3.0472609 -0.013452005 0.0077550116 0.00471216 -0.052823187 -3.0472609 0 750900 -3.0472609 -3.0472609 0.017214932 0.02907892 0.017597212 0.0049686633 -3.0472609 0 751000 -3.0472609 -3.0472609 0.0025642682 -0.0045323775 0.0025752121 0.0096499701 -3.0472609 0 751100 -3.0472609 -3.0472609 4.6198843e-06 0.00010035515 4.1142181e-05 -0.00012763768 -3.0472609 0 751200 -3.0472609 -3.0472609 3.3400605e-06 6.5235408e-06 1.0195072e-06 2.4771335e-06 -3.0472609 0 751205 -3.0472609 -3.0472609 2.6849285e-08 3.0915036e-08 -2.8734612e-08 7.8367432e-08 -3.0472609 0 Loop time of 13.0741 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0470124794 -3.04726088631 -3.04726088631 Force two-norm initial, final = 0.0316367 4.33851e-09 Force max component initial, final = 0.0306118 1.0099e-09 Final line search alpha, max atom move = 0.5 5.0495e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.778 | 12.778 | 12.778 | 0.0 | 97.73 Neigh | 0.023183 | 0.023183 | 0.023183 | 0.0 | 0.18 Comm | 0.073911 | 0.073911 | 0.073911 | 0.0 | 0.57 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.01 Other | | 0.1982 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146986 ave 146986 max 146986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146986 Ave neighs/atom = 1267.12 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 : 751205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751205 -3.0493476 -3.0493476 -7.9012612 -0.51438399 0.42258091 -23.61198 -3.0493476 0 751300 -3.0496284 -3.0496284 0.91758851 0.232133 0.93320313 1.5874294 -3.0496284 0 751400 -3.0496325 -3.0496325 0.0042300431 -0.064616479 0.038487699 0.038818909 -3.0496325 0 751500 -3.0496326 -3.0496326 -0.011984706 -0.082735017 0.010894998 0.0358859 -3.0496326 0 751600 -3.0496327 -3.0496327 -0.00030407163 -0.0058262819 0.0036358388 0.0012782282 -3.0496327 0 751700 -3.0496327 -3.0496327 0.00044444043 0.0019751328 0.0008200287 -0.0014618402 -3.0496327 0 751800 -3.0496327 -3.0496327 -3.545503e-05 -8.1772643e-05 -4.0272317e-05 1.5679871e-05 -3.0496327 0 751900 -3.0496327 -3.0496327 4.6725178e-07 3.9998929e-07 4.7995928e-07 5.2180676e-07 -3.0496327 0 751911 -3.0496327 -3.0496327 -1.0837174e-09 8.1365503e-09 -1.4599789e-08 3.2120867e-09 -3.0496327 0 Loop time of 13.1387 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04934763466 -3.04963268404 -3.04963268404 Force two-norm initial, final = 0.0335065 3.47601e-10 Force max component initial, final = 0.032377 9.59485e-11 Final line search alpha, max atom move = 0.5 4.79743e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.849 | 12.849 | 12.849 | 0.0 | 97.80 Neigh | 0.014906 | 0.014906 | 0.014906 | 0.0 | 0.11 Comm | 0.074068 | 0.074068 | 0.074068 | 0.0 | 0.56 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.01 Other | | 0.1994 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147150 ave 147150 max 147150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147150 Ave neighs/atom = 1268.53 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 : 751911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751911 -3.0518209 -3.0518209 -8.1834023 -1.3756985 0.82870282 -24.003211 -3.0518209 0 752000 -3.05211 -3.05211 -0.2826336 -0.309657 0.73553597 -1.2737798 -3.05211 0 752100 -3.0521203 -3.0521203 -0.28751275 -0.6595535 0.10456293 -0.30754766 -3.0521203 0 752200 -3.0521212 -3.0521212 -0.037127745 -0.14051068 0.051955892 -0.022828446 -3.0521212 0 752300 -3.0521213 -3.0521213 -0.042496071 0.014524694 -0.077235583 -0.064777325 -3.0521213 0 752400 -3.0521213 -3.0521213 -0.0035559473 -0.0059039083 -0.0021996204 -0.0025643132 -3.0521213 0 752493 -3.0521213 -3.0521213 -4.9991776e-05 -0.00011762877 0.00011231176 -0.00014465832 -3.0521213 0 Loop time of 10.7224 on 1 procs for 582 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05182091282 -3.05212134923 -3.05212134923 Force two-norm initial, final = 0.0341343 3.58982e-07 Force max component initial, final = 0.0328931 1.98251e-07 Final line search alpha, max atom move = 0.5 9.91253e-08 Iterations, force evaluations = 582 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.475 | 10.475 | 10.475 | 0.0 | 97.69 Neigh | 0.024564 | 0.024564 | 0.024564 | 0.0 | 0.23 Comm | 0.061024 | 0.061024 | 0.061024 | 0.0 | 0.57 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.01 Other | | 0.1612 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147178 ave 147178 max 147178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147178 Ave neighs/atom = 1268.78 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 : 752493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752493 -3.0542786 -3.0542786 -7.9620986 -2.4336807 1.4632558 -22.915871 -3.0542786 0 752500 -3.0544663 -3.0544663 0.50215577 -1.9774243 0.35660429 3.1272873 -3.0544663 0 752600 -3.0545533 -3.0545533 -0.47093987 -0.47254835 -0.69910133 -0.24116992 -3.0545533 0 752700 -3.0545573 -3.0545573 -0.16668716 -0.069110509 -0.29577971 -0.13517127 -3.0545573 0 752800 -3.0545574 -3.0545574 -0.08149183 -0.063992168 -0.13748789 -0.042995427 -3.0545574 0 752900 -3.0545574 -3.0545574 -0.0088455593 0.10707809 0.033161818 -0.16677659 -3.0545574 0 752997 -3.0545575 -3.0545575 2.9596765e-05 9.5826282e-05 0.00013587368 -0.00014290966 -3.0545575 0 Loop time of 9.4724 on 1 procs for 504 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05427863883 -3.05455746314 -3.05455746314 Force two-norm initial, final = 0.0327721 5.89033e-07 Force max component initial, final = 0.0313837 1.95738e-07 Final line search alpha, max atom move = 1 1.95738e-07 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2426 | 9.2426 | 9.2426 | 0.0 | 97.57 Neigh | 0.032221 | 0.032221 | 0.032221 | 0.0 | 0.34 Comm | 0.054063 | 0.054063 | 0.054063 | 0.0 | 0.57 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.01 Other | | 0.1428 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 752997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752997 -3.056483 -3.056483 -7.0522459 -3.6598625 2.3537694 -19.850645 -3.056483 0 753000 -3.0565083 -3.0565083 4.7527279 5.0328434 -11.888176 21.113517 -3.0565083 0 753100 -3.0566854 -3.0566854 0.32506752 -0.64743342 0.5800541 1.0425819 -3.0566854 0 753200 -3.0566942 -3.0566942 0.27928612 0.45606009 -0.15149127 0.53328955 -3.0566942 0 753300 -3.0566956 -3.0566956 0.083961939 0.29668415 0.040581848 -0.085380183 -3.0566956 0 753400 -3.0566962 -3.0566962 -0.014506704 0.00082281003 -0.0088864263 -0.035456497 -3.0566962 0 753500 -3.0566962 -3.0566962 0.0017568496 0.0021736299 0.0059312703 -0.0028343513 -3.0566962 0 753600 -3.0566962 -3.0566962 0.00022881123 9.9067028e-05 0.00020312647 0.00038424019 -3.0566962 0 753700 -3.0566962 -3.0566962 -9.3554051e-06 -9.5595173e-06 -1.5611028e-05 -2.8956703e-06 -3.0566962 0 753703 -3.0566962 -3.0566962 -7.3241579e-09 -2.024219e-07 1.3138366e-07 4.9065767e-08 -3.0566962 0 Loop time of 13.1663 on 1 procs for 706 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 = -3.05648304134 -3.05669619539 -3.05669619539 Force two-norm initial, final = 0.0288365 6.66319e-09 Force max component initial, final = 0.0271704 1.65176e-09 Final line search alpha, max atom move = 0.5 8.25878e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.872 | 12.872 | 12.872 | 0.0 | 97.77 Neigh | 0.019197 | 0.019197 | 0.019197 | 0.0 | 0.15 Comm | 0.074389 | 0.074389 | 0.074389 | 0.0 | 0.56 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.01 Other | | 0.1994 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147326 ave 147326 max 147326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147326 Ave neighs/atom = 1270.05 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 : 753703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753703 -3.0581465 -3.0581465 -5.2555492 -4.7468004 3.5104687 -14.530316 -3.0581465 0 753800 -3.0582657 -3.0582657 -0.025810739 -0.062972845 -0.11942162 0.10496225 -3.0582657 0 753900 -3.0582662 -3.0582662 -0.035035401 -0.017954393 -0.082138008 -0.0050138014 -3.0582662 0 754000 -3.0582663 -3.0582663 -0.012058588 0.061728984 -0.068680885 -0.029223862 -3.0582663 0 754100 -3.0582663 -3.0582663 0.0010862988 0.0022800078 0.0036716332 -0.0026927448 -3.0582663 0 754146 -3.0582663 -3.0582663 0.00029497263 0.00041429985 0.00033916799 0.00013145003 -3.0582663 0 Loop time of 8.22967 on 1 procs for 443 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05814646637 -3.05826626791 -3.05826626791 Force two-norm initial, final = 0.022222 8.7916e-07 Force max component initial, final = 0.0198788 5.66653e-07 Final line search alpha, max atom move = 1 5.66653e-07 Iterations, force evaluations = 443 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0426 | 8.0426 | 8.0426 | 0.0 | 97.73 Neigh | 0.014711 | 0.014711 | 0.014711 | 0.0 | 0.18 Comm | 0.04675 | 0.04675 | 0.04675 | 0.0 | 0.57 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.01 Other | | 0.1249 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147298 ave 147298 max 147298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147298 Ave neighs/atom = 1269.81 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 : 754146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754146 -3.0590353 -3.0590353 -2.7796901 -5.507885 4.7053946 -7.5365798 -3.0590353 0 754200 -3.0590748 -3.0590748 0.27437172 0.97683834 -0.12036848 -0.033354696 -3.0590748 0 754300 -3.0590761 -3.0590761 -0.17046729 -0.33796294 -0.12954693 -0.043891992 -3.0590761 0 754400 -3.0590763 -3.0590763 0.0099658229 0.020747139 0.0078597126 0.0012906171 -3.0590763 0 754500 -3.0590763 -3.0590763 -1.2484715e-05 6.4758903e-06 -2.0603657e-05 -2.3326376e-05 -3.0590763 0 754600 -3.0590763 -3.0590763 -0.00038178302 -2.4603178e-05 1.724046e-05 -0.0011379863 -3.0590763 0 754700 -3.0590763 -3.0590763 -1.6817933e-06 0.00013288981 0.00014943121 -0.00028736641 -3.0590763 0 754800 -3.0590763 -3.0590763 3.2158348e-06 1.4644389e-05 1.3324056e-05 -1.8320941e-05 -3.0590763 0 754852 -3.0590763 -3.0590763 1.8636867e-10 5.5973431e-07 -3.0696904e-07 -2.5220617e-07 -3.0590763 0 Loop time of 13.2684 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 = -3.05903533778 -3.05907628239 -3.05907628239 Force two-norm initial, final = 0.0146926 9.69313e-09 Force max component initial, final = 0.0103073 2.32551e-09 Final line search alpha, max atom move = 0.5 1.16275e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.985 | 12.985 | 12.985 | 0.0 | 97.87 Neigh | 0.009243 | 0.009243 | 0.009243 | 0.0 | 0.07 Comm | 0.073889 | 0.073889 | 0.073889 | 0.0 | 0.56 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.01 Other | | 0.1991 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 754852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754852 -3.0591028 -3.0591028 -0.11150159 -5.7567216 5.6384119 -0.2161951 -3.0591028 0 754900 -3.059112 -3.059112 -0.14809802 -0.15899931 -0.4377799 0.15248515 -3.059112 0 755000 -3.0591125 -3.0591125 -0.071619853 -0.068026599 0.018065804 -0.16489876 -3.0591125 0 755100 -3.0591127 -3.0591127 0.048176652 0.10572741 0.04940909 -0.01060654 -3.0591127 0 755200 -3.0591128 -3.0591128 -0.038403133 -0.067415331 -0.03826094 -0.0095331263 -3.0591128 0 755300 -3.0591128 -3.0591128 -0.00033423928 -0.0034240467 -0.0022384214 0.0046597502 -3.0591128 0 755400 -3.0591128 -3.0591128 -0.00034389463 4.0843918e-05 -0.00043143194 -0.00064109587 -3.0591128 0 755500 -3.0591128 -3.0591128 2.9128012e-05 3.1563261e-05 2.9357958e-05 2.6462817e-05 -3.0591128 0 755559 -3.0591128 -3.0591128 2.6138868e-08 -2.3397166e-08 5.1924266e-08 4.9889505e-08 -3.0591128 0 Loop time of 13.0798 on 1 procs for 707 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05910282521 -3.05911277438 -3.05911277438 Force two-norm initial, final = 0.0111357 9.08644e-09 Force max component initial, final = 0.00787177 2.20103e-09 Final line search alpha, max atom move = 0.5 1.10052e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.808 | 12.808 | 12.808 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072991 | 0.072991 | 0.072991 | 0.0 | 0.56 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.01 Other | | 0.1974 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 755559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755559 -3.0585194 -3.0585194 2.121521 -5.4997296 6.0800121 5.7842803 -3.0585194 0 755600 -3.0585397 -3.0585397 -0.078885354 0.1106629 -0.16499564 -0.18232332 -3.0585397 0 755700 -3.0585406 -3.0585406 0.081406628 0.10193416 0.19665661 -0.054370886 -3.0585406 0 755800 -3.0585407 -3.0585407 0.03049962 0.0013634887 0.038454331 0.05168104 -3.0585407 0 755900 -3.0585407 -3.0585407 -4.9324976e-05 -0.0013217715 -0.00083475528 0.0020085519 -3.0585407 0 756000 -3.0585407 -3.0585407 0.00074916528 0.00035478124 0.0011987259 0.00069398871 -3.0585407 0 756100 -3.0585407 -3.0585407 -3.8889917e-05 -0.00041304413 -0.00079756542 0.0010939398 -3.0585407 0 756200 -3.0585407 -3.0585407 -2.8850386e-06 1.5744771e-06 -7.7267589e-06 -2.502834e-06 -3.0585407 0 756263 -3.0585407 -3.0585407 1.1708358e-08 1.2777095e-07 -7.9063946e-08 -1.3581925e-08 -3.0585407 0 Loop time of 13.1017 on 1 procs for 704 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05851937007 -3.05854067481 -3.05854067481 Force two-norm initial, final = 0.0139515 3.36659e-10 Force max component initial, final = 0.00831377 1.74778e-10 Final line search alpha, max atom move = 0.5 8.73891e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.825 | 12.825 | 12.825 | 0.0 | 97.89 Neigh | 0.0041711 | 0.0041711 | 0.0041711 | 0.0 | 0.03 Comm | 0.073286 | 0.073286 | 0.073286 | 0.0 | 0.56 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 756263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756263 -3.0575659 -3.0575659 3.5176139 -4.86499 5.9221972 9.4956345 -3.0575659 0 756300 -3.0576059 -3.0576059 -0.58346736 -0.83481537 -0.62567972 -0.28990699 -3.0576059 0 756400 -3.0576097 -3.0576097 0.033039516 -0.053413787 -0.040012538 0.19254487 -3.0576097 0 756500 -3.0576097 -3.0576097 -0.0034467922 0.046361819 -0.043548844 -0.013153352 -3.0576097 0 756600 -3.0576097 -3.0576097 -0.0014907116 -0.0024944721 -1.6974948e-05 -0.0019606878 -3.0576097 0 756700 -3.0576097 -3.0576097 -0.00022574457 -0.00018321019 0.00017032527 -0.00066434879 -3.0576097 0 756800 -3.0576097 -3.0576097 -3.8456779e-05 -3.5233383e-05 4.1940713e-06 -8.4331026e-05 -3.0576097 0 756900 -3.0576097 -3.0576097 -1.5181354e-05 -3.2905866e-05 1.0098415e-06 -1.3648037e-05 -3.0576097 0 756969 -3.0576097 -3.0576097 -2.7413408e-09 2.83043e-08 -1.6122172e-07 1.246934e-07 -3.0576097 0 Loop time of 13.1686 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 = -3.057565929 -3.05760973795 -3.05760973795 Force two-norm initial, final = 0.0171059 1.09398e-08 Force max component initial, final = 0.0129858 1.92766e-09 Final line search alpha, max atom move = 0.5 9.63831e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.882 | 12.882 | 12.882 | 0.0 | 97.82 Neigh | 0.010856 | 0.010856 | 0.010856 | 0.0 | 0.08 Comm | 0.074655 | 0.074655 | 0.074655 | 0.0 | 0.57 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.01 Other | | 0.2005 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147394 ave 147394 max 147394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147394 Ave neighs/atom = 1270.64 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 : 756969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756969 -3.0565 -3.0565 4.0461262 -4.0590078 5.3218991 10.875487 -3.0565 0 757000 -3.0565507 -3.0565507 -0.51197477 -1.4187204 0.14299843 -0.26020229 -3.0565507 0 757100 -3.0565545 -3.0565545 0.0017605381 0.034431414 -0.0073570662 -0.021792734 -3.0565545 0 757200 -3.0565546 -3.0565546 0.010294428 0.014937912 0.0068379853 0.009107386 -3.0565546 0 757300 -3.0565546 -3.0565546 0.0019758726 0.0037630438 -0.0053049553 0.0074695295 -3.0565546 0 757400 -3.0565546 -3.0565546 -0.00015598067 -0.0003709875 8.3915609e-05 -0.0001808701 -3.0565546 0 757500 -3.0565546 -3.0565546 1.7712889e-06 -9.5052512e-06 1.1611453e-05 3.2076646e-06 -3.0565546 0 757547 -3.0565546 -3.0565546 -6.1181442e-07 2.6772553e-07 -1.2839036e-06 -8.1926521e-07 -3.0565546 0 Loop time of 10.9645 on 1 procs for 578 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05650004447 -3.05655457868 -3.05655457868 Force two-norm initial, final = 0.0179735 2.42815e-09 Force max component initial, final = 0.0148757 1.75635e-09 Final line search alpha, max atom move = 0.5 8.78175e-10 Iterations, force evaluations = 578 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.726 | 10.726 | 10.726 | 0.0 | 97.82 Neigh | 0.010546 | 0.010546 | 0.010546 | 0.0 | 0.10 Comm | 0.06087 | 0.06087 | 0.06087 | 0.0 | 0.56 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.01 Other | | 0.1666 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147478 ave 147478 max 147478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147478 Ave neighs/atom = 1271.36 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 : 757547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757547 -3.0554976 -3.0554976 3.8812703 -3.2319639 4.4382075 10.437567 -3.0554976 0 757600 -3.055544 -3.055544 -0.031562267 -0.03647507 -0.40901686 0.35080513 -3.055544 0 757700 -3.055547 -3.055547 -0.089355122 -0.42157926 0.14707576 0.0064381276 -3.055547 0 757800 -3.0555473 -3.0555473 -0.011855185 0.062813332 -0.049822222 -0.048556663 -3.0555473 0 757900 -3.0555474 -3.0555474 -0.023801636 -0.22334108 -0.038954301 0.19089048 -3.0555474 0 758000 -3.0555474 -3.0555474 0.004814502 0.00053712632 0.0010230976 0.012883282 -3.0555474 0 758100 -3.0555474 -3.0555474 -0.00040568617 0.00041979251 0.00066133868 -0.0022981897 -3.0555474 0 758200 -3.0555474 -3.0555474 -7.3745774e-05 -0.00038506601 -0.00068050245 0.00084433113 -3.0555474 0 758251 -3.0555474 -3.0555474 -8.8487654e-06 -3.9516879e-05 4.9439636e-05 -3.6469054e-05 -3.0555474 0 Loop time of 13.114 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05549763662 -3.05554739588 -3.05554739588 Force two-norm initial, final = 0.0166361 1.51734e-07 Force max component initial, final = 0.01428 6.76501e-08 Final line search alpha, max atom move = 0.5 3.3825e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.833 | 12.833 | 12.833 | 0.0 | 97.86 Neigh | 0.0088758 | 0.0088758 | 0.0088758 | 0.0 | 0.07 Comm | 0.072994 | 0.072994 | 0.072994 | 0.0 | 0.56 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.01 Other | | 0.1981 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147594 ave 147594 max 147594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147594 Ave neighs/atom = 1272.36 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 : 758251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758251 -3.0546607 -3.0546607 3.2906697 -2.4258123 3.4501646 8.847657 -3.0546607 0 758300 -3.0546952 -3.0546952 -0.23380385 -0.68995813 -0.17169197 0.16023855 -3.0546952 0 758400 -3.0546966 -3.0546966 -0.039427299 0.092441645 -0.0046449821 -0.20607856 -3.0546966 0 758500 -3.0546967 -3.0546967 -0.012928632 0.024318444 -0.037948378 -0.025155961 -3.0546967 0 758600 -3.0546967 -3.0546967 -0.0036236485 -0.0056829976 -0.0069848443 0.0017968964 -3.0546967 0 758700 -3.0546967 -3.0546967 0.00034920589 0.001298302 0.00060636354 -0.00085704786 -3.0546967 0 758800 -3.0546967 -3.0546967 0.00049529586 0.0004456051 6.4326003e-05 0.00097595648 -3.0546967 0 758900 -3.0546967 -3.0546967 7.2327389e-05 1.4417697e-05 3.9307272e-05 0.0001632572 -3.0546967 0 759000 -3.0546967 -3.0546967 -3.7574331e-06 -2.6513248e-05 1.3826113e-05 1.414836e-06 -3.0546967 0 759100 -3.0546967 -3.0546967 -6.3423955e-06 -1.4961065e-05 -1.6008766e-06 -2.4652453e-06 -3.0546967 0 759200 -3.0546967 -3.0546967 -1.9860251e-07 -4.7050625e-07 2.1488925e-08 -1.4679021e-07 -3.0546967 0 759300 -3.0546967 -3.0546967 -2.3957101e-08 -6.4971309e-08 1.9532583e-08 -2.6432576e-08 -3.0546967 0 759334 -3.0546967 -3.0546967 1.7286271e-09 1.2780532e-08 -5.5111826e-10 -7.0435325e-09 -3.0546967 0 Loop time of 20.2873 on 1 procs for 1083 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05466067466 -3.05469667053 -3.05469667053 Force two-norm initial, final = 0.013845 2.0172e-11 Force max component initial, final = 0.0121075 1.74941e-11 Final line search alpha, max atom move = 1 1.74941e-11 Iterations, force evaluations = 1083 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.852 | 19.852 | 19.852 | 0.0 | 97.86 Neigh | 0.01095 | 0.01095 | 0.01095 | 0.0 | 0.05 Comm | 0.11372 | 0.11372 | 0.11372 | 0.0 | 0.56 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.01 Other | | 0.3087 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147578 ave 147578 max 147578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147578 Ave neighs/atom = 1272.22 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 : 759334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759334 -3.0540437 -3.0540437 2.436634 -1.6816843 2.4214317 6.5701546 -3.0540437 0 759400 -3.054064 -3.054064 0.028705386 0.038792901 0.088507307 -0.04118405 -3.054064 0 759500 -3.0540641 -3.0540641 0.030706596 -0.002842186 0.036044406 0.058917569 -3.0540641 0 759600 -3.0540641 -3.0540641 -0.00057083388 -0.0018039418 -0.0028517934 0.0029432335 -3.0540641 0 759694 -3.0540641 -3.0540641 -1.0270076e-06 2.5141196e-05 -2.8533647e-05 3.114278e-07 -3.0540641 0 Loop time of 6.69519 on 1 procs for 360 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 = -3.05404367152 -3.05406412431 -3.05406412431 Force two-norm initial, final = 0.0101866 5.56509e-08 Force max component initial, final = 0.00899259 3.90588e-08 Final line search alpha, max atom move = 0.5 1.95294e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5513 | 6.5513 | 6.5513 | 0.0 | 97.85 Neigh | 0.004158 | 0.004158 | 0.004158 | 0.0 | 0.06 Comm | 0.038099 | 0.038099 | 0.038099 | 0.0 | 0.57 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.01 Other | | 0.1012 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147490 ave 147490 max 147490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147490 Ave neighs/atom = 1271.47 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 : 759694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759694 -3.0536739 -3.0536739 1.4774643 -0.9540516 1.4151726 3.9712719 -3.0536739 0 759700 -3.0536796 -3.0536796 0.18827817 0.21501583 0.36008996 -0.010271279 -3.0536796 0 759800 -3.053682 -3.053682 -0.0037238331 0.019736242 -0.13750612 0.10659837 -3.053682 0 759900 -3.0536821 -3.0536821 -0.011930121 0.020878284 -0.0098731583 -0.04679549 -3.0536821 0 760000 -3.0536821 -3.0536821 -0.0048153167 -0.020968087 0.013272508 -0.0067503713 -3.0536821 0 760100 -3.0536822 -3.0536822 0.0081642276 0.010444793 0.0030846398 0.01096325 -3.0536822 0 760200 -3.0536822 -3.0536822 0.00019244689 -0.00016329855 0.00056264463 0.00017799458 -3.0536822 0 760300 -3.0536822 -3.0536822 -7.5593999e-07 4.3494015e-06 -3.112645e-06 -3.5045765e-06 -3.0536822 0 760400 -3.0536822 -3.0536822 4.9338405e-07 -5.2442131e-06 -2.0333726e-06 8.7577378e-06 -3.0536822 0 760500 -3.0536822 -3.0536822 -1.7058167e-06 -1.4799039e-06 -6.051269e-07 -3.0324192e-06 -3.0536822 0 760600 -3.0536822 -3.0536822 5.4821651e-08 6.2753311e-08 3.3496461e-08 6.8215181e-08 -3.0536822 0 760700 -3.0536822 -3.0536822 -4.063821e-10 -8.8774828e-10 -6.061871e-10 2.7478908e-10 -3.0536822 0 760707 -3.0536822 -3.0536822 -3.5394354e-12 -2.0442113e-10 -9.2458012e-11 2.8626084e-10 -3.0536822 0 Loop time of 18.8071 on 1 procs for 1013 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05367393547 -3.05368215498 -3.05368215498 Force two-norm initial, final = 0.00613421 7.2878e-13 Force max component initial, final = 0.00543629 3.91859e-13 Final line search alpha, max atom move = 1 3.91859e-13 Iterations, force evaluations = 1013 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.411 | 18.411 | 18.411 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10551 | 0.10551 | 0.10551 | 0.0 | 0.56 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.01 Other | | 0.2888 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147686 ave 147686 max 147686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147686 Ave neighs/atom = 1273.16 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 : 760707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760707 -3.0535638 -3.0535638 0.46210511 -0.2757421 0.43830829 1.2237492 -3.0535638 0 760800 -3.0535656 -3.0535656 0.040855937 0.031799016 0.046886013 0.043882782 -3.0535656 0 760900 -3.0535656 -3.0535656 0.00012609151 0.00021433126 -2.2001592e-05 0.00018594487 -3.0535656 0 761000 -3.0535656 -3.0535656 -1.4763226e-05 -6.7005637e-06 -2.3145456e-05 -1.4443657e-05 -3.0535656 0 761061 -3.0535656 -3.0535656 -2.2688886e-07 1.7860569e-06 -4.8468745e-06 2.3801511e-06 -3.0535656 0 Loop time of 6.6908 on 1 procs for 354 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0535638309 -3.05356562233 -3.05356562233 Force two-norm initial, final = 0.00196818 8.58289e-09 Force max component initial, final = 0.00167535 6.63567e-09 Final line search alpha, max atom move = 0.5 3.31783e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5519 | 6.5519 | 6.5519 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03712 | 0.03712 | 0.03712 | 0.0 | 0.55 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.01 Other | | 0.1012 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147690 ave 147690 max 147690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147690 Ave neighs/atom = 1273.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761061 -3.053716 -3.053716 -0.56280285 0.37029851 -0.52522519 -1.5334819 -3.053716 0 761100 -3.053718 -3.053718 0.00057618702 -0.057386294 0.05008625 0.0090286057 -3.053718 0 761200 -3.0537182 -3.0537182 0.065776895 0.079896088 0.024938902 0.092495694 -3.0537182 0 761300 -3.0537182 -3.0537182 0.029889028 0.091726309 -0.01326089 0.011201664 -3.0537182 0 761400 -3.0537182 -3.0537182 -0.00035247527 -0.00053072887 5.2724432e-05 -0.00057942138 -3.0537182 0 761436 -3.0537182 -3.0537182 1.7340622e-06 1.2948779e-06 1.9273568e-06 1.9799521e-06 -3.0537182 0 Loop time of 6.97869 on 1 procs for 375 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05371600875 -3.05371821682 -3.05371821682 Force two-norm initial, final = 0.00241843 3.32025e-08 Force max component initial, final = 0.00209944 5.5655e-09 Final line search alpha, max atom move = 0.5 2.78275e-09 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8334 | 6.8334 | 6.8334 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039455 | 0.039455 | 0.039455 | 0.0 | 0.57 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.01 Other | | 0.1053 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147670 ave 147670 max 147670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147670 Ave neighs/atom = 1273.02 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 : 761436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761436 -3.0541259 -3.0541259 -1.5087463 1.0438101 -1.4454431 -4.1246058 -3.0541259 0 761500 -3.054135 -3.054135 -0.071910123 -0.070191781 -0.10767131 -0.037867279 -3.054135 0 761600 -3.0541351 -3.0541351 0.0010263811 -0.0011794555 -0.00056645821 0.0048250571 -3.0541351 0 761700 -3.0541351 -3.0541351 -0.002148931 -0.0038487097 -0.0038224966 0.0012244133 -3.0541351 0 761789 -3.0541351 -3.0541351 -1.8518193e-06 8.1882412e-06 2.2197438e-06 -1.5963443e-05 -3.0541351 0 Loop time of 6.51621 on 1 procs for 353 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 = -3.05412587101 -3.05413506142 -3.05413506142 Force two-norm initial, final = 0.00637142 6.90437e-08 Force max component initial, final = 0.00564666 2.18546e-08 Final line search alpha, max atom move = 0.5 1.09273e-08 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3812 | 6.3812 | 6.3812 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036629 | 0.036629 | 0.036629 | 0.0 | 0.56 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.01 Other | | 0.09787 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147650 ave 147650 max 147650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147650 Ave neighs/atom = 1272.84 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 : 761789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761789 -3.0547779 -3.0547779 -2.3973469 1.6604811 -2.3626245 -6.4898973 -3.0547779 0 761800 -3.0547953 -3.0547953 0.79734372 0.72408868 1.0028639 0.66507859 -3.0547953 0 761900 -3.0547993 -3.0547993 -0.0060229961 -0.0055281908 -0.0024166385 -0.010124159 -3.0547993 0 762000 -3.0547993 -3.0547993 0.0067596569 0.0065572586 0.0066801977 0.0070415145 -3.0547993 0 762100 -3.0547993 -3.0547993 -0.0011163255 -0.0011199776 -0.0011155032 -0.0011134956 -3.0547993 0 762200 -3.0547993 -3.0547993 -5.234225e-06 -1.2693005e-05 -1.4546232e-05 1.1536561e-05 -3.0547993 0 762300 -3.0547993 -3.0547993 -2.5185583e-06 -2.9058578e-06 -2.5196346e-06 -2.1301825e-06 -3.0547993 0 762400 -3.0547993 -3.0547993 -8.3560695e-07 1.6778068e-08 -4.5839716e-07 -2.0652018e-06 -3.0547993 0 762495 -3.0547993 -3.0547993 4.7769811e-10 -9.3127777e-09 1.3642572e-08 -2.8967e-09 -3.0547993 0 Loop time of 13.2025 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 = -3.05477787606 -3.05479929326 -3.05479929326 Force two-norm initial, final = 0.0100445 1.01947e-10 Force max component initial, final = 0.00888393 2.3236e-11 Final line search alpha, max atom move = 0.5 1.1618e-11 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.923 | 12.923 | 12.923 | 0.0 | 97.88 Neigh | 0.0041687 | 0.0041687 | 0.0041687 | 0.0 | 0.03 Comm | 0.07404 | 0.07404 | 0.07404 | 0.0 | 0.56 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.01 Other | | 0.2003 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147702 ave 147702 max 147702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147702 Ave neighs/atom = 1273.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762495 -3.0556399 -3.0556399 -3.1223821 2.3327035 -3.2508162 -8.4490337 -3.0556399 0 762500 -3.0556633 -3.0556633 1.3472487 2.2100651 5.4506254 -3.6189443 -3.0556633 0 762600 -3.0556751 -3.0556751 0.071361432 0.0054368102 -0.096804037 0.30545152 -3.0556751 0 762700 -3.0556759 -3.0556759 -0.037384021 0.038694573 0.018572453 -0.16941909 -3.0556759 0 762800 -3.0556759 -3.0556759 0.0059350464 -0.0098876316 0.0037897567 0.023903014 -3.0556759 0 762900 -3.0556759 -3.0556759 0.010785619 0.00089675225 0.015518494 0.015941612 -3.0556759 0 763000 -3.0556759 -3.0556759 -0.00095576783 -0.0013999669 -0.00065811251 -0.00080922406 -3.0556759 0 763100 -3.0556759 -3.0556759 0.00068860314 0.0013907304 0.0012349373 -0.00055985822 -3.0556759 0 763200 -3.0556759 -3.0556759 2.1060606e-08 -3.4772214e-06 4.0104334e-06 -4.7003015e-07 -3.0556759 0 763216 -3.0556759 -3.0556759 -3.160749e-06 -1.2630636e-05 -9.2488327e-06 1.2397221e-05 -3.0556759 0 Loop time of 13.5735 on 1 procs for 721 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 = -3.0556398795 -3.05567589925 -3.05567589925 Force two-norm initial, final = 0.013201 3.16103e-08 Force max component initial, final = 0.011564 1.72824e-08 Final line search alpha, max atom move = 0.5 8.64119e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.286 | 13.286 | 13.286 | 0.0 | 97.88 Neigh | 0.0049901 | 0.0049901 | 0.0049901 | 0.0 | 0.04 Comm | 0.076375 | 0.076375 | 0.076375 | 0.0 | 0.56 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.01 Other | | 0.2051 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147654 ave 147654 max 147654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147654 Ave neighs/atom = 1272.88 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763216 -3.0566503 -3.0566503 -3.5878693 3.0521735 -4.1184536 -9.6973277 -3.0566503 0 763300 -3.0566967 -3.0566967 0.15518486 -0.11162347 0.20063214 0.37654592 -3.0566967 0 763400 -3.0566983 -3.0566983 0.18189346 0.33501592 0.1695083 0.041156171 -3.0566983 0 763500 -3.0566984 -3.0566984 0.0054084803 -0.01636382 0.00088749402 0.031701766 -3.0566984 0 763600 -3.0566984 -3.0566984 0.050420759 0.046117349 0.068207723 0.036937205 -3.0566984 0 763694 -3.0566984 -3.0566984 1.6945477e-05 -0.00019881283 -0.00010758461 0.00035723387 -3.0566984 0 Loop time of 8.83261 on 1 procs for 478 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05665032261 -3.05669838476 -3.05669838476 Force two-norm initial, final = 0.0154681 6.52335e-07 Force max component initial, final = 0.0132699 4.88864e-07 Final line search alpha, max atom move = 1 4.88864e-07 Iterations, force evaluations = 478 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6393 | 8.6393 | 8.6393 | 0.0 | 97.81 Neigh | 0.0092127 | 0.0092127 | 0.0092127 | 0.0 | 0.10 Comm | 0.049754 | 0.049754 | 0.049754 | 0.0 | 0.56 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.01 Other | | 0.1337 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147726 ave 147726 max 147726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147726 Ave neighs/atom = 1273.5 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 : 763694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763694 -3.0577003 -3.0577003 -3.6551808 3.7808811 -4.8708413 -9.8755821 -3.0577003 0 763700 -3.0577348 -3.0577348 -1.181687 -1.2280134 -1.1862577 -1.13079 -3.0577348 0 763800 -3.0577506 -3.0577506 0.032624701 0.060066734 0.12526085 -0.087453477 -3.0577506 0 763900 -3.0577509 -3.0577509 -0.12946669 -0.11245104 -0.14152555 -0.13442349 -3.0577509 0 764000 -3.057751 -3.057751 0.018295816 0.030126446 0.018468794 0.0062922066 -3.057751 0 764100 -3.057751 -3.057751 -0.0065879463 -0.0010118966 -0.013448202 -0.0053037401 -3.057751 0 764200 -3.057751 -3.057751 0.0013672963 -0.0013872726 0.004371904 0.0011172575 -3.057751 0 764295 -3.057751 -3.057751 -3.6317314e-05 -0.00086922686 -0.00020156022 0.00096183514 -3.057751 0 Loop time of 11.2079 on 1 procs for 601 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05770025583 -3.05775101165 -3.05775101165 Force two-norm initial, final = 0.0163821 1.82851e-06 Force max component initial, final = 0.0135108 1.31596e-06 Final line search alpha, max atom move = 1 1.31596e-06 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.96 | 10.96 | 10.96 | 0.0 | 97.79 Neigh | 0.012415 | 0.012415 | 0.012415 | 0.0 | 0.11 Comm | 0.063436 | 0.063436 | 0.063436 | 0.0 | 0.57 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.01 Other | | 0.171 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147510 ave 147510 max 147510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147510 Ave neighs/atom = 1271.64 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 : 764295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764295 -3.0586137 -3.0586137 -3.1066674 4.5802087 -5.4633045 -8.4369063 -3.0586137 0 764300 -3.0586394 -3.0586394 1.4048101 5.1834709 2.5610779 -3.5301187 -3.0586394 0 764400 -3.058652 -3.058652 -0.42518426 -0.80991718 -0.05829527 -0.40734031 -3.058652 0 764500 -3.0586526 -3.0586526 0.035600446 0.02541155 0.085741124 -0.0043513346 -3.0586526 0 764600 -3.0586526 -3.0586526 0.0016139679 0.010062309 0.024783587 -0.030003993 -3.0586526 0 764700 -3.0586526 -3.0586526 0.0084861609 0.018512026 0.032091602 -0.025145146 -3.0586526 0 764800 -3.0586526 -3.0586526 0.00014714727 0.00021183571 1.2151024e-05 0.00021745509 -3.0586526 0 764837 -3.0586526 -3.0586526 4.5332692e-06 -9.4927686e-06 9.1537245e-06 1.3938852e-05 -3.0586526 0 Loop time of 9.89557 on 1 procs for 542 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05861365993 -3.05865262549 -3.05865262549 Force two-norm initial, final = 0.0154722 2.75543e-08 Force max component initial, final = 0.0115399 1.90664e-08 Final line search alpha, max atom move = 1 1.90664e-08 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6808 | 9.6808 | 9.6808 | 0.0 | 97.83 Neigh | 0.0083404 | 0.0083404 | 0.0083404 | 0.0 | 0.08 Comm | 0.056131 | 0.056131 | 0.056131 | 0.0 | 0.57 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.01 Other | | 0.1495 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147490 ave 147490 max 147490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147490 Ave neighs/atom = 1271.47 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 : 764837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764837 -3.0591446 -3.0591446 -1.7474378 5.3050186 -5.7350571 -4.8122748 -3.0591446 0 764900 -3.0591615 -3.0591615 0.1592223 0.25559264 -0.02052828 0.24260254 -3.0591615 0 765000 -3.0591621 -3.0591621 -0.023345813 -0.08057619 0.075969986 -0.065431236 -3.0591621 0 765100 -3.0591622 -3.0591622 -0.031523512 0.030280214 -0.13525215 0.010401404 -3.0591622 0 765200 -3.0591623 -3.0591623 -0.0011499614 -0.0015759204 -0.0017857931 -8.8170901e-05 -3.0591623 0 765300 -3.0591623 -3.0591623 0.0012753086 0.00036073725 0.0029189619 0.0005462267 -3.0591623 0 765400 -3.0591623 -3.0591623 -0.00019619063 0.00031357241 -0.00082190442 -8.0239888e-05 -3.0591623 0 765500 -3.0591623 -3.0591623 -7.0767223e-05 -3.4282529e-05 0.00046378337 -0.00064180251 -3.0591623 0 765579 -3.0591623 -3.0591623 9.9684992e-05 6.3501841e-05 9.3628213e-05 0.00014192492 -3.0591623 0 Loop time of 13.7864 on 1 procs for 742 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05914457743 -3.05916225343 -3.05916225343 Force two-norm initial, final = 0.0127354 2.66636e-07 Force max component initial, final = 0.00784288 1.94094e-07 Final line search alpha, max atom move = 1 1.94094e-07 Iterations, force evaluations = 742 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.5 | 13.5 | 13.5 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076971 | 0.076971 | 0.076971 | 0.0 | 0.56 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.01 Other | | 0.2085 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 765579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765579 -3.0590229 -3.0590229 0.50778758 5.8245729 -5.596169 1.2949589 -3.0590229 0 765600 -3.0590324 -3.0590324 0.044985088 -0.27201089 -0.5739639 0.98093005 -3.0590324 0 765700 -3.0590337 -3.0590337 0.10091411 0.053695539 0.072319191 0.1767276 -3.0590337 0 765800 -3.0590341 -3.0590341 0.20902196 0.1824175 0.27769232 0.16695605 -3.0590341 0 765900 -3.0590341 -3.0590341 0.01021264 0.017307778 0.025915024 -0.012584882 -3.0590341 0 766000 -3.0590342 -3.0590342 0.00049882419 0.001663425 0.0034532781 -0.0036202306 -3.0590342 0 766100 -3.0590342 -3.0590342 0.00014412689 0.00020184808 0.00029192543 -6.1392855e-05 -3.0590342 0 766114 -3.0590342 -3.0590342 6.9199908e-05 0.00024781842 0.00019064736 -0.00023086606 -3.0590342 0 Loop time of 9.9778 on 1 procs for 535 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05902287437 -3.05903415689 -3.05903415689 Force two-norm initial, final = 0.0113193 9.46793e-07 Force max component initial, final = 0.00796447 3.38793e-07 Final line search alpha, max atom move = 1 3.38793e-07 Iterations, force evaluations = 535 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7685 | 9.7685 | 9.7685 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055718 | 0.055718 | 0.055718 | 0.0 | 0.56 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.01 Other | | 0.1527 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147242 ave 147242 max 147242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147242 Ave neighs/atom = 1269.33 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 : 766114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766114 -3.0580693 -3.0580693 3.442382 5.9230565 -4.9340562 9.3381458 -3.0580693 0 766200 -3.0581206 -3.0581206 0.19588348 0.42087988 0.56201923 -0.39524868 -3.0581206 0 766300 -3.0581217 -3.0581217 0.00067034879 0.066026919 0.10716598 -0.17118185 -3.0581217 0 766400 -3.0581219 -3.0581219 -0.059231141 -0.01675256 0.0084715225 -0.16941239 -3.0581219 0 766500 -3.0581221 -3.0581221 0.0069039181 0.078019747 -0.011925709 -0.045382284 -3.0581221 0 766600 -3.0581221 -3.0581221 -0.00072860969 -0.0039824692 -0.0060629594 0.0078595995 -3.0581221 0 766700 -3.0581221 -3.0581221 4.4512529e-05 1.1454591e-05 0.00020542437 -8.3341373e-05 -3.0581221 0 766800 -3.0581221 -3.0581221 -7.2082596e-06 -3.5515288e-05 3.3432986e-06 1.054721e-05 -3.0581221 0 766824 -3.0581221 -3.0581221 6.7578644e-08 -4.2679932e-07 1.747718e-07 4.5476345e-07 -3.0581221 0 Loop time of 13.2682 on 1 procs for 710 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 = -3.05806927801 -3.05812208697 -3.05812208697 Force two-norm initial, final = 0.0170769 2.00698e-08 Force max component initial, final = 0.0127692 4.34807e-09 Final line search alpha, max atom move = 0.5 2.17404e-09 Iterations, force evaluations = 710 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.986 | 12.986 | 12.986 | 0.0 | 97.87 Neigh | 0.005228 | 0.005228 | 0.005228 | 0.0 | 0.04 Comm | 0.075002 | 0.075002 | 0.075002 | 0.0 | 0.57 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.01 Other | | 0.2009 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766824 -3.0563168 -3.0563168 6.461533 5.4351697 -3.915894 17.865323 -3.0563168 0 766900 -3.0564641 -3.0564641 0.51335226 0.6876598 1.0854663 -0.2330693 -3.0564641 0 767000 -3.0564648 -3.0564648 -0.00011419907 0.051948587 -0.018668266 -0.033622918 -3.0564648 0 767100 -3.056465 -3.056465 -0.030783507 0.027271548 -0.053732703 -0.065889367 -3.056465 0 767200 -3.056465 -3.056465 0.00080765949 0.00036399861 -7.3459389e-05 0.0021324393 -3.056465 0 767300 -3.056465 -3.056465 0.00088555762 0.001033173 0.0011122073 0.00051129254 -3.056465 0 767400 -3.056465 -3.056465 -3.7623164e-05 -4.4592724e-05 -0.00021136565 0.00014308888 -3.056465 0 767500 -3.056465 -3.056465 -8.3898769e-05 1.6606789e-05 3.7667986e-05 -0.00030597108 -3.056465 0 767531 -3.056465 -3.056465 4.3511748e-07 3.5225211e-07 8.2973982e-07 1.2336052e-07 -3.056465 0 Loop time of 13.1232 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05631678312 -3.05646496291 -3.05646496291 Force two-norm initial, final = 0.0270707 1.9716e-08 Force max component initial, final = 0.0244342 5.9032e-09 Final line search alpha, max atom move = 0.5 2.9516e-09 Iterations, force evaluations = 707 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.838 | 12.838 | 12.838 | 0.0 | 97.83 Neigh | 0.009902 | 0.009902 | 0.009902 | 0.0 | 0.08 Comm | 0.073557 | 0.073557 | 0.073557 | 0.0 | 0.56 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.01 Other | | 0.2008 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 767531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767531 -3.0540129 -3.0540129 8.8192559 4.3635498 -2.7662718 24.86049 -3.0540129 0 767600 -3.0542653 -3.0542653 -0.48081218 -0.10998843 -0.73908131 -0.59336679 -3.0542653 0 767700 -3.054271 -3.054271 0.025659393 -0.1724152 0.18551338 0.063880001 -3.054271 0 767800 -3.0542713 -3.0542713 0.05846285 0.15419364 -0.013917398 0.035112306 -3.0542713 0 767900 -3.0542714 -3.0542714 0.024334599 0.096198442 -0.027980379 0.0047857324 -3.0542714 0 768000 -3.0542714 -3.0542714 -0.0056616927 0.0036142652 -0.0040054884 -0.016593855 -3.0542714 0 768100 -3.0542714 -3.0542714 -0.001840478 -0.0015214816 -0.00048797483 -0.0035119774 -3.0542714 0 768200 -3.0542714 -3.0542714 -0.00017696758 -0.0001908692 -0.00014660602 -0.00019342752 -3.0542714 0 768238 -3.0542714 -3.0542714 -3.6262428e-08 2.3857734e-08 -7.7663343e-08 -5.4981674e-08 -3.0542714 0 Loop time of 13.1132 on 1 procs for 707 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 = -3.05401292267 -3.05427142639 -3.05427142639 Force two-norm initial, final = 0.0360603 4.13081e-09 Force max component initial, final = 0.0340134 8.69971e-10 Final line search alpha, max atom move = 0.5 4.34985e-10 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.825 | 12.825 | 12.825 | 0.0 | 97.80 Neigh | 0.015509 | 0.015509 | 0.015509 | 0.0 | 0.12 Comm | 0.074353 | 0.074353 | 0.074353 | 0.0 | 0.57 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.01 Other | | 0.1976 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147094 ave 147094 max 147094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147094 Ave neighs/atom = 1268.05 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768238 -3.0514805 -3.0514805 10.109975 2.9914629 -1.7659924 29.104455 -3.0514805 0 768300 -3.051811 -3.051811 -0.20823388 -0.32897778 0.054141559 -0.34986541 -3.051811 0 768400 -3.0518145 -3.0518145 0.12405199 0.067664391 0.18179093 0.12270063 -3.0518145 0 768500 -3.0518147 -3.0518147 -0.093218721 -0.11604574 -0.10515354 -0.058456882 -3.0518147 0 768600 -3.0518147 -3.0518147 -0.015413133 0.034089479 -0.031729661 -0.048599217 -3.0518147 0 768700 -3.0518147 -3.0518147 -0.011306661 -0.00098340495 -0.025077156 -0.007859421 -3.0518147 0 768800 -3.0518147 -3.0518147 -1.1230722e-05 -1.0230559e-05 -2.2737935e-05 -7.236723e-07 -3.0518147 0 768900 -3.0518147 -3.0518147 -4.8690851e-08 -1.5579056e-07 -6.7866969e-08 7.7584978e-08 -3.0518147 0 769000 -3.0518147 -3.0518147 -3.7273397e-08 -7.572406e-09 1.1374346e-08 -1.1562213e-07 -3.0518147 0 769100 -3.0518147 -3.0518147 2.3065107e-11 -1.6108379e-09 2.1406234e-09 -4.6059011e-10 -3.0518147 0 769170 -3.0518147 -3.0518147 -3.2679392e-10 -4.6979743e-10 -4.7125393e-10 -3.9330419e-11 -3.0518147 0 Loop time of 17.4049 on 1 procs for 932 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0514804562 -3.05181468739 -3.05181468739 Force two-norm initial, final = 0.0416251 1.00961e-12 Force max component initial, final = 0.0398393 6.45448e-13 Final line search alpha, max atom move = 1 6.45448e-13 Iterations, force evaluations = 932 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.016 | 17.016 | 17.016 | 0.0 | 97.77 Neigh | 0.024338 | 0.024338 | 0.024338 | 0.0 | 0.14 Comm | 0.098901 | 0.098901 | 0.098901 | 0.0 | 0.57 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.01 Other | | 0.2639 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147006 ave 147006 max 147006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147006 Ave neighs/atom = 1267.29 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 : 769170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769170 -3.0489762 -3.0489762 10.393847 1.6493917 -1.0167301 30.548879 -3.0489762 0 769200 -3.0493112 -3.0493112 0.8396226 1.4668328 0.39057389 0.66146111 -3.0493112 0 769300 -3.0493308 -3.0493308 0.018644929 0.076521908 0.20777143 -0.22835855 -3.0493308 0 769400 -3.0493314 -3.0493314 0.048542073 0.17161879 0.09405606 -0.12004863 -3.0493314 0 769500 -3.0493315 -3.0493315 0.021320008 0.026017035 0.027278767 0.010664223 -3.0493315 0 769600 -3.0493315 -3.0493315 -0.008600295 -0.019084064 -0.016878003 0.010161182 -3.0493315 0 769700 -3.0493315 -3.0493315 -8.3835454e-06 -8.5817412e-05 0.00011218754 -5.1520763e-05 -3.0493315 0 769800 -3.0493315 -3.0493315 1.8319523e-06 3.8655827e-06 4.1500515e-07 1.2152691e-06 -3.0493315 0 769880 -3.0493315 -3.0493315 -4.3178825e-09 -2.5117466e-08 2.2492925e-08 -1.0329107e-08 -3.0493315 0 Loop time of 12.9628 on 1 procs for 710 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0489761551 -3.049331545 -3.049331545 Force two-norm initial, final = 0.0434555 6.17036e-10 Force max component initial, final = 0.0418406 1.32136e-10 Final line search alpha, max atom move = 0.5 6.60681e-11 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.672 | 12.672 | 12.672 | 0.0 | 97.76 Neigh | 0.020225 | 0.020225 | 0.020225 | 0.0 | 0.16 Comm | 0.073544 | 0.073544 | 0.073544 | 0.0 | 0.57 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.01 Other | | 0.196 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146922 ave 146922 max 146922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146922 Ave neighs/atom = 1266.57 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769880 -3.0466493 -3.0466493 9.9331389 0.54541085 -0.53016104 29.784167 -3.0466493 0 769900 -3.0469507 -3.0469507 1.8946263 3.2298372 2.5097727 -0.055731122 -3.0469507 0 770000 -3.0469796 -3.0469796 0.32004718 0.2969997 0.16997812 0.49316372 -3.0469796 0 770100 -3.0469806 -3.0469806 -0.14404675 -0.14603593 -0.18304326 -0.10306107 -3.0469806 0 770200 -3.046981 -3.046981 0.1161205 0.080858653 0.18059049 0.086912348 -3.046981 0 770300 -3.0469811 -3.0469811 -0.0071514672 -0.010565327 -0.0051894901 -0.0056995845 -3.0469811 0 770400 -3.0469811 -3.0469811 0.0015743951 -6.5119345e-06 0.00086733379 0.0038623633 -3.0469811 0 770500 -3.0469811 -3.0469811 5.0610192e-05 2.5603611e-05 7.7573461e-05 4.8653503e-05 -3.0469811 0 770587 -3.0469811 -3.0469811 -4.780707e-08 -1.7076944e-08 -4.078171e-08 -8.5562557e-08 -3.0469811 0 Loop time of 13.1574 on 1 procs for 707 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04664929337 -3.04698114596 -3.04698114596 Force two-norm initial, final = 0.0422814 2.85801e-09 Force max component initial, final = 0.0408184 7.60773e-10 Final line search alpha, max atom move = 0.5 3.80386e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.865 | 12.865 | 12.865 | 0.0 | 97.78 Neigh | 0.017465 | 0.017465 | 0.017465 | 0.0 | 0.13 Comm | 0.074236 | 0.074236 | 0.074236 | 0.0 | 0.56 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.01 Other | | 0.1998 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146906 ave 146906 max 146906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146906 Ave neighs/atom = 1266.43 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 : 770587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770587 -3.0445677 -3.0445677 9.0582939 -0.25335046 -0.23120346 27.659436 -3.0445677 0 770600 -3.0448079 -3.0448079 -4.1566939 -7.5926768 2.6583245 -7.5357295 -3.0448079 0 770700 -3.0448511 -3.0448511 0.21439122 1.0049901 -0.10871637 -0.25310004 -3.0448511 0 770800 -3.0448516 -3.0448516 -0.042713534 0.0022773239 -0.078053494 -0.052364431 -3.0448516 0 770900 -3.0448516 -3.0448516 -0.0023135805 -0.021783593 0.010966799 0.0038760529 -3.0448516 0 771000 -3.0448516 -3.0448516 -0.00056185842 -0.00040604772 -0.0004830423 -0.00079648523 -3.0448516 0 771008 -3.0448516 -3.0448516 5.7362981e-05 -0.0006295809 0.00057769678 0.00022397306 -3.0448516 0 Loop time of 7.74656 on 1 procs for 421 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 = -3.04456773993 -3.04485161899 -3.04485161899 Force two-norm initial, final = 0.0392384 1.25752e-06 Force max component initial, final = 0.0379299 8.63945e-07 Final line search alpha, max atom move = 1 8.63945e-07 Iterations, force evaluations = 421 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5679 | 7.5679 | 7.5679 | 0.0 | 97.69 Neigh | 0.015895 | 0.015895 | 0.015895 | 0.0 | 0.21 Comm | 0.044129 | 0.044129 | 0.044129 | 0.0 | 0.57 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.01 Other | | 0.118 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146691 ave 146691 max 146691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146691 Ave neighs/atom = 1264.58 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 : 771008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771008 -3.0427541 -3.0427541 7.9822003 -0.73688496 -0.061507854 24.744994 -3.0427541 0 771100 -3.0429766 -3.0429766 -1.0135506 -0.65670465 -0.83632045 -1.5476266 -3.0429766 0 771200 -3.0429813 -3.0429813 0.14997843 -0.11779064 0.31156918 0.25615674 -3.0429813 0 771300 -3.0429816 -3.0429816 -0.050459337 0.042653602 -0.055413048 -0.13861856 -3.0429816 0 771400 -3.0429816 -3.0429816 0.0053141092 0.0064401026 0.013505733 -0.004003508 -3.0429816 0 771500 -3.0429816 -3.0429816 0.029074503 0.029793099 0.0028525907 0.054577818 -3.0429816 0 771600 -3.0429816 -3.0429816 0.0021185759 0.0010017733 0.00052644263 0.0048275117 -3.0429816 0 771700 -3.0429816 -3.0429816 0.00010294232 9.8930285e-05 7.7275072e-05 0.00013262162 -3.0429816 0 771719 -3.0429816 -3.0429816 1.4792951e-06 2.8534855e-05 1.8852771e-05 -4.2949741e-05 -3.0429816 0 Loop time of 13.3786 on 1 procs for 711 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04275414566 -3.04298164224 -3.04298164224 Force two-norm initial, final = 0.0351053 1.23534e-07 Force max component initial, final = 0.0339532 5.89314e-08 Final line search alpha, max atom move = 0.5 2.94657e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.087 | 13.087 | 13.087 | 0.0 | 97.82 Neigh | 0.013219 | 0.013219 | 0.013219 | 0.0 | 0.10 Comm | 0.07485 | 0.07485 | 0.07485 | 0.0 | 0.56 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.01 Other | | 0.2028 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15287 ave 15287 max 15287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146566 ave 146566 max 146566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146566 Ave neighs/atom = 1263.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771719 -3.0428284 -3.0428284 0.58186633 0.12476993 -0.22541673 1.8462458 -3.0428284 0 771800 -3.0428298 -3.0428298 0.017383268 0.0021005376 0.03062206 0.019427207 -3.0428298 0 771900 -3.0428298 -3.0428298 -0.0091309139 -0.0081630266 -0.0042159669 -0.015013748 -3.0428298 0 772000 -3.0428298 -3.0428298 0.00015813549 0.00085681091 0.00043292874 -0.00081533318 -3.0428298 0 772074 -3.0428298 -3.0428298 -5.6950665e-07 7.1620117e-07 -1.3105117e-06 -1.1142095e-06 -3.0428298 0 Loop time of 6.57403 on 1 procs for 355 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04282837822 -3.04282981094 -3.04282981094 Force two-norm initial, final = 0.00264137 1.27516e-07 Force max component initial, final = 0.00253464 3.18581e-08 Final line search alpha, max atom move = 0.5 1.5929e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4372 | 6.4372 | 6.4372 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036434 | 0.036434 | 0.036434 | 0.0 | 0.55 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.01 Other | | 0.09991 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15287 ave 15287 max 15287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146510 ave 146510 max 146510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146510 Ave neighs/atom = 1263.02 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 : 772074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772074 -3.0410572 -3.0410572 6.8276061 -1.010512 -0.010490806 21.503821 -3.0410572 0 772100 -3.0412206 -3.0412206 1.2777654 -1.9599951 2.1628339 3.6304573 -3.0412206 0 772200 -3.0412301 -3.0412301 -0.091676126 -0.013620379 -0.25751906 -0.0038889413 -3.0412301 0 772300 -3.0412303 -3.0412303 0.010003267 -0.013009595 0.036449843 0.0065695536 -3.0412303 0 772400 -3.0412303 -3.0412303 -0.00033254954 -0.0013368396 -0.0033506784 0.0036898693 -3.0412303 0 772500 -3.0412303 -3.0412303 -0.00024167791 -0.00037424948 -0.00011452001 -0.00023626425 -3.0412303 0 772600 -3.0412303 -3.0412303 -5.5788369e-05 -0.00014419024 -6.4693503e-06 -1.6705518e-05 -3.0412303 0 772700 -3.0412303 -3.0412303 -1.1102705e-05 -2.3185071e-05 -9.0076127e-06 -1.1154301e-06 -3.0412303 0 772780 -3.0412303 -3.0412303 -1.2116961e-09 -1.899395e-09 1.7565654e-08 -1.9301348e-08 -3.0412303 0 Loop time of 13.2053 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04105722899 -3.04123027604 -3.04123027604 Force two-norm initial, final = 0.0305195 2.98905e-09 Force max component initial, final = 0.0295231 7.9071e-10 Final line search alpha, max atom move = 0.5 3.95355e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.919 | 12.919 | 12.919 | 0.0 | 97.83 Neigh | 0.00845 | 0.00845 | 0.00845 | 0.0 | 0.06 Comm | 0.074779 | 0.074779 | 0.074779 | 0.0 | 0.57 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.01 Other | | 0.2023 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146522 ave 146522 max 146522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146522 Ave neighs/atom = 1263.12 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 : 772780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772780 -3.0397708 -3.0397708 5.6838452 -1.0959933 0.024653474 18.122875 -3.0397708 0 772800 -3.0398795 -3.0398795 0.36367043 1.3736797 1.0972222 -1.3798906 -3.0398795 0 772900 -3.0398933 -3.0398933 0.25569591 0.6679647 0.8022816 -0.70315857 -3.0398933 0 773000 -3.0398951 -3.0398951 0.066976246 0.092381777 0.09068562 0.01786134 -3.0398951 0 773100 -3.0398952 -3.0398952 0.01114008 0.029173996 0.033133313 -0.02888707 -3.0398952 0 773200 -3.0398952 -3.0398952 -0.0058131039 -0.01533727 -0.00033035997 -0.0017716812 -3.0398952 0 773300 -3.0398952 -3.0398952 -0.0026470891 2.4045649e-05 -0.0064019931 -0.0015633198 -3.0398952 0 773400 -3.0398952 -3.0398952 -0.0010368022 0.0013175712 -0.0070847078 0.0026567301 -3.0398952 0 773500 -3.0398952 -3.0398952 -0.0093772126 -0.0068378648 -0.0017137512 -0.019580022 -3.0398952 0 773600 -3.0398952 -3.0398952 6.1984897e-05 4.051119e-05 4.5570734e-05 9.9872767e-05 -3.0398952 0 773700 -3.0398952 -3.0398952 -5.3842324e-06 -7.9552338e-06 -9.4086791e-06 1.2112156e-06 -3.0398952 0 773800 -3.0398952 -3.0398952 5.480618e-07 1.293977e-06 1.1879427e-06 -8.3773431e-07 -3.0398952 0 773837 -3.0398952 -3.0398952 -2.542836e-10 -9.3930496e-10 6.3165127e-10 -4.5519711e-10 -3.0398952 0 Loop time of 19.7164 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03977081377 -3.0398952168 -3.0398952168 Force two-norm initial, final = 0.0257351 7.43286e-11 Force max component initial, final = 0.0248933 1.70011e-11 Final line search alpha, max atom move = 0.5 8.50054e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.29 | 19.29 | 19.29 | 0.0 | 97.84 Neigh | 0.013289 | 0.013289 | 0.013289 | 0.0 | 0.07 Comm | 0.1113 | 0.1113 | 0.1113 | 0.0 | 0.56 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.01 Other | | 0.3004 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146530 ave 146530 max 146530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146530 Ave neighs/atom = 1263.19 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 : 773837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773837 -3.038728 -3.038728 4.5934526 -1.0550811 0.050193656 14.785245 -3.038728 0 773900 -3.0388099 -3.0388099 0.93930846 1.6892661 -0.24906808 1.3777274 -3.0388099 0 774000 -3.0388122 -3.0388122 -0.029630624 -0.025605084 -0.021618847 -0.041667941 -3.0388122 0 774100 -3.0388122 -3.0388122 -0.0036844201 0.011246628 -0.017364564 -0.0049353249 -3.0388122 0 774200 -3.0388122 -3.0388122 -0.0034793145 -0.0053004394 -0.010293197 0.0051556927 -3.0388122 0 774300 -3.0388122 -3.0388122 -0.00017231072 -0.00016352257 -0.00011752133 -0.00023588828 -3.0388122 0 774400 -3.0388122 -3.0388122 6.230107e-06 8.7343955e-06 1.3749755e-05 -3.7938293e-06 -3.0388122 0 774500 -3.0388122 -3.0388122 -1.836379e-07 -1.9755309e-06 -6.2239052e-07 2.0470077e-06 -3.0388122 0 774569 -3.0388122 -3.0388122 1.9553036e-07 2.6755683e-07 3.9361734e-07 -7.4583089e-08 -3.0388122 0 Loop time of 13.8937 on 1 procs for 732 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03872798441 -3.03881221674 -3.03881221674 Force two-norm initial, final = 0.0210093 6.63699e-10 Force max component initial, final = 0.0203172 5.41059e-10 Final line search alpha, max atom move = 1 5.41059e-10 Iterations, force evaluations = 732 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.588 | 13.588 | 13.588 | 0.0 | 97.80 Neigh | 0.013172 | 0.013172 | 0.013172 | 0.0 | 0.09 Comm | 0.078333 | 0.078333 | 0.078333 | 0.0 | 0.56 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.01 Other | | 0.2127 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146448 ave 146448 max 146448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146448 Ave neighs/atom = 1262.48 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 : 774569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774569 -3.0379155 -3.0379155 3.5809487 -0.89476296 0.052618716 11.58499 -3.0379155 0 774600 -3.0379637 -3.0379637 -0.62417008 -0.69146972 0.25429162 -1.4353322 -3.0379637 0 774700 -3.0379673 -3.0379673 -0.16611613 -0.1500044 0.15035453 -0.49869851 -3.0379673 0 774800 -3.037968 -3.037968 0.0097459691 0.0096195416 0.092279016 -0.07266065 -3.037968 0 774900 -3.0379681 -3.0379681 0.040447179 0.032498586 0.081515199 0.0073277524 -3.0379681 0 775000 -3.0379681 -3.0379681 0.010002356 -0.0022657801 0.01493291 0.017339939 -3.0379681 0 775100 -3.0379681 -3.0379681 -0.00056074027 0.00093044913 -0.0052029903 0.0025903204 -3.0379681 0 775200 -3.0379681 -3.0379681 -0.00027096792 -0.00046526832 -0.0001603693 -0.00018726614 -3.0379681 0 775218 -3.0379681 -3.0379681 -0.00017655635 -0.00084367585 -3.2299886e-05 0.00034630669 -3.0379681 0 Loop time of 12.0086 on 1 procs for 649 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03791553995 -3.03796812129 -3.03796812129 Force two-norm initial, final = 0.016468 1.26542e-06 Force max component initial, final = 0.0159251 1.16009e-06 Final line search alpha, max atom move = 1 1.16009e-06 Iterations, force evaluations = 649 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.747 | 11.747 | 11.747 | 0.0 | 97.82 Neigh | 0.010037 | 0.010037 | 0.010037 | 0.0 | 0.08 Comm | 0.067835 | 0.067835 | 0.067835 | 0.0 | 0.56 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.01 Other | | 0.1827 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146328 ave 146328 max 146328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146328 Ave neighs/atom = 1261.45 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 : 775218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775218 -3.0373215 -3.0373215 2.6041702 -0.69930243 0.046973801 8.4648394 -3.0373215 0 775300 -3.0373493 -3.0373493 0.33188448 0.50279884 0.36019338 0.13266122 -3.0373493 0 775400 -3.0373504 -3.0373504 0.0042285188 0.023002711 -0.11086589 0.10054873 -3.0373504 0 775500 -3.0373504 -3.0373504 0.025025117 -0.016572641 0.054447675 0.037200317 -3.0373504 0 775600 -3.0373505 -3.0373505 -0.0086323598 -0.011952781 -0.0051257099 -0.0088185889 -3.0373505 0 775700 -3.0373505 -3.0373505 -0.0023991365 -0.010511103 -0.003496912 0.0068106053 -3.0373505 0 775800 -3.0373505 -3.0373505 0.0005693131 0.00077345637 6.6327035e-05 0.00086815589 -3.0373505 0 775900 -3.0373505 -3.0373505 0.00019564474 0.00049478569 0.00018616868 -9.4020162e-05 -3.0373505 0 775929 -3.0373505 -3.0373505 2.8212229e-07 8.5151662e-05 1.2421723e-05 -9.6727018e-05 -3.0373505 0 Loop time of 13.3623 on 1 procs for 711 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0373214832 -3.03735046513 -3.03735046513 Force two-norm initial, final = 0.0120427 2.28972e-07 Force max component initial, final = 0.0116393 1.33002e-07 Final line search alpha, max atom move = 0.5 6.65009e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.072 | 13.072 | 13.072 | 0.0 | 97.83 Neigh | 0.010235 | 0.010235 | 0.010235 | 0.0 | 0.08 Comm | 0.075516 | 0.075516 | 0.075516 | 0.0 | 0.57 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.01 Other | | 0.2038 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146317 ave 146317 max 146317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146317 Ave neighs/atom = 1261.35 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 : 775929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775929 -3.0369365 -3.0369365 1.6752521 -0.4803784 0.029487917 5.4766467 -3.0369365 0 776000 -3.0369491 -3.0369491 -0.014101727 0.086871875 -0.036134305 -0.09304275 -3.0369491 0 776100 -3.0369494 -3.0369494 -0.025786046 -0.042759195 -0.026901669 -0.0076972758 -3.0369494 0 776200 -3.0369494 -3.0369494 0.0039573562 -0.0026318455 0.00028315004 0.014220764 -3.0369494 0 776285 -3.0369494 -3.0369494 2.367835e-06 -4.0858276e-07 3.4721722e-06 4.0399157e-06 -3.0369494 0 Loop time of 6.58662 on 1 procs for 356 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 = -3.0369365088 -3.03694939308 -3.03694939308 Force two-norm initial, final = 0.00780473 1.3527e-07 Force max component initial, final = 0.00753203 2.9153e-08 Final line search alpha, max atom move = 0.5 1.45765e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4457 | 6.4457 | 6.4457 | 0.0 | 97.86 Neigh | 0.0042048 | 0.0042048 | 0.0042048 | 0.0 | 0.06 Comm | 0.036813 | 0.036813 | 0.036813 | 0.0 | 0.56 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.01 Other | | 0.09942 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146277 ave 146277 max 146277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146277 Ave neighs/atom = 1261.01 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776285 -3.0367549 -3.0367549 0.78766243 -0.22697258 0.0069196729 2.5830402 -3.0367549 0 776300 -3.036758 -3.036758 0.63138811 0.042233565 0.56094481 1.290986 -3.036758 0 776400 -3.0367585 -3.0367585 -0.086814373 -0.034447373 -0.15737689 -0.068618856 -3.0367585 0 776500 -3.0367586 -3.0367586 0.020660982 0.041517029 0.024562168 -0.0040962517 -3.0367586 0 776600 -3.0367586 -3.0367586 -0.00045928417 -0.00013626136 -0.00041474108 -0.00082685005 -3.0367586 0 776700 -3.0367586 -3.0367586 -0.00022209962 -2.1047006e-05 -7.046834e-05 -0.00057478351 -3.0367586 0 776800 -3.0367586 -3.0367586 6.1564668e-05 5.7082607e-05 6.4483488e-05 6.312791e-05 -3.0367586 0 776840 -3.0367586 -3.0367586 -1.0118136e-05 -1.6967714e-05 -2.3436067e-05 1.0049371e-05 -3.0367586 0 Loop time of 10.2746 on 1 procs for 555 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03675488239 -3.03675857042 -3.03675857042 Force two-norm initial, final = 0.00371143 4.86312e-08 Force max component initial, final = 0.00355293 3.22379e-08 Final line search alpha, max atom move = 1 3.22379e-08 Iterations, force evaluations = 555 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.059 | 10.059 | 10.059 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057817 | 0.057817 | 0.057817 | 0.0 | 0.56 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.01 Other | | 0.1567 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146286 ave 146286 max 146286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146286 Ave neighs/atom = 1261.09 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 : 776840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776840 -3.0367737 -3.0367737 -0.060312051 0.035560008 -0.012307988 -0.20418817 -3.0367737 0 776900 -3.0367746 -3.0367746 0.0052466144 -0.0047141154 0.012990411 0.0074635474 -3.0367746 0 777000 -3.0367747 -3.0367747 0.0033992901 -0.0084289565 0.011084702 0.0075421252 -3.0367747 0 777094 -3.0367747 -3.0367747 -0.00084181345 -0.00083860383 -0.0009042708 -0.00078256572 -3.0367747 0 Loop time of 4.62483 on 1 procs for 254 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03677366269 -3.03677466999 -3.03677466999 Force two-norm initial, final = 0.000599304 2.03271e-06 Force max component initial, final = 0.000280876 1.24389e-06 Final line search alpha, max atom move = 1 1.24389e-06 Iterations, force evaluations = 254 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5271 | 4.5271 | 4.5271 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026376 | 0.026376 | 0.026376 | 0.0 | 0.57 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Other | | 0.07092 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146193 ave 146193 max 146193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146193 Ave neighs/atom = 1260.28 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 : 777094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777094 -3.0369935 -3.0369935 -0.9050183 0.2506751 -0.032538344 -2.9331916 -3.0369935 0 777100 -3.0369965 -3.0369965 0.27352289 0.32364828 0.21992614 0.27699425 -3.0369965 0 777200 -3.036998 -3.036998 -0.013506988 -0.010839004 -0.10807346 0.078391496 -3.036998 0 777300 -3.036998 -3.036998 -0.0029646003 0.0010294307 -0.0028604692 -0.0070627625 -3.036998 0 777400 -3.036998 -3.036998 8.0716188e-05 0.00010788228 6.1758983e-05 7.2507305e-05 -3.036998 0 777449 -3.036998 -3.036998 -9.7650717e-09 -2.3185111e-07 1.1806893e-07 8.4486966e-08 -3.036998 0 Loop time of 6.71111 on 1 procs for 355 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 = -3.03699345562 -3.03699802169 -3.03699802169 Force two-norm initial, final = 0.00419862 2.03871e-08 Force max component initial, final = 0.0040348 4.84766e-09 Final line search alpha, max atom move = 0.5 2.42383e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5721 | 6.5721 | 6.5721 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037247 | 0.037247 | 0.037247 | 0.0 | 0.56 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.00 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.01 Other | | 0.1012 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146249 ave 146249 max 146249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146249 Ave neighs/atom = 1260.77 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 : 777449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777449 -3.0374179 -3.0374179 -1.7056042 0.4951333 -0.035950464 -5.5759956 -3.0374179 0 777500 -3.037431 -3.037431 -0.56844325 -0.60554756 -0.70490669 -0.3948755 -3.037431 0 777600 -3.037432 -3.037432 0.043911979 0.094622562 0.11371757 -0.076604199 -3.037432 0 777700 -3.0374322 -3.0374322 0.012686254 -0.013499352 -0.024311357 0.075869472 -3.0374322 0 777800 -3.0374322 -3.0374322 -0.0060669592 -0.0055231699 -0.0021819428 -0.010495765 -3.0374322 0 777900 -3.0374322 -3.0374322 -0.0056510942 -0.020742021 -0.027197439 0.030986177 -3.0374322 0 778000 -3.0374322 -3.0374322 -0.0064895085 -0.0070170446 -0.012137879 -0.00031360152 -3.0374322 0 778051 -3.0374322 -3.0374322 -6.971036e-06 5.9023052e-05 2.4223496e-05 -0.00010415966 -3.0374322 0 Loop time of 10.9605 on 1 procs for 602 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03741794069 -3.03743221317 -3.03743221317 Force two-norm initial, final = 0.00794261 1.95336e-07 Force max component initial, final = 0.00766957 1.43267e-07 Final line search alpha, max atom move = 1 1.43267e-07 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.725 | 10.725 | 10.725 | 0.0 | 97.85 Neigh | 0.005816 | 0.005816 | 0.005816 | 0.0 | 0.05 Comm | 0.061898 | 0.061898 | 0.061898 | 0.0 | 0.56 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.01 Other | | 0.1666 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146288 ave 146288 max 146288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146288 Ave neighs/atom = 1261.1 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 : 778051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778051 -3.038054 -3.038054 -2.5282764 0.67255401 -0.059744812 -8.1976383 -3.038054 0 778100 -3.0380823 -3.0380823 0.33835677 0.199809 0.69938217 0.11587914 -3.0380823 0 778200 -3.0380841 -3.0380841 0.20786752 0.10062414 0.22788749 0.29509092 -3.0380841 0 778300 -3.0380842 -3.0380842 0.030204057 0.032040643 0.0088320199 0.049739509 -3.0380842 0 778400 -3.0380843 -3.0380843 0.0071140786 0.0035158569 0.0032351968 0.014591182 -3.0380843 0 778500 -3.0380843 -3.0380843 0.000767641 0.0018672147 0.0025212201 -0.0020855118 -3.0380843 0 778600 -3.0380843 -3.0380843 -0.00027922753 -0.00042383861 -0.00042688948 1.3045495e-05 -3.0380843 0 778700 -3.0380843 -3.0380843 1.6203653e-05 1.9055016e-05 1.6159474e-05 1.3396469e-05 -3.0380843 0 778757 -3.0380843 -3.0380843 1.5738405e-09 -2.0353659e-08 2.1766953e-08 3.3082273e-09 -3.0380843 0 Loop time of 13.116 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 = -3.03805401753 -3.03808427618 -3.03808427618 Force two-norm initial, final = 0.0116582 2.43569e-09 Force max component initial, final = 0.0112739 5.94196e-10 Final line search alpha, max atom move = 0.5 2.97098e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.833 | 12.833 | 12.833 | 0.0 | 97.84 Neigh | 0.005882 | 0.005882 | 0.005882 | 0.0 | 0.04 Comm | 0.074013 | 0.074013 | 0.074013 | 0.0 | 0.56 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.01 Other | | 0.2021 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146500 ave 146500 max 146500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146500 Ave neighs/atom = 1262.93 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778757 -3.0389117 -3.0389117 -3.3490521 0.80603148 -0.068197119 -10.784991 -3.0389117 0 778800 -3.0389618 -3.0389618 -0.089882283 -0.14198093 -0.49202815 0.36436224 -3.0389618 0 778900 -3.0389643 -3.0389643 0.0054363969 -0.019135549 -0.012299352 0.047744092 -3.0389643 0 779000 -3.0389644 -3.0389644 0.026935422 0.0042859335 -0.021859016 0.09837935 -3.0389644 0 779100 -3.0389644 -3.0389644 -0.014508724 -0.031582514 -0.023137856 0.011194198 -3.0389644 0 779200 -3.0389644 -3.0389644 0.0023764766 0.0019860093 0.0025914526 0.002551968 -3.0389644 0 779300 -3.0389644 -3.0389644 0.00071796303 0.00050777649 0.00097383125 0.00067228135 -3.0389644 0 779400 -3.0389644 -3.0389644 0.00024513392 0.00022337969 0.00031785122 0.00019417085 -3.0389644 0 779478 -3.0389644 -3.0389644 2.871733e-08 1.418982e-05 -3.2136897e-06 -1.0889978e-05 -3.0389644 0 Loop time of 13.2199 on 1 procs for 721 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 = -3.03891169628 -3.03896439062 -3.03896439062 Force two-norm initial, final = 0.0153244 3.21211e-08 Force max component initial, final = 0.0148289 1.95043e-08 Final line search alpha, max atom move = 0.5 9.75217e-09 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.94 | 12.94 | 12.94 | 0.0 | 97.88 Neigh | 0.004986 | 0.004986 | 0.004986 | 0.0 | 0.04 Comm | 0.074434 | 0.074434 | 0.074434 | 0.0 | 0.56 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.01 Other | | 0.1997 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146660 ave 146660 max 146660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146660 Ave neighs/atom = 1264.31 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779478 -3.0400036 -3.0400036 -4.175099 0.87856058 -0.074422845 -13.329435 -3.0400036 0 779500 -3.0400776 -3.0400776 0.24603349 2.6597573 0.52060573 -2.4422625 -3.0400776 0 779600 -3.0400852 -3.0400852 -0.29650854 -0.35446971 -0.088763591 -0.44629231 -3.0400852 0 779700 -3.0400853 -3.0400853 -0.00097556076 -0.0077753143 -0.012989793 0.017838425 -3.0400853 0 779800 -3.0400853 -3.0400853 0.047942057 0.059815067 0.042804138 0.041206967 -3.0400853 0 779900 -3.0400853 -3.0400853 0.00029522101 -0.00040814093 0.0011905494 0.00010325454 -3.0400853 0 780000 -3.0400853 -3.0400853 -0.00032930533 -0.00010340784 -0.000536989 -0.00034751914 -3.0400853 0 780100 -3.0400853 -3.0400853 0.00019834198 -9.2501525e-05 0.00041632137 0.00027120608 -3.0400853 0 780182 -3.0400853 -3.0400853 -2.4835082e-06 2.4362434e-06 -1.0175629e-05 2.8886156e-07 -3.0400853 0 Loop time of 13.2488 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04000360054 -3.04008532449 -3.04008532449 Force two-norm initial, final = 0.0189279 4.20476e-08 Force max component initial, final = 0.0183222 1.39826e-08 Final line search alpha, max atom move = 0.5 6.9913e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.971 | 12.971 | 12.971 | 0.0 | 97.90 Neigh | 0.005024 | 0.005024 | 0.005024 | 0.0 | 0.04 Comm | 0.07349 | 0.07349 | 0.07349 | 0.0 | 0.55 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.01 Other | | 0.1985 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146706 ave 146706 max 146706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146706 Ave neighs/atom = 1264.71 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780182 -3.0413429 -3.0413429 -5.0040497 0.87866439 -0.045659443 -15.845154 -3.0413429 0 780200 -3.041446 -3.041446 -0.055316593 0.083996517 -0.27165552 0.021709219 -3.041446 0 780300 -3.041459 -3.041459 0.033083218 0.20299523 -0.052562295 -0.051183281 -3.041459 0 780400 -3.0414601 -3.0414601 -0.24267728 -0.22639819 -0.22164724 -0.27998642 -3.0414601 0 780500 -3.0414603 -3.0414603 0.029227568 0.058790753 0.022968456 0.0059234961 -3.0414603 0 780600 -3.0414603 -3.0414603 0.0080785489 0.0058739181 0.014982583 0.0033791457 -3.0414603 0 780700 -3.0414603 -3.0414603 0.00026788556 0.00033094669 0.00068677293 -0.00021406294 -3.0414603 0 780800 -3.0414603 -3.0414603 1.7555129e-06 1.467703e-05 9.4085095e-06 -1.8819e-05 -3.0414603 0 780888 -3.0414603 -3.0414603 6.4306736e-10 -5.2783048e-08 5.0666643e-08 4.0456071e-09 -3.0414603 0 Loop time of 13.1664 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04134288524 -3.04146033384 -3.04146033384 Force two-norm initial, final = 0.0224863 3.51887e-10 Force max component initial, final = 0.0217724 7.92256e-11 Final line search alpha, max atom move = 0.5 3.96128e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.882 | 12.882 | 12.882 | 0.0 | 97.84 Neigh | 0.010115 | 0.010115 | 0.010115 | 0.0 | 0.08 Comm | 0.073879 | 0.073879 | 0.073879 | 0.0 | 0.56 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.01 Other | | 0.199 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146582 ave 146582 max 146582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146582 Ave neighs/atom = 1263.64 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 : 780888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780888 -3.042942 -3.042942 -5.8319207 0.77234205 -0.014936204 -18.253168 -3.042942 0 780900 -3.0430722 -3.0430722 0.09919566 -3.0227408 -3.1042025 6.4245302 -3.0430722 0 781000 -3.0431011 -3.0431011 -0.35590551 -0.25540192 -0.22663966 -0.58567497 -3.0431011 0 781100 -3.0431013 -3.0431013 -0.0015911047 0.0073478894 0.015290792 -0.027411996 -3.0431013 0 781200 -3.0431013 -3.0431013 0.0001137253 0.00022355382 0.00018182912 -6.4207037e-05 -3.0431013 0 781245 -3.0431013 -3.0431013 -1.5856605e-07 -2.0033648e-06 2.2240683e-06 -6.9640173e-07 -3.0431013 0 Loop time of 6.64739 on 1 procs for 357 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04294200033 -3.04310126488 -3.04310126488 Force two-norm initial, final = 0.0258919 5.61067e-08 Force max component initial, final = 0.0250705 1.46045e-08 Final line search alpha, max atom move = 0.5 7.30226e-09 Iterations, force evaluations = 357 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4967 | 6.4967 | 6.4967 | 0.0 | 97.73 Neigh | 0.010155 | 0.010155 | 0.010155 | 0.0 | 0.15 Comm | 0.038004 | 0.038004 | 0.038004 | 0.0 | 0.57 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.01 Other | | 0.102 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146647 ave 146647 max 146647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146647 Ave neighs/atom = 1264.2 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 : 781245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781245 -3.0448082 -3.0448082 -6.6503628 0.48830618 0.076081861 -20.515476 -3.0448082 0 781300 -3.0450036 -3.0450036 -0.094404473 1.6938033 -1.033208 -0.94380874 -3.0450036 0 781400 -3.0450128 -3.0450128 0.2640682 0.25251963 0.28302085 0.25666411 -3.0450128 0 781500 -3.0450135 -3.0450135 0.0049004178 0.13910062 0.089783176 -0.21418254 -3.0450135 0 781600 -3.0450137 -3.0450137 0.03053555 0.031991791 0.029349515 0.030265344 -3.0450137 0 781700 -3.0450137 -3.0450137 0.0067505947 -0.025529249 0.02722401 0.018557023 -3.0450137 0 781800 -3.0450137 -3.0450137 0.0032165436 0.0095165905 0.015601478 -0.015468437 -3.0450137 0 781900 -3.0450137 -3.0450137 -0.00024846445 0.0011945282 -0.0019701941 3.0272542e-05 -3.0450137 0 781983 -3.0450137 -3.0450137 -4.9318802e-05 -4.6122598e-05 -5.0671624e-05 -5.1162184e-05 -3.0450137 0 Loop time of 13.5505 on 1 procs for 738 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 = -3.04480819691 -3.04501373809 -3.04501373809 Force two-norm initial, final = 0.0290893 3.35896e-07 Force max component initial, final = 0.0281639 7.02372e-08 Final line search alpha, max atom move = 0.5 3.51186e-08 Iterations, force evaluations = 738 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.251 | 13.251 | 13.251 | 0.0 | 97.79 Neigh | 0.014167 | 0.014167 | 0.014167 | 0.0 | 0.10 Comm | 0.077951 | 0.077951 | 0.077951 | 0.0 | 0.58 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.01 Other | | 0.2068 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146803 ave 146803 max 146803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146803 Ave neighs/atom = 1265.54 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 : 781983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781983 -3.0469359 -3.0469359 -7.3923905 0.070401314 0.21866677 -22.46624 -3.0469359 0 782000 -3.0471506 -3.0471506 -0.31370487 -0.089021873 -0.22384672 -0.62824601 -3.0471506 0 782100 -3.0471879 -3.0471879 0.024156149 0.029805757 0.040159581 0.0025031092 -3.0471879 0 782200 -3.047188 -3.047188 0.0059135913 -0.023056559 0.025504313 0.01529302 -3.047188 0 782300 -3.047188 -3.047188 -0.0011672033 -0.0035129843 0.0001738132 -0.00016243863 -3.047188 0 782399 -3.047188 -3.047188 -9.1706045e-07 -0.00032569387 0.00031277036 1.0172321e-05 -3.047188 0 Loop time of 7.67948 on 1 procs for 416 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04693590599 -3.04718800111 -3.04718800111 Force two-norm initial, final = 0.0318564 7.26655e-07 Force max component initial, final = 0.0308249 4.4656e-07 Final line search alpha, max atom move = 1 4.4656e-07 Iterations, force evaluations = 416 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5052 | 7.5052 | 7.5052 | 0.0 | 97.73 Neigh | 0.013964 | 0.013964 | 0.013964 | 0.0 | 0.18 Comm | 0.043214 | 0.043214 | 0.043214 | 0.0 | 0.56 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.01 Other | | 0.1165 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147022 ave 147022 max 147022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147022 Ave neighs/atom = 1267.43 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 : 782399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782399 -3.0492934 -3.0492934 -7.9893961 -0.57096629 0.46661958 -23.863841 -3.0492934 0 782400 -3.0493054 -3.0493054 3.5360761 5.0502153 5.3773173 0.18069582 -3.0493054 0 782500 -3.0495803 -3.0495803 -0.25247313 0.044020806 0.3471871 -1.1486273 -3.0495803 0 782600 -3.0495834 -3.0495834 0.18702362 0.25754866 0.30084606 0.0026761262 -3.0495834 0 782700 -3.0495842 -3.0495842 -0.10473267 -0.21817772 -0.24080259 0.14478231 -3.0495842 0 782800 -3.0495844 -3.0495844 0.046795558 0.016906201 0.040511799 0.082968674 -3.0495844 0 782900 -3.0495844 -3.0495844 0.0039143503 0.0022572123 0.010566336 -0.0010804976 -3.0495844 0 783000 -3.0495844 -3.0495844 -0.0019571724 -0.0019687639 0.0015411793 -0.0054439325 -3.0495844 0 783100 -3.0495844 -3.0495844 -0.00060515484 -0.0011510791 -0.00042172624 -0.00024265918 -3.0495844 0 783113 -3.0495844 -3.0495844 -1.3764399e-06 2.1555997e-06 -1.9784227e-06 -4.3064966e-06 -3.0495844 0 Loop time of 13.3019 on 1 procs for 714 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 = -3.04929343339 -3.04958441638 -3.04958441638 Force two-norm initial, final = 0.0338641 1.18835e-07 Force max component initial, final = 0.032723 2.59838e-08 Final line search alpha, max atom move = 0.5 1.29919e-08 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.005 | 13.005 | 13.005 | 0.0 | 97.77 Neigh | 0.017982 | 0.017982 | 0.017982 | 0.0 | 0.14 Comm | 0.075421 | 0.075421 | 0.075421 | 0.0 | 0.57 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.01 Other | | 0.202 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147130 ave 147130 max 147130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147130 Ave neighs/atom = 1268.36 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 : 783113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783113 -3.051803 -3.051803 -8.2936305 -1.4377223 0.88722515 -24.330394 -3.051803 0 783200 -3.0521017 -3.0521017 -1.5611369 -0.85834609 -0.68653254 -3.138532 -3.0521017 0 783300 -3.0521103 -3.0521103 -0.12837622 -0.0058129157 -0.30940178 -0.069913954 -3.0521103 0 783400 -3.0521119 -3.0521119 -0.072250404 -0.26143112 -0.014206624 0.058886531 -3.0521119 0 783500 -3.0521126 -3.0521126 -0.07969026 -0.061183246 -0.13640173 -0.041485801 -3.0521126 0 783600 -3.0521126 -3.0521126 0.016051703 -0.0037957494 0.027286411 0.024664446 -3.0521126 0 783700 -3.0521126 -3.0521126 0.0038901283 0.0047448094 -0.0027283642 0.0096539397 -3.0521126 0 783800 -3.0521126 -3.0521126 -0.0011184613 -0.0012587293 -0.0011496116 -0.00094704297 -3.0521126 0 783829 -3.0521126 -3.0521126 1.6872833e-06 2.4196523e-05 5.697852e-05 -7.6113193e-05 -3.0521126 0 Loop time of 13.3016 on 1 procs for 716 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05180299256 -3.05211263898 -3.05211263898 Force two-norm initial, final = 0.0346063 4.3975e-07 Force max component initial, final = 0.0333418 1.04312e-07 Final line search alpha, max atom move = 0.5 5.21562e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.003 | 13.003 | 13.003 | 0.0 | 97.75 Neigh | 0.022744 | 0.022744 | 0.022744 | 0.0 | 0.17 Comm | 0.075358 | 0.075358 | 0.075358 | 0.0 | 0.57 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.01 Other | | 0.1999 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147190 ave 147190 max 147190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147190 Ave neighs/atom = 1268.88 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 : 783829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783829 -3.0543183 -3.0543183 -8.1433012 -2.5331752 1.5205539 -23.417282 -3.0543183 0 783900 -3.0545937 -3.0545937 0.076710787 1.2093065 -0.97818538 -0.00098873885 -3.0545937 0 784000 -3.0546075 -3.0546075 0.27926802 0.6926501 -0.18826068 0.33341464 -3.0546075 0 784100 -3.0546096 -3.0546096 0.10914905 0.30375416 -0.05693385 0.08062683 -3.0546096 0 784200 -3.0546103 -3.0546103 0.086566318 0.066462305 0.099804926 0.093431724 -3.0546103 0 784300 -3.0546103 -3.0546103 0.025932375 0.030423625 -0.00042288308 0.047796381 -3.0546103 0 784400 -3.0546103 -3.0546103 -7.1408819e-06 1.8245805e-05 -0.00019539315 0.0001557247 -3.0546103 0 784500 -3.0546103 -3.0546103 -2.9081865e-05 -2.1230732e-05 -6.5221105e-05 -7.9375794e-07 -3.0546103 0 784536 -3.0546103 -3.0546103 1.4658436e-10 1.4965877e-07 -2.0944879e-07 6.022977e-08 -3.0546103 0 Loop time of 13.3134 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05431825036 -3.05461031716 -3.05461031716 Force two-norm initial, final = 0.0334981 1.23667e-08 Force max component initial, final = 0.0320705 2.69845e-09 Final line search alpha, max atom move = 0.5 1.34923e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.012 | 13.012 | 13.012 | 0.0 | 97.73 Neigh | 0.025068 | 0.025068 | 0.025068 | 0.0 | 0.19 Comm | 0.075124 | 0.075124 | 0.075124 | 0.0 | 0.56 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.01 Other | | 0.2003 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147206 ave 147206 max 147206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147206 Ave neighs/atom = 1269.02 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 : 784536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784536 -3.056608 -3.056608 -7.3075115 -3.8013726 2.452836 -20.573998 -3.056608 0 784600 -3.0568198 -3.0568198 0.84129369 0.95550452 -0.1058132 1.6741897 -3.0568198 0 784700 -3.056835 -3.056835 -0.33018333 -0.83330935 -0.062438849 -0.094801784 -3.056835 0 784800 -3.0568371 -3.0568371 -0.13741339 -0.05801651 -0.0841172 -0.27010645 -3.0568371 0 784900 -3.0568374 -3.0568374 -0.0496798 -0.043745826 -0.048305921 -0.056987653 -3.0568374 0 785000 -3.0568375 -3.0568375 -0.081835494 -0.03758378 -0.1240307 -0.083891997 -3.0568375 0 785100 -3.0568375 -3.0568375 -0.00027051712 -0.00058382468 0.00017324088 -0.00040096755 -3.0568375 0 785200 -3.0568375 -3.0568375 -2.2331156e-05 0.00085518173 -0.00030249407 -0.00061968112 -3.0568375 0 785300 -3.0568375 -3.0568375 -2.0343981e-05 -1.7598756e-05 -6.0274099e-05 1.6840911e-05 -3.0568375 0 785400 -3.0568375 -3.0568375 -1.8565646e-06 -4.6812845e-06 6.5308126e-07 -1.5414906e-06 -3.0568375 0 785500 -3.0568375 -3.0568375 -1.2614912e-08 1.967276e-09 -1.3663164e-08 -2.6148847e-08 -3.0568375 0 785600 -3.0568375 -3.0568375 5.0736776e-11 1.5396887e-11 5.9274832e-11 7.7538607e-11 -3.0568375 0 785613 -3.0568375 -3.0568375 3.8857769e-11 1.498692e-11 1.084353e-11 9.0742858e-11 -3.0568375 0 Loop time of 20.0172 on 1 procs for 1077 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 = -3.05660799202 -3.05683748838 -3.05683748838 Force two-norm initial, final = 0.0298897 1.70338e-13 Force max component initial, final = 0.0281601 1.24217e-13 Final line search alpha, max atom move = 1 1.24217e-13 Iterations, force evaluations = 1077 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.584 | 19.584 | 19.584 | 0.0 | 97.83 Neigh | 0.019094 | 0.019094 | 0.019094 | 0.0 | 0.10 Comm | 0.11205 | 0.11205 | 0.11205 | 0.0 | 0.56 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.01 Other | | 0.3007 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147350 ave 147350 max 147350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147350 Ave neighs/atom = 1270.26 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 : 785613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785613 -3.0583845 -3.0583845 -5.5927615 -4.9302673 3.6289314 -15.476949 -3.0583845 0 785700 -3.0585176 -3.0585176 -0.75488298 -0.91262898 -0.076750333 -1.2752696 -3.0585176 0 785800 -3.0585196 -3.0585196 -0.025062958 -0.080073155 -0.029464991 0.034349272 -3.0585196 0 785900 -3.0585198 -3.0585198 0.090326595 0.096042666 0.065189233 0.10974789 -3.0585198 0 786000 -3.0585199 -3.0585199 0.0053357332 0.0052578777 0.0073859411 0.0033633808 -3.0585199 0 786094 -3.0585199 -3.0585199 9.8917867e-05 -0.00026579299 0.00052399157 3.8555019e-05 -3.0585199 0 Loop time of 9.04788 on 1 procs for 481 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 = -3.05838448102 -3.05851987322 -3.05851987322 Force two-norm initial, final = 0.0235807 1.05482e-06 Force max component initial, final = 0.0211732 7.16465e-07 Final line search alpha, max atom move = 0.5 3.58233e-07 Iterations, force evaluations = 481 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8459 | 8.8459 | 8.8459 | 0.0 | 97.77 Neigh | 0.013634 | 0.013634 | 0.013634 | 0.0 | 0.15 Comm | 0.051009 | 0.051009 | 0.051009 | 0.0 | 0.56 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.01 Other | | 0.1367 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147338 ave 147338 max 147338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147338 Ave neighs/atom = 1270.16 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 : 786094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786094 -3.0594013 -3.0594013 -3.1922013 -5.7705324 4.8598071 -8.6658788 -3.0594013 0 786100 -3.0594357 -3.0594357 -0.78161794 -1.4177513 -0.66873601 -0.25836652 -3.0594357 0 786200 -3.0594516 -3.0594516 0.011196098 -0.046319391 0.068878628 0.011029055 -3.0594516 0 786300 -3.0594519 -3.0594519 -0.00083831073 0.0028538042 -0.00088957544 -0.004479161 -3.0594519 0 786400 -3.0594519 -3.0594519 -0.0011312251 -0.0018812535 -0.0011744373 -0.00033798459 -3.0594519 0 786500 -3.0594519 -3.0594519 -5.6930951e-05 -7.3822023e-05 -3.9373014e-05 -5.7597815e-05 -3.0594519 0 786600 -3.0594519 -3.0594519 -8.3878568e-06 7.1961057e-05 -5.7469129e-05 -3.9655498e-05 -3.0594519 0 786700 -3.0594519 -3.0594519 2.2271262e-05 9.3854268e-06 3.5325851e-05 2.210251e-05 -3.0594519 0 786798 -3.0594519 -3.0594519 8.0025628e-08 1.1497059e-06 -1.3422039e-06 4.3257481e-07 -3.0594519 0 Loop time of 13.1329 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0594012697 -3.05945185965 -3.05945185965 Force two-norm initial, final = 0.0161573 2.81694e-09 Force max component initial, final = 0.0118511 1.83475e-09 Final line search alpha, max atom move = 0.5 9.17375e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.852 | 12.852 | 12.852 | 0.0 | 97.86 Neigh | 0.0088408 | 0.0088408 | 0.0088408 | 0.0 | 0.07 Comm | 0.073236 | 0.073236 | 0.073236 | 0.0 | 0.56 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.01 Other | | 0.1978 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147150 ave 147150 max 147150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147150 Ave neighs/atom = 1268.53 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 : 786798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786798 -3.0595882 -3.0595882 -0.49248671 -6.0388545 5.8639614 -1.302567 -3.0595882 0 786800 -3.0595905 -3.0595905 -0.71549638 -0.28980899 -1.1818711 -0.67480906 -3.0595905 0 786900 -3.0595995 -3.0595995 -0.016790718 0.0024719481 -0.013272267 -0.039571836 -3.0595995 0 787000 -3.0595996 -3.0595996 -0.0018200874 -0.0025791789 0.0032149687 -0.0060960521 -3.0595996 0 787100 -3.0595996 -3.0595996 -0.00031487504 -0.00074096749 -8.8523148e-05 -0.00011513448 -3.0595996 0 787181 -3.0595996 -3.0595996 -6.4237811e-06 -1.2996447e-05 -5.1810925e-06 -1.0938034e-06 -3.0595996 0 Loop time of 7.19536 on 1 procs for 383 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 = -3.05958817187 -3.05959955592 -3.05959955592 Force two-norm initial, final = 0.0117676 2.61564e-08 Force max component initial, final = 0.00825692 1.7774e-08 Final line search alpha, max atom move = 1 1.7774e-08 Iterations, force evaluations = 383 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0467 | 7.0467 | 7.0467 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039829 | 0.039829 | 0.039829 | 0.0 | 0.55 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.01 Other | | 0.1082 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 787181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787181 -3.0590958 -3.0590958 1.8197421 -5.7552499 6.3585074 4.8559688 -3.0590958 0 787200 -3.0591116 -3.0591116 1.1089247 1.4417128 1.1077338 0.77732758 -3.0591116 0 787300 -3.0591131 -3.0591131 -0.10057297 -0.10799482 0.029956868 -0.22368096 -3.0591131 0 787400 -3.0591131 -3.0591131 -0.00028740902 -0.00011947677 0.0020614715 -0.0028042218 -3.0591131 0 787500 -3.0591131 -3.0591131 0.00021012894 0.00023014806 0.00067418387 -0.00027394511 -3.0591131 0 787536 -3.0591131 -3.0591131 -3.8695942e-07 1.6128317e-06 -1.7701583e-06 -1.0035517e-06 -3.0591131 0 Loop time of 6.72603 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05909580409 -3.05911312859 -3.05911312859 Force two-norm initial, final = 0.0136601 2.51034e-08 Force max component initial, final = 0.00869372 6.11473e-09 Final line search alpha, max atom move = 0.5 3.05737e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5864 | 6.5864 | 6.5864 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037331 | 0.037331 | 0.037331 | 0.0 | 0.56 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.01 Other | | 0.1018 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147202 ave 147202 max 147202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147202 Ave neighs/atom = 1268.98 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 : 787536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787536 -3.0582009 -3.0582009 3.2956755 -5.1144558 6.2243703 8.777112 -3.0582009 0 787600 -3.0582374 -3.0582374 0.36078913 0.60050164 0.046447622 0.43541813 -3.0582374 0 787700 -3.0582392 -3.0582392 -0.083000666 -0.32118946 0.19782434 -0.12563687 -3.0582392 0 787800 -3.0582394 -3.0582394 -0.045641143 -0.045248201 -0.068046859 -0.023628368 -3.0582394 0 787900 -3.0582394 -3.0582394 -0.039285977 -0.068691273 -0.051301254 0.0021345961 -3.0582394 0 788000 -3.0582394 -3.0582394 0.0011809629 -0.00027277043 0.0029053378 0.00091032124 -3.0582394 0 788100 -3.0582394 -3.0582394 0.00059102185 -0.00020128115 0.0015139371 0.00046040961 -3.0582394 0 788200 -3.0582394 -3.0582394 8.5154325e-05 -0.00011594797 0.0003189683 5.2442647e-05 -3.0582394 0 788243 -3.0582394 -3.0582394 -3.8403076e-08 2.2289329e-07 3.2599265e-09 -3.4136245e-07 -3.0582394 0 Loop time of 13.1712 on 1 procs for 707 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05820090429 -3.05823944307 -3.05823944307 Force two-norm initial, final = 0.0166631 2.7558e-08 Force max component initial, final = 0.0120018 6.53489e-09 Final line search alpha, max atom move = 0.5 3.26744e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.889 | 12.889 | 12.889 | 0.0 | 97.86 Neigh | 0.0084231 | 0.0084231 | 0.0084231 | 0.0 | 0.06 Comm | 0.074046 | 0.074046 | 0.074046 | 0.0 | 0.56 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.01 Other | | 0.1988 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147482 ave 147482 max 147482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147482 Ave neighs/atom = 1271.4 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 : 788243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788243 -3.0571683 -3.0571683 3.9048713 -4.2550593 5.6069205 10.362753 -3.0571683 0 788300 -3.0572157 -3.0572157 0.41041604 0.2636202 0.67707532 0.2905526 -3.0572157 0 788400 -3.0572186 -3.0572186 -0.30441368 -0.39775368 -0.16924921 -0.34623815 -3.0572186 0 788500 -3.0572187 -3.0572187 -0.0263837 -0.029140013 -0.02387508 -0.026136008 -3.0572187 0 788600 -3.0572187 -3.0572187 -0.0011672429 -0.00081189469 -0.00036081614 -0.0023290178 -3.0572187 0 788700 -3.0572187 -3.0572187 -0.00054785 -0.00078596157 -0.0012194756 0.00036188712 -3.0572187 0 788800 -3.0572187 -3.0572187 -3.4338624e-05 -8.1775987e-06 2.7474454e-05 -0.00012231273 -3.0572187 0 788814 -3.0572187 -3.0572187 -1.4799891e-05 1.3329259e-05 -1.1221879e-05 -4.6507054e-05 -3.0572187 0 Loop time of 10.7032 on 1 procs for 571 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05716833156 -3.0572186783 -3.0572186783 Force two-norm initial, final = 0.0176064 9.61327e-08 Force max component initial, final = 0.0141725 6.36016e-08 Final line search alpha, max atom move = 1 6.36016e-08 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.47 | 10.47 | 10.47 | 0.0 | 97.83 Neigh | 0.01078 | 0.01078 | 0.01078 | 0.0 | 0.10 Comm | 0.060179 | 0.060179 | 0.060179 | 0.0 | 0.56 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.01 Other | | 0.161 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147502 ave 147502 max 147502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147502 Ave neighs/atom = 1271.57 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 : 788814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788814 -3.056184 -3.056184 3.808459 -3.3640092 4.6955731 10.093813 -3.056184 0 788900 -3.0562297 -3.0562297 -0.4439197 -0.54577052 -0.90564553 0.11965696 -3.0562297 0 789000 -3.056231 -3.056231 0.030176768 0.067464411 -0.040526174 0.063592066 -3.056231 0 789100 -3.0562311 -3.0562311 -0.02981317 -0.025797998 -0.065156298 0.0015147874 -3.0562311 0 789200 -3.0562311 -3.0562311 -0.0045779853 0.0086800627 -0.0047558584 -0.01765816 -3.0562311 0 789300 -3.0562311 -3.0562311 -0.001885351 0.0065853649 -0.0063667171 -0.0058747008 -3.0562311 0 789400 -3.0562311 -3.0562311 -0.00030444911 0.001204086 -0.0013774985 -0.00073993488 -3.0562311 0 789500 -3.0562311 -3.0562311 -8.0913272e-05 0.00027681526 -0.00034474765 -0.00017480743 -3.0562311 0 789520 -3.0562311 -3.0562311 -2.8973187e-07 -7.4059684e-07 -4.26718e-07 2.9811923e-07 -3.0562311 0 Loop time of 13.147 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 = -3.05618398436 -3.05623110382 -3.05623110382 Force two-norm initial, final = 0.0163878 8.40001e-08 Force max component initial, final = 0.0138077 1.77658e-08 Final line search alpha, max atom move = 0.5 8.88292e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.861 | 12.861 | 12.861 | 0.0 | 97.83 Neigh | 0.0098548 | 0.0098548 | 0.0098548 | 0.0 | 0.07 Comm | 0.073963 | 0.073963 | 0.073963 | 0.0 | 0.56 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.01 Other | | 0.2008 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147618 ave 147618 max 147618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147618 Ave neighs/atom = 1272.57 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 : 789520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789520 -3.0553575 -3.0553575 3.2414666 -2.518594 3.6448685 8.5981252 -3.0553575 0 789600 -3.0553919 -3.0553919 -0.27993168 -0.34205344 -0.22788185 -0.26985976 -3.0553919 0 789700 -3.0553919 -3.0553919 -0.00010203186 -0.007375953 0.0024919123 0.0045779451 -3.0553919 0 789800 -3.0553919 -3.0553919 0.0014260886 0.002234506 0.0003474946 0.0016962652 -3.0553919 0 789876 -3.0553919 -3.0553919 6.5905553e-10 1.8561259e-09 -2.3355012e-07 2.3367117e-07 -3.0553919 0 Loop time of 6.58493 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05535749031 -3.05539193797 -3.05539193797 Force two-norm initial, final = 0.0136524 1.23289e-08 Force max component initial, final = 0.0117643 3.32821e-09 Final line search alpha, max atom move = 0.5 1.6641e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4391 | 6.4391 | 6.4391 | 0.0 | 97.79 Neigh | 0.0088844 | 0.0088844 | 0.0088844 | 0.0 | 0.13 Comm | 0.03737 | 0.03737 | 0.03737 | 0.0 | 0.57 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.01 Other | | 0.09907 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147558 ave 147558 max 147558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147558 Ave neighs/atom = 1272.05 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 : 789876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789876 -3.0547479 -3.0547479 2.4000771 -1.7464247 2.5458807 6.4007754 -3.0547479 0 789900 -3.0547662 -3.0547662 0.11270695 0.16934004 -0.8593911 1.0281719 -3.0547662 0 790000 -3.0547675 -3.0547675 -0.0070787011 -0.013435794 -0.090052051 0.082251741 -3.0547675 0 790100 -3.0547675 -3.0547675 -0.0023019888 -0.0084924743 0.0084192053 -0.0068326973 -3.0547675 0 790200 -3.0547675 -3.0547675 0.00017510726 0.0005990225 -2.2878397e-05 -5.0822329e-05 -3.0547675 0 790231 -3.0547675 -3.0547675 1.9115142e-07 1.6772135e-06 -2.1274955e-06 1.0237362e-06 -3.0547675 0 Loop time of 6.60109 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.054747863 -3.05476749627 -3.05476749627 Force two-norm initial, final = 0.0100455 2.11065e-07 Force max component initial, final = 0.00875941 4.20186e-08 Final line search alpha, max atom move = 0.5 2.10093e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4596 | 6.4596 | 6.4596 | 0.0 | 97.86 Neigh | 0.0041859 | 0.0041859 | 0.0041859 | 0.0 | 0.06 Comm | 0.037987 | 0.037987 | 0.037987 | 0.0 | 0.58 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.01 Other | | 0.09879 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147298 ave 147298 max 147298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147298 Ave neighs/atom = 1269.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790231 -3.0543851 -3.0543851 1.4511633 -0.97133173 1.4831697 3.841652 -3.0543851 0 790300 -3.0543927 -3.0543927 -0.21035989 0.044918069 -0.21733762 -0.45866012 -3.0543927 0 790400 -3.0543929 -3.0543929 -0.0076227111 -0.00062686944 0.0073755988 -0.029616863 -3.0543929 0 790500 -3.0543929 -3.0543929 -0.04814555 -0.10604338 -0.050015193 0.011621924 -3.0543929 0 790600 -3.0543929 -3.0543929 -0.00074242715 -0.00087227474 -0.00058827368 -0.00076673303 -3.0543929 0 790700 -3.0543929 -3.0543929 0.00021135388 0.00039562128 0.00018919005 4.9250295e-05 -3.0543929 0 790800 -3.0543929 -3.0543929 6.1953409e-06 2.3599534e-05 -0.00030208751 0.000297074 -3.0543929 0 790900 -3.0543929 -3.0543929 -3.522881e-05 -1.1049578e-06 -5.0835096e-05 -5.3746377e-05 -3.0543929 0 791000 -3.0543929 -3.0543929 -5.1641582e-06 -5.5234415e-06 -4.6687173e-06 -5.3003158e-06 -3.0543929 0 791100 -3.0543929 -3.0543929 3.1616381e-07 5.2669884e-07 4.2966654e-07 -7.8739572e-09 -3.0543929 0 791200 -3.0543929 -3.0543929 1.741151e-09 -5.6447578e-11 -3.7980274e-10 5.6597032e-09 -3.0543929 0 791236 -3.0543929 -3.0543929 6.2148637e-09 4.1222704e-09 4.6269984e-09 9.8953223e-09 -3.0543929 0 Loop time of 18.7709 on 1 procs for 1005 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 = -3.05438506298 -3.05439287819 -3.05439287819 Force two-norm initial, final = 0.00600174 1.59892e-11 Force max component initial, final = 0.00525802 1.35434e-11 Final line search alpha, max atom move = 1 1.35434e-11 Iterations, force evaluations = 1005 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.38 | 18.38 | 18.38 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10451 | 0.10451 | 0.10451 | 0.0 | 0.56 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.01 Other | | 0.285 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147642 ave 147642 max 147642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147642 Ave neighs/atom = 1272.78 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 : 791236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791236 -3.0542826 -3.0542826 0.43646483 -0.2621961 0.43383547 1.1377551 -3.0542826 0 791300 -3.0542842 -3.0542842 0.17551724 0.11687112 0.25780258 0.15187802 -3.0542842 0 791400 -3.0542843 -3.0542843 0.039437266 0.032040061 0.075626347 0.010645389 -3.0542843 0 791500 -3.0542843 -3.0542843 0.013668006 0.024995268 0.021438586 -0.0054298365 -3.0542843 0 791600 -3.0542843 -3.0542843 -0.00028659291 -0.00028171592 -0.00017717633 -0.00040088648 -3.0542843 0 791700 -3.0542843 -3.0542843 2.99531e-05 -2.6206863e-05 2.8557362e-05 8.75088e-05 -3.0542843 0 791800 -3.0542843 -3.0542843 -2.1148101e-09 4.6121855e-09 5.6308136e-09 -1.6587429e-08 -3.0542843 0 791900 -3.0542843 -3.0542843 -2.1971998e-09 -1.6573886e-08 -5.1777022e-08 6.1759309e-08 -3.0542843 0 791942 -3.0542843 -3.0542843 2.6012196e-11 6.6149681e-11 -6.5375804e-11 7.7262711e-11 -3.0542843 0 Loop time of 13.2215 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 = -3.05428261099 -3.05428429442 -3.05428429442 Force two-norm initial, final = 0.00185379 2.39649e-12 Force max component initial, final = 0.00155737 5.15373e-13 Final line search alpha, max atom move = 0.5 2.57687e-13 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.945 | 12.945 | 12.945 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074106 | 0.074106 | 0.074106 | 0.0 | 0.56 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.01 Other | | 0.2016 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147574 ave 147574 max 147574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147574 Ave neighs/atom = 1272.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791942 -3.0544434 -3.0544434 -0.58674544 0.41511378 -0.58416452 -1.5911856 -3.0544434 0 792000 -3.0544455 -3.0544455 0.045159903 0.11044523 -0.032410931 0.057445409 -3.0544455 0 792100 -3.0544456 -3.0544456 -0.038066882 0.021077271 -0.039973021 -0.095304896 -3.0544456 0 792200 -3.0544456 -3.0544456 0.0068427642 -0.044828274 0.064119351 0.0012372157 -3.0544456 0 792300 -3.0544457 -3.0544457 0.0019926506 -0.0041245881 0.00064650752 0.0094560324 -3.0544457 0 792400 -3.0544457 -3.0544457 -0.00057187936 -0.004785997 -0.0025818298 0.0056521887 -3.0544457 0 792500 -3.0544457 -3.0544457 -0.0014561377 0.0011263766 -0.00096694059 -0.0045278491 -3.0544457 0 792600 -3.0544457 -3.0544457 0.00015984577 0.00040365143 0.00027402768 -0.00019814182 -3.0544457 0 792655 -3.0544457 -3.0544457 3.0324863e-05 -7.3234553e-05 -4.2308495e-05 0.00020651764 -3.0544457 0 Loop time of 13.3214 on 1 procs for 713 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 = -3.0544433613 -3.05444566168 -3.05444566168 Force two-norm initial, final = 0.0025302 5.39251e-07 Force max component initial, final = 0.00217808 2.82692e-07 Final line search alpha, max atom move = 0.5 1.41346e-07 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.044 | 13.044 | 13.044 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07405 | 0.07405 | 0.07405 | 0.0 | 0.56 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.01 Other | | 0.2019 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147502 ave 147502 max 147502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147502 Ave neighs/atom = 1271.57 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 : 792655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792655 -3.0548617 -3.0548617 -1.5465892 1.1057271 -1.5797072 -4.1657875 -3.0548617 0 792700 -3.0548708 -3.0548708 0.0079874701 0.018384443 -0.15262895 0.15820692 -3.0548708 0 792800 -3.054871 -3.054871 0.0098924025 0.016606474 0.0085615878 0.0045091455 -3.054871 0 792861 -3.054871 -3.054871 -0.00039107904 -0.00046513734 -0.00095271519 0.00024461541 -3.054871 0 Loop time of 3.77124 on 1 procs for 206 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05486165264 -3.05487102773 -3.05487102773 Force two-norm initial, final = 0.00650264 1.92729e-06 Force max component initial, final = 0.0057021 1.30396e-06 Final line search alpha, max atom move = 1 1.30396e-06 Iterations, force evaluations = 206 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6935 | 3.6935 | 3.6935 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021284 | 0.021284 | 0.021284 | 0.0 | 0.56 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Other | | 0.05616 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147562 ave 147562 max 147562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147562 Ave neighs/atom = 1272.09 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 : 792861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792861 -3.0555198 -3.0555198 -2.4205329 1.7622663 -2.5572348 -6.4666302 -3.0555198 0 792900 -3.0555403 -3.0555403 -0.2583157 -0.33610303 -0.17321422 -0.26562984 -3.0555403 0 793000 -3.0555412 -3.0555412 0.06216691 0.071146899 -0.003843917 0.11919775 -3.0555412 0 793100 -3.0555412 -3.0555412 -6.5462195e-05 0.0010397903 -0.00052822773 -0.00070794914 -3.0555412 0 793200 -3.0555412 -3.0555412 -2.7398171e-05 -3.1136108e-05 -0.00011568944 6.4631031e-05 -3.0555412 0 793217 -3.0555412 -3.0555412 5.6676206e-08 3.8183355e-07 -1.0720643e-07 -1.045985e-07 -3.0555412 0 Loop time of 6.56724 on 1 procs for 356 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05551975436 -3.05554117716 -3.05554117716 Force two-norm initial, final = 0.0101361 2.38896e-08 Force max component initial, final = 0.00885062 5.20917e-09 Final line search alpha, max atom move = 0.5 2.60459e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4249 | 6.4249 | 6.4249 | 0.0 | 97.83 Neigh | 0.0053461 | 0.0053461 | 0.0053461 | 0.0 | 0.08 Comm | 0.037189 | 0.037189 | 0.037189 | 0.0 | 0.57 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.01 Other | | 0.09927 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147626 ave 147626 max 147626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147626 Ave neighs/atom = 1272.64 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 : 793217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793217 -3.0563811 -3.0563811 -3.131666 2.4687187 -3.515649 -8.3480678 -3.0563811 0 793300 -3.0564155 -3.0564155 0.00051554766 0.4655251 -0.23977912 -0.22419934 -3.0564155 0 793400 -3.0564164 -3.0564164 0.048962061 0.00097834891 0.13393096 0.011976879 -3.0564164 0 793500 -3.0564165 -3.0564165 -0.029271385 -0.0062545424 -0.076061935 -0.0054976771 -3.0564165 0 793600 -3.0564165 -3.0564165 -0.0011894096 -0.0035936534 0.00250206 -0.0024766354 -3.0564165 0 793700 -3.0564165 -3.0564165 -0.006686747 -0.021830647 0.0024060372 -0.0006356309 -3.0564165 0 793800 -3.0564165 -3.0564165 0.00085386982 0.00083644312 0.00061253041 0.0011126359 -3.0564165 0 793900 -3.0564165 -3.0564165 -2.0239263e-06 7.3117434e-05 4.0905191e-06 -8.3279732e-05 -3.0564165 0 793927 -3.0564165 -3.0564165 2.2366674e-08 -3.6761825e-07 3.132888e-07 1.2142948e-07 -3.0564165 0 Loop time of 13.3563 on 1 procs for 710 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 = -3.05638110456 -3.05641648852 -3.05641648852 Force two-norm initial, final = 0.0132445 2.9356e-08 Force max component initial, final = 0.0114239 5.62071e-09 Final line search alpha, max atom move = 0.5 2.81036e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.074 | 13.074 | 13.074 | 0.0 | 97.88 Neigh | 0.0041599 | 0.0041599 | 0.0041599 | 0.0 | 0.03 Comm | 0.074774 | 0.074774 | 0.074774 | 0.0 | 0.56 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.01 Other | | 0.2027 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147698 ave 147698 max 147698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147698 Ave neighs/atom = 1273.26 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 : 793927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793927 -3.0573772 -3.0573772 -3.5246848 3.2493622 -4.4104924 -9.4129242 -3.0573772 0 794000 -3.057422 -3.057422 0.20670951 0.11955784 0.13483326 0.36573742 -3.057422 0 794100 -3.0574231 -3.0574231 0.022997018 -0.027055257 -0.01693762 0.11298393 -3.0574231 0 794200 -3.0574231 -3.0574231 -0.013322581 -0.027767606 -0.023422551 0.011222415 -3.0574231 0 794300 -3.0574231 -3.0574231 0.0050617729 0.011214184 -0.0028949088 0.0068660439 -3.0574231 0 794400 -3.0574231 -3.0574231 -0.004444504 -0.0011587753 -0.0071249738 -0.005049763 -3.0574231 0 794500 -3.0574231 -3.0574231 0.0012430821 0.0038790284 -0.0012946431 0.0011448609 -3.0574231 0 794600 -3.0574231 -3.0574231 -5.0763847e-05 0.0014292021 -0.0017552078 0.00017371417 -3.0574231 0 794700 -3.0574231 -3.0574231 -1.5303249e-05 -9.7024287e-05 -4.4303132e-05 9.5417671e-05 -3.0574231 0 794800 -3.0574231 -3.0574231 5.1011764e-05 2.6529345e-05 1.7560155e-05 0.00010894579 -3.0574231 0 794900 -3.0574231 -3.0574231 1.1934846e-05 1.3330659e-05 8.6362741e-06 1.3837605e-05 -3.0574231 0 795000 -3.0574231 -3.0574231 -2.7006629e-08 3.69801e-08 -9.9200367e-08 -1.8799621e-08 -3.0574231 0 795001 -3.0574231 -3.0574231 -2.7006629e-08 3.69801e-08 -9.9200367e-08 -1.8799621e-08 -3.0574231 0 Loop time of 20.0566 on 1 procs for 1074 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05737721924 -3.05742309955 -3.05742309955 Force two-norm initial, final = 0.0153419 1.82337e-10 Force max component initial, final = 0.0128786 1.35707e-10 Final line search alpha, max atom move = 0.5 6.78533e-11 Iterations, force evaluations = 1074 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.63 | 19.63 | 19.63 | 0.0 | 97.87 Neigh | 0.010056 | 0.010056 | 0.010056 | 0.0 | 0.05 Comm | 0.11229 | 0.11229 | 0.11229 | 0.0 | 0.56 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.01 Other | | 0.303 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147698 ave 147698 max 147698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147698 Ave neighs/atom = 1273.26 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 : 795001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795001 -3.058388 -3.058388 -3.5117258 4.0286501 -5.2047648 -9.3590629 -3.058388 0 795100 -3.0584329 -3.0584329 -0.12998268 0.23834493 -0.030634271 -0.59765869 -3.0584329 0 795200 -3.0584343 -3.0584343 -0.2065331 -0.1652955 -0.36026331 -0.094040473 -3.0584343 0 795300 -3.0584344 -3.0584344 0.010320366 -0.013731026 -0.016617183 0.061309306 -3.0584344 0 795400 -3.0584344 -3.0584344 0.054306235 0.004759589 0.11733963 0.040819487 -3.0584344 0 795500 -3.0584344 -3.0584344 0.0005338075 -0.00021841041 0.0013485205 0.0004713124 -3.0584344 0 795600 -3.0584344 -3.0584344 3.9978479e-06 5.4913136e-08 7.5799144e-06 4.3587162e-06 -3.0584344 0 795700 -3.0584344 -3.0584344 2.6566181e-07 2.3440291e-08 4.5547369e-07 3.1807146e-07 -3.0584344 0 795800 -3.0584344 -3.0584344 3.0352411e-07 3.8450806e-07 6.5728271e-07 -1.3121842e-07 -3.0584344 0 795900 -3.0584344 -3.0584344 1.3350031e-09 2.7027722e-09 -4.8886175e-11 1.3511231e-09 -3.0584344 0 796000 -3.0584344 -3.0584344 1.7549375e-10 6.1744872e-10 -2.2085272e-10 1.2988524e-10 -3.0584344 0 796048 -3.0584344 -3.0584344 1.3277843e-11 -1.6805768e-12 1.7676053e-11 2.3838052e-11 -3.0584344 0 Loop time of 19.509 on 1 procs for 1047 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05838799784 -3.0584344166 -3.0584344166 Force two-norm initial, final = 0.0160732 6.84428e-14 Force max component initial, final = 0.0128021 3.26095e-14 Final line search alpha, max atom move = 1 3.26095e-14 Iterations, force evaluations = 1047 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.091 | 19.091 | 19.091 | 0.0 | 97.86 Neigh | 0.010116 | 0.010116 | 0.010116 | 0.0 | 0.05 Comm | 0.10969 | 0.10969 | 0.10969 | 0.0 | 0.56 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.01 Other | | 0.2966 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147570 ave 147570 max 147570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147570 Ave neighs/atom = 1272.16 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 : 796048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796048 -3.0592242 -3.0592242 -2.8447218 4.8933358 -5.8059033 -7.621598 -3.0592242 0 796100 -3.0592551 -3.0592551 0.18183682 0.45791131 0.12716602 -0.039566852 -3.0592551 0 796200 -3.0592569 -3.0592569 -0.16834831 -0.1696873 -0.26470195 -0.070655678 -3.0592569 0 796300 -3.0592571 -3.0592571 0.078016208 -0.0030760513 0.098961373 0.1381633 -3.0592571 0 796400 -3.0592572 -3.0592572 0.0045063027 0.036273619 0.034098854 -0.056853565 -3.0592572 0 796500 -3.0592572 -3.0592572 -0.00075111025 -0.0067708324 -0.0054963655 0.010013867 -3.0592572 0 796600 -3.0592572 -3.0592572 -0.00026242005 -0.0025569742 -0.0018093976 0.0035791116 -3.0592572 0 796700 -3.0592572 -3.0592572 -1.2986258e-05 -6.2112721e-05 -7.0577126e-05 9.3731074e-05 -3.0592572 0 796754 -3.0592572 -3.0592572 -7.8029172e-09 -1.343007e-06 1.5246122e-06 -2.0501395e-07 -3.0592572 0 Loop time of 13.0888 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 = -3.05922424369 -3.05925717888 -3.05925717888 Force two-norm initial, final = 0.0150264 1.18955e-08 Force max component initial, final = 0.0104233 2.52341e-09 Final line search alpha, max atom move = 0.5 1.26171e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.807 | 12.807 | 12.807 | 0.0 | 97.84 Neigh | 0.0097141 | 0.0097141 | 0.0097141 | 0.0 | 0.07 Comm | 0.073564 | 0.073564 | 0.073564 | 0.0 | 0.56 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.01 Other | | 0.1977 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147530 ave 147530 max 147530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147530 Ave neighs/atom = 1271.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796754 -3.0596299 -3.0596299 -1.326582 5.6629037 -6.0653769 -3.5772729 -3.0596299 0 796800 -3.0596425 -3.0596425 -0.057262941 -0.0022287909 0.10101497 -0.270575 -3.0596425 0 796900 -3.0596431 -3.0596431 -0.076009991 0.061610533 -0.11235341 -0.1772871 -3.0596431 0 797000 -3.0596432 -3.0596432 -0.036043315 -0.0090649984 -0.020961235 -0.078103713 -3.0596432 0 797100 -3.0596433 -3.0596433 -0.010746805 -0.010817472 0.024393726 -0.045816669 -3.0596433 0 797200 -3.0596433 -3.0596433 -0.00046491432 0.0023565011 -0.0013330212 -0.0024182229 -3.0596433 0 797300 -3.0596433 -3.0596433 -0.0008433723 -0.00095008989 -0.0010813606 -0.00049866643 -3.0596433 0 797400 -3.0596433 -3.0596433 2.700373e-06 -0.00016746677 2.5806022e-05 0.00014976186 -3.0596433 0 797450 -3.0596433 -3.0596433 -9.567853e-05 5.0780855e-06 -7.8586037e-05 -0.00021352764 -3.0596433 0 Loop time of 13.0222 on 1 procs for 696 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05962986788 -3.05964329525 -3.05964329525 Force two-norm initial, final = 0.0124932 3.53388e-07 Force max component initial, final = 0.00829358 2.91977e-07 Final line search alpha, max atom move = 1 2.91977e-07 Iterations, force evaluations = 696 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.751 | 12.751 | 12.751 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073419 | 0.073419 | 0.073419 | 0.0 | 0.56 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.01 Other | | 0.1971 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 797450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797450 -3.0593396 -3.0593396 1.0879954 6.1897895 -5.8374523 2.911649 -3.0593396 0 797500 -3.0593543 -3.0593543 0.0017252971 -0.014566424 0.013162281 0.0065800343 -3.0593543 0 797600 -3.0593549 -3.0593549 -0.0032890727 0.027237351 0.0047985118 -0.041903081 -3.0593549 0 797700 -3.059355 -3.059355 -0.00072559088 -0.0012418081 -0.0006532042 -0.00028176033 -3.059355 0 797740 -3.059355 -3.059355 -6.3906321e-05 -0.00023338568 -0.00012311505 0.00016478177 -3.059355 0 Loop time of 5.40859 on 1 procs for 290 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 = -3.05933960284 -3.05935496932 -3.05935496932 Force two-norm initial, final = 0.0124708 6.67985e-07 Force max component initial, final = 0.00846304 3.1904e-07 Final line search alpha, max atom move = 1 3.1904e-07 Iterations, force evaluations = 290 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2951 | 5.2951 | 5.2951 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03033 | 0.03033 | 0.03033 | 0.0 | 0.56 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Other | | 0.08276 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147318 ave 147318 max 147318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147318 Ave neighs/atom = 1269.98 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 : 797740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797740 -3.0582024 -3.0582024 4.0988739 6.2402166 -5.0976831 11.154088 -3.0582024 0 797800 -3.0582669 -3.0582669 -0.56978086 -0.49323285 -0.40253748 -0.81357225 -3.0582669 0 797900 -3.0582703 -3.0582703 -0.3369992 -0.31133794 -0.34296263 -0.35669704 -3.0582703 0 798000 -3.0582713 -3.0582713 -0.16157 -0.28467694 -0.24760155 0.047568501 -3.0582713 0 798100 -3.0582721 -3.0582721 -0.0029221159 -0.01264229 -0.013225987 0.017101929 -3.0582721 0 798200 -3.0582722 -3.0582722 0.0052122277 -0.001261388 0.0022897747 0.014608296 -3.0582722 0 798300 -3.0582722 -3.0582722 0.0032427502 0.0077247511 0.0035903945 -0.0015868951 -3.0582722 0 798400 -3.0582722 -3.0582722 -0.0015755062 -0.00090055423 -0.00068012712 -0.0031458372 -3.0582722 0 798456 -3.0582722 -3.0582722 2.677116e-06 7.338975e-07 -9.1389766e-06 1.6436427e-05 -3.0582722 0 Loop time of 13.2868 on 1 procs for 716 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 = -3.05820244036 -3.05827216411 -3.05827216411 Force two-norm initial, final = 0.0194256 7.72595e-08 Force max component initial, final = 0.0152514 2.24725e-08 Final line search alpha, max atom move = 0.5 1.12363e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.997 | 12.997 | 12.997 | 0.0 | 97.82 Neigh | 0.012709 | 0.012709 | 0.012709 | 0.0 | 0.10 Comm | 0.074977 | 0.074977 | 0.074977 | 0.0 | 0.56 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147314 ave 147314 max 147314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147314 Ave neighs/atom = 1269.95 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 : 798456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798456 -3.0562919 -3.0562919 7.0800639 5.6574958 -3.9956497 19.578346 -3.0562919 0 798500 -3.0564603 -3.0564603 -0.27728472 -0.6141397 -0.30152426 0.083809811 -3.0564603 0 798600 -3.0564658 -3.0564658 -0.061867709 0.059748609 -0.43045766 0.18510592 -3.0564658 0 798700 -3.0564661 -3.0564661 -0.040497976 -0.04935871 -0.058665669 -0.01346955 -3.0564661 0 798800 -3.0564661 -3.0564661 -0.0012403803 0.008345346 -0.0047018676 -0.0073646194 -3.0564661 0 798900 -3.0564661 -3.0564661 -0.00020394307 -0.00084175634 -0.00019601663 0.00042594377 -3.0564661 0 799000 -3.0564661 -3.0564661 -0.0003189363 -0.00033501741 -5.9087925e-05 -0.00056270355 -3.0564661 0 799100 -3.0564661 -3.0564661 1.5254499e-05 8.8741352e-06 7.0144473e-05 -3.3255112e-05 -3.0564661 0 799162 -3.0564661 -3.0564661 1.0725041e-08 -1.3529206e-07 1.0513774e-07 6.232944e-08 -3.0564661 0 Loop time of 13.1013 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 = -3.05629186913 -3.05646612586 -3.05646612586 Force two-norm initial, final = 0.0294658 8.35957e-09 Force max component initial, final = 0.0267762 1.75602e-09 Final line search alpha, max atom move = 0.5 8.78008e-10 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.807 | 12.807 | 12.807 | 0.0 | 97.75 Neigh | 0.021341 | 0.021341 | 0.021341 | 0.0 | 0.16 Comm | 0.07396 | 0.07396 | 0.07396 | 0.0 | 0.56 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.01 Other | | 0.198 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147218 ave 147218 max 147218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147218 Ave neighs/atom = 1269.12 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 : 799162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799162 -3.0538808 -3.0538808 9.2953291 4.4875712 -2.8184372 26.216853 -3.0538808 0 799200 -3.0541492 -3.0541492 -2.1563234 -3.2039877 -1.3753675 -1.8896148 -3.0541492 0 799300 -3.054165 -3.054165 -0.019741687 0.077485718 0.20127382 -0.3379846 -3.054165 0 799400 -3.0541652 -3.0541652 -0.0043932391 -0.0051306296 -0.0030030673 -0.0050460205 -3.0541652 0 799500 -3.0541652 -3.0541652 1.6983585e-05 5.2307274e-05 -0.00026693805 0.00026558153 -3.0541652 0 799517 -3.0541652 -3.0541652 1.084586e-07 2.0587837e-06 -2.91454e-06 1.1811321e-06 -3.0541652 0 Loop time of 6.59709 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05388078182 -3.05416518903 -3.05416518903 Force two-norm initial, final = 0.0379831 2.76361e-07 Force max component initial, final = 0.0358691 5.38601e-08 Final line search alpha, max atom move = 0.5 2.69301e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4408 | 6.4408 | 6.4408 | 0.0 | 97.63 Neigh | 0.017576 | 0.017576 | 0.017576 | 0.0 | 0.27 Comm | 0.037987 | 0.037987 | 0.037987 | 0.0 | 0.58 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.01 Other | | 0.1002 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147042 ave 147042 max 147042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147042 Ave neighs/atom = 1267.6 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799517 -3.0512908 -3.0512908 10.41245 3.036372 -1.8101259 30.011105 -3.0512908 0 799600 -3.0516362 -3.0516362 -1.4188859 -2.0705256 -1.2591543 -0.92697779 -3.0516362 0 799700 -3.0516435 -3.0516435 0.058579369 0.19320452 0.080370359 -0.097836771 -3.0516435 0 799800 -3.0516437 -3.0516437 0.011323502 -0.07911233 0.0070580508 0.10602479 -3.0516437 0 799900 -3.0516438 -3.0516438 0.016121738 0.017231912 0.013861861 0.017271442 -3.0516438 0 800000 -3.0516438 -3.0516438 0.0016454412 0.0004569494 -0.0049365511 0.0094159251 -3.0516438 0 800100 -3.0516438 -3.0516438 -0.0024415099 -0.0032715968 -0.0040060436 -4.6889432e-05 -3.0516438 0 800200 -3.0516438 -3.0516438 -0.0011504145 0.00018962874 -0.00072290083 -0.0029179714 -3.0516438 0 800300 -3.0516438 -3.0516438 -0.0005116841 -0.00041507032 -0.0012492522 0.00012927026 -3.0516438 0 800400 -3.0516438 -3.0516438 0.00042100637 0.0010423084 -7.6747152e-05 0.00029745787 -3.0516438 0 800500 -3.0516438 -3.0516438 6.4475585e-05 0.0002991611 -0.00015361288 4.7878535e-05 -3.0516438 0 800600 -3.0516438 -3.0516438 0.00017026507 0.00032815837 4.9253858e-05 0.00013338298 -3.0516438 0 800700 -3.0516438 -3.0516438 -1.2260031e-06 1.8789099e-05 -6.0890673e-06 -1.6378041e-05 -3.0516438 0 800800 -3.0516438 -3.0516438 -1.1355246e-08 -7.1456609e-10 -2.6243883e-08 -7.1072893e-09 -3.0516438 0 800900 -3.0516438 -3.0516438 2.2165641e-09 3.6200459e-09 -2.1818643e-09 5.2115108e-09 -3.0516438 0 800937 -3.0516438 -3.0516438 -2.8067434e-11 1.7613475e-10 -7.5827217e-11 -1.8450983e-10 -3.0516438 0 Loop time of 26.3036 on 1 procs for 1420 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 = -3.05129075833 -3.05164378632 -3.05164378632 Force two-norm initial, final = 0.0429124 6.99654e-13 Force max component initial, final = 0.0410813 2.52544e-13 Final line search alpha, max atom move = 0.5 1.26272e-13 Iterations, force evaluations = 1420 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.724 | 25.724 | 25.724 | 0.0 | 97.80 Neigh | 0.027921 | 0.027921 | 0.027921 | 0.0 | 0.11 Comm | 0.14841 | 0.14841 | 0.14841 | 0.0 | 0.56 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.01 Other | | 0.4015 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147030 ave 147030 max 147030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147030 Ave neighs/atom = 1267.5 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 : 800937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800937 -3.048763 -3.048763 10.550892 1.6682579 -1.0639083 31.048325 -3.048763 0 801000 -3.0491176 -3.0491176 0.30856028 -1.4241724 0.50848993 1.8413633 -3.0491176 0 801100 -3.0491278 -3.0491278 0.73604867 0.73322538 0.94911023 0.52581039 -3.0491278 0 801200 -3.0491286 -3.0491286 -0.031033806 -0.057716213 0.099709864 -0.13509507 -3.0491286 0 801300 -3.0491287 -3.0491287 0.027600374 0.0066729574 0.037764398 0.038363767 -3.0491287 0 801400 -3.0491288 -3.0491288 -0.0033418258 -0.00022988794 0.0014159865 -0.011211576 -3.0491288 0 801500 -3.0491288 -3.0491288 0.0049378084 0.0099610615 -0.0053133373 0.010165701 -3.0491288 0 801600 -3.0491288 -3.0491288 -0.000973366 0.0011629681 -0.0015056776 -0.0025773885 -3.0491288 0 801643 -3.0491288 -3.0491288 3.5631573e-07 1.0736865e-05 -1.8836034e-05 9.1681165e-06 -3.0491288 0 Loop time of 13.1118 on 1 procs for 706 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 = -3.04876296746 -3.04912876529 -3.04912876529 Force two-norm initial, final = 0.044167 5.16434e-07 Force max component initial, final = 0.0425264 1.3654e-07 Final line search alpha, max atom move = 0.5 6.82702e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.822 | 12.822 | 12.822 | 0.0 | 97.79 Neigh | 0.015904 | 0.015904 | 0.015904 | 0.0 | 0.12 Comm | 0.074085 | 0.074085 | 0.074085 | 0.0 | 0.57 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.01 Other | | 0.199 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146946 ave 146946 max 146946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146946 Ave neighs/atom = 1266.78 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801643 -3.0464312 -3.0464312 10.006731 0.5586034 -0.57317103 30.034761 -3.0464312 0 801700 -3.0467586 -3.0467586 -1.2352352 -2.3947703 -1.3972767 0.086341334 -3.0467586 0 801800 -3.0467668 -3.0467668 -0.49148529 -0.28239306 -0.74485251 -0.44721031 -3.0467668 0 801900 -3.0467674 -3.0467674 -0.1156484 -0.11804358 -0.047706309 -0.18119533 -3.0467674 0 802000 -3.0467675 -3.0467675 -0.021733581 -0.021750399 -0.12527995 0.081829608 -3.0467675 0 802100 -3.0467675 -3.0467675 -0.0031550136 -0.014449211 0.0048474678 0.00013670286 -3.0467675 0 802200 -3.0467675 -3.0467675 -0.00068518436 -0.00082358113 -0.0011508279 -8.1144051e-05 -3.0467675 0 802257 -3.0467675 -3.0467675 4.2002248e-05 -1.5091233e-05 -4.4930474e-05 0.00018602845 -3.0467675 0 Loop time of 11.7584 on 1 procs for 614 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04643116656 -3.04676752511 -3.04676752511 Force two-norm initial, final = 0.0426364 2.63583e-07 Force max component initial, final = 0.041164 2.54947e-07 Final line search alpha, max atom move = 1 2.54947e-07 Iterations, force evaluations = 614 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.494 | 11.494 | 11.494 | 0.0 | 97.75 Neigh | 0.019684 | 0.019684 | 0.019684 | 0.0 | 0.17 Comm | 0.065957 | 0.065957 | 0.065957 | 0.0 | 0.56 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.01 Other | | 0.1777 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146886 ave 146886 max 146886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146886 Ave neighs/atom = 1266.26 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 : 802257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802257 -3.0443543 -3.0443543 9.0630961 -0.2536958 -0.28480617 27.72779 -3.0443543 0 802300 -3.0446213 -3.0446213 -1.0113863 -1.5408252 -1.8775886 0.38425499 -3.0446213 0 802400 -3.0446376 -3.0446376 0.081902337 0.54292738 0.31608829 -0.61330865 -3.0446376 0 802500 -3.0446388 -3.0446388 0.033174924 0.048763274 0.12532877 -0.074567267 -3.0446388 0 802600 -3.0446391 -3.0446391 0.026726031 0.0035873084 0.071547201 0.0050435827 -3.0446391 0 802700 -3.0446391 -3.0446391 0.015725881 -0.0054348495 0.050691988 0.0019205058 -3.0446391 0 802800 -3.0446391 -3.0446391 -0.016697684 -0.013371731 -0.018110928 -0.018610393 -3.0446391 0 802900 -3.0446391 -3.0446391 -0.00037005717 -0.0054897634 -0.00031879586 0.0046983877 -3.0446391 0 803000 -3.0446391 -3.0446391 -0.0016262065 -0.0028959413 -0.0004283423 -0.001554336 -3.0446391 0 803100 -3.0446391 -3.0446391 -5.5892396e-05 4.7781026e-07 -0.00012302834 -4.5126657e-05 -3.0446391 0 803200 -3.0446391 -3.0446391 -4.8324054e-05 -1.0034227e-05 -8.4042786e-05 -5.0895149e-05 -3.0446391 0 803300 -3.0446391 -3.0446391 -3.8607265e-07 -2.6749752e-07 -4.9050589e-07 -4.0021455e-07 -3.0446391 0 803400 -3.0446391 -3.0446391 -5.0826146e-07 -2.7425298e-07 -5.7668231e-07 -6.7384909e-07 -3.0446391 0 803471 -3.0446391 -3.0446391 3.1278258e-07 3.7432741e-08 3.0072388e-07 6.0019113e-07 -3.0446391 0 Loop time of 22.333 on 1 procs for 1214 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0443542655 -3.0446391005 -3.0446391005 Force two-norm initial, final = 0.0393353 9.44279e-10 Force max component initial, final = 0.0380258 8.23074e-10 Final line search alpha, max atom move = 1 8.23074e-10 Iterations, force evaluations = 1214 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.85 | 21.85 | 21.85 | 0.0 | 97.84 Neigh | 0.015226 | 0.015226 | 0.015226 | 0.0 | 0.07 Comm | 0.12539 | 0.12539 | 0.12539 | 0.0 | 0.56 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.01 Other | | 0.3407 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146619 ave 146619 max 146619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146619 Ave neighs/atom = 1263.96 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 : 803471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803471 -3.0425497 -3.0425497 7.9618111 -0.73459364 -0.10497953 24.725006 -3.0425497 0 803500 -3.0427631 -3.0427631 0.067081838 0.13172254 0.22838741 -0.15886443 -3.0427631 0 803600 -3.0427763 -3.0427763 0.017062554 -0.25844126 0.19079085 0.11883807 -3.0427763 0 803700 -3.0427764 -3.0427764 0.10975811 -0.036123807 0.14041047 0.22498767 -3.0427764 0 803800 -3.0427765 -3.0427765 -0.0044353089 0.0067399292 -0.055564953 0.035519097 -3.0427765 0 803900 -3.0427765 -3.0427765 -0.0013047281 0.000755873 -0.001336949 -0.0033331081 -3.0427765 0 804000 -3.0427765 -3.0427765 2.9434951e-05 3.1082305e-05 -0.00019096935 0.0002481919 -3.0427765 0 804100 -3.0427765 -3.0427765 7.6935235e-06 2.9798072e-05 0.00010871653 -0.00011543403 -3.0427765 0 804177 -3.0427765 -3.0427765 -1.4556056e-08 3.2348477e-06 -3.7231682e-06 4.4465233e-07 -3.0427765 0 Loop time of 13.0639 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 = -3.04254968619 -3.04277648081 -3.04277648081 Force two-norm initial, final = 0.0350759 3.95236e-08 Force max component initial, final = 0.0339278 1.24987e-08 Final line search alpha, max atom move = 0.5 6.24935e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.777 | 12.777 | 12.777 | 0.0 | 97.80 Neigh | 0.013813 | 0.013813 | 0.013813 | 0.0 | 0.11 Comm | 0.073901 | 0.073901 | 0.073901 | 0.0 | 0.57 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.01 Other | | 0.1985 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15287 ave 15287 max 15287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146522 ave 146522 max 146522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146522 Ave neighs/atom = 1263.12 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 : 804177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804177 -3.0427004 -3.0427004 0.30139525 0.066233082 -0.097111461 0.93506414 -3.0427004 0 804200 -3.0427007 -3.0427007 -0.0089910577 0.041021322 -0.03684171 -0.031152785 -3.0427007 0 804300 -3.0427008 -3.0427008 -0.0039773695 -0.016143229 -0.0036909415 0.0079020618 -3.0427008 0 804400 -3.0427008 -3.0427008 0.0010444426 0.0016245233 0.0019323255 -0.00042352099 -3.0427008 0 804500 -3.0427008 -3.0427008 -0.00019736711 -0.0001108608 -0.0003435812 -0.00013765934 -3.0427008 0 804530 -3.0427008 -3.0427008 7.3573914e-06 -5.5449987e-05 5.0959896e-05 2.6562266e-05 -3.0427008 0 Loop time of 6.60468 on 1 procs for 353 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 = -3.04270042709 -3.04270078645 -3.04270078645 Force two-norm initial, final = 0.00133409 1.27967e-07 Force max component initial, final = 0.00128379 7.61314e-08 Final line search alpha, max atom move = 0.5 3.80657e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4652 | 6.4652 | 6.4652 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037326 | 0.037326 | 0.037326 | 0.0 | 0.57 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.01 Other | | 0.1015 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15533 ave 15533 max 15533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146474 ave 146474 max 146474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146474 Ave neighs/atom = 1262.71 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 : 804530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804530 -3.040939 -3.040939 6.7849707 -1.0096314 -0.039787815 21.404331 -3.040939 0 804600 -3.0411071 -3.0411071 -0.096380927 -0.42082202 1.3207369 -1.1890577 -3.0411071 0 804700 -3.0411104 -3.0411104 0.03030269 -0.12370428 0.12395791 0.090654447 -3.0411104 0 804800 -3.0411105 -3.0411105 0.012940342 -0.030298605 0.0065061636 0.062613467 -3.0411105 0 804900 -3.0411105 -3.0411105 0.0075299152 0.0094744247 0.014188308 -0.0010729873 -3.0411105 0 805000 -3.0411105 -3.0411105 0.0016127977 0.00048743013 -0.00023590456 0.0045868677 -3.0411105 0 805100 -3.0411105 -3.0411105 -1.0678889e-06 -1.6221898e-06 -2.7832778e-06 1.2018008e-06 -3.0411105 0 805200 -3.0411105 -3.0411105 -2.947119e-06 -2.5601147e-06 -2.9519485e-06 -3.3292938e-06 -3.0411105 0 805236 -3.0411105 -3.0411105 -4.1691286e-09 -6.0818984e-09 -3.1877999e-09 -3.2376875e-09 -3.0411105 0 Loop time of 13.0336 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 = -3.04093899876 -3.04111051798 -3.04111051798 Force two-norm initial, final = 0.0303789 2.28187e-10 Force max component initial, final = 0.0293877 4.62834e-11 Final line search alpha, max atom move = 0.5 2.31417e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.747 | 12.747 | 12.747 | 0.0 | 97.80 Neigh | 0.0094829 | 0.0094829 | 0.0094829 | 0.0 | 0.07 Comm | 0.075249 | 0.075249 | 0.075249 | 0.0 | 0.58 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.01 Other | | 0.2012 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146458 ave 146458 max 146458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146458 Ave neighs/atom = 1262.57 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 : 805236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805236 -3.0396618 -3.0396618 5.6539763 -1.0838538 0.014780901 18.031002 -3.0396618 0 805300 -3.0397788 -3.0397788 -0.49252828 0.20865206 -0.65519774 -1.0310392 -3.0397788 0 805400 -3.039784 -3.039784 -0.52123843 -0.58462446 -0.49363009 -0.48546074 -3.039784 0 805500 -3.0397848 -3.0397848 -0.071798825 -0.15360598 -0.089758765 0.027968266 -3.0397848 0 805600 -3.0397848 -3.0397848 -0.0016431831 0.086508517 -0.041791016 -0.049647051 -3.0397848 0 805700 -3.0397849 -3.0397849 0.00011571749 0.026983345 0.0091003557 -0.035736548 -3.0397849 0 805800 -3.0397849 -3.0397849 0.0022956296 0.0042007173 -0.00067249188 0.0033586633 -3.0397849 0 805900 -3.0397849 -3.0397849 0.0010331263 0.0011777551 0.00078908208 0.0011325417 -3.0397849 0 806000 -3.0397849 -3.0397849 -0.00020073625 0.00072029317 0.0010638283 -0.0023863302 -3.0397849 0 806093 -3.0397849 -3.0397849 1.8296583e-06 -1.623523e-05 -7.0342095e-06 2.8758415e-05 -3.0397849 0 Loop time of 15.9817 on 1 procs for 857 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 = -3.03966180131 -3.03978486219 -3.03978486219 Force two-norm initial, final = 0.025603 5.06169e-08 Force max component initial, final = 0.024768 3.95036e-08 Final line search alpha, max atom move = 1 3.95036e-08 Iterations, force evaluations = 857 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.622 | 15.622 | 15.622 | 0.0 | 97.75 Neigh | 0.01829 | 0.01829 | 0.01829 | 0.0 | 0.11 Comm | 0.092527 | 0.092527 | 0.092527 | 0.0 | 0.58 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.01 Other | | 0.2477 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146546 ave 146546 max 146546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146546 Ave neighs/atom = 1263.33 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 : 806093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806093 -3.0386278 -3.0386278 4.5512994 -1.0493612 0.027039727 14.67622 -3.0386278 0 806100 -3.0386839 -3.0386839 -0.086613197 -0.36672083 -0.30884743 0.41572867 -3.0386839 0 806200 -3.0387108 -3.0387108 0.0043733866 0.032243212 -0.015005411 -0.0041176417 -3.0387108 0 806300 -3.0387109 -3.0387109 0.002629637 8.1785438e-05 0.0045189824 0.0032881433 -3.0387109 0 806400 -3.0387109 -3.0387109 -1.4320159e-05 -6.1235057e-05 3.9074371e-05 -2.0799792e-05 -3.0387109 0 806405 -3.0387109 -3.0387109 1.2312467e-05 4.3528893e-05 6.3655189e-05 -7.024668e-05 -3.0387109 0 Loop time of 5.85007 on 1 procs for 312 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03862781498 -3.03871087444 -3.03871087444 Force two-norm initial, final = 0.0208547 1.91089e-07 Force max component initial, final = 0.0201681 9.65337e-08 Final line search alpha, max atom move = 1 9.65337e-08 Iterations, force evaluations = 312 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7107 | 5.7107 | 5.7107 | 0.0 | 97.62 Neigh | 0.014499 | 0.014499 | 0.014499 | 0.0 | 0.25 Comm | 0.034032 | 0.034032 | 0.034032 | 0.0 | 0.58 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.01 Other | | 0.09033 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146476 ave 146476 max 146476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146476 Ave neighs/atom = 1262.72 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 : 806405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806405 -3.0378236 -3.0378236 3.5440507 -0.88262014 0.036960911 11.477811 -3.0378236 0 806500 -3.0378752 -3.0378752 0.0098435619 -0.010089188 0.051175981 -0.011556107 -3.0378752 0 806600 -3.0378753 -3.0378753 -0.059639367 -0.097629056 -0.013091977 -0.068197067 -3.0378753 0 806700 -3.0378753 -3.0378753 -0.0001630264 -0.010887199 0.019329795 -0.0089316751 -3.0378753 0 806800 -3.0378753 -3.0378753 -8.875789e-06 4.9923601e-05 -1.8158748e-05 -5.839222e-05 -3.0378753 0 806830 -3.0378753 -3.0378753 -8.1678993e-06 4.19301e-05 -1.6005988e-05 -5.042781e-05 -3.0378753 0 Loop time of 7.7317 on 1 procs for 425 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 = -3.03782363003 -3.03787530682 -3.03787530682 Force two-norm initial, final = 0.0163155 5.05584e-07 Force max component initial, final = 0.0157783 1.09262e-07 Final line search alpha, max atom move = 0.5 5.46311e-08 Iterations, force evaluations = 425 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5577 | 7.5577 | 7.5577 | 0.0 | 97.75 Neigh | 0.0092411 | 0.0092411 | 0.0092411 | 0.0 | 0.12 Comm | 0.044892 | 0.044892 | 0.044892 | 0.0 | 0.58 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.01 Other | | 0.1192 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146284 ave 146284 max 146284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146284 Ave neighs/atom = 1261.07 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 : 806830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806830 -3.0372372 -3.0372372 2.5660377 -0.69205761 0.030770196 8.3594007 -3.0372372 0 806900 -3.037264 -3.037264 0.040036454 -0.23478015 0.41177914 -0.056889636 -3.037264 0 807000 -3.0372654 -3.0372654 0.09443604 0.22779669 -0.081709456 0.13722089 -3.0372654 0 807100 -3.0372654 -3.0372654 -0.012274077 -0.058784567 0.026202629 -0.0042402921 -3.0372654 0 807200 -3.0372655 -3.0372655 -0.00018896 -0.00067122805 0.00066615039 -0.00056180234 -3.0372655 0 807300 -3.0372655 -3.0372655 -0.0014748377 -0.0013856641 -0.0013530501 -0.0016857988 -3.0372655 0 807400 -3.0372655 -3.0372655 -0.00016510727 -1.5040854e-05 -0.00035602252 -0.00012425843 -3.0372655 0 807500 -3.0372655 -3.0372655 6.5029357e-06 2.7608898e-05 -2.0914275e-05 1.2814184e-05 -3.0372655 0 807600 -3.0372655 -3.0372655 -2.9778305e-07 -1.3509281e-07 6.5908947e-07 -1.4173458e-06 -3.0372655 0 807700 -3.0372655 -3.0372655 -5.1359119e-07 -4.0137834e-07 1.9916675e-06 -3.1310627e-06 -3.0372655 0 807800 -3.0372655 -3.0372655 -4.0388737e-09 -3.7497973e-09 1.7567812e-08 -2.5934636e-08 -3.0372655 0 807900 -3.0372655 -3.0372655 -1.1366324e-08 -2.3920142e-08 -2.2477147e-08 1.2298316e-08 -3.0372655 0 807916 -3.0372655 -3.0372655 -1.4202852e-08 -1.1083692e-08 -1.2659095e-08 -1.8865769e-08 -3.0372655 0 Loop time of 19.9121 on 1 procs for 1086 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 = -3.03723715516 -3.03726547186 -3.03726547186 Force two-norm initial, final = 0.0118935 3.53025e-11 Force max component initial, final = 0.0114947 2.59416e-11 Final line search alpha, max atom move = 1 2.59416e-11 Iterations, force evaluations = 1086 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.477 | 19.477 | 19.477 | 0.0 | 97.82 Neigh | 0.0085614 | 0.0085614 | 0.0085614 | 0.0 | 0.04 Comm | 0.11482 | 0.11482 | 0.11482 | 0.0 | 0.58 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.01 Other | | 0.3101 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146317 ave 146317 max 146317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146317 Ave neighs/atom = 1261.35 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 : 807916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807916 -3.0368592 -3.0368592 1.6392378 -0.48184662 0.022453696 5.3771064 -3.0368592 0 808000 -3.0368714 -3.0368714 -0.0086895026 0.14481948 -0.023918316 -0.14696967 -3.0368714 0 808100 -3.0368716 -3.0368716 -0.02387691 0.03451123 -0.038244488 -0.067897471 -3.0368716 0 808200 -3.0368716 -3.0368716 -0.013209431 0.0035112978 -0.017344899 -0.025794693 -3.0368716 0 808300 -3.0368716 -3.0368716 0.00014401475 0.00014094768 0.00019031855 0.00010077801 -3.0368716 0 808400 -3.0368716 -3.0368716 9.2750969e-05 9.2961558e-05 6.9510043e-05 0.00011578131 -3.0368716 0 808442 -3.0368716 -3.0368716 0.00012957766 5.2275005e-05 6.4310117e-05 0.00027214785 -3.0368716 0 Loop time of 9.72377 on 1 procs for 526 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03685916473 -3.03687163521 -3.03687163521 Force two-norm initial, final = 0.00766499 4.87963e-07 Force max component initial, final = 0.00739534 3.74297e-07 Final line search alpha, max atom move = 1 3.74297e-07 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5131 | 9.5131 | 9.5131 | 0.0 | 97.83 Neigh | 0.004245 | 0.004245 | 0.004245 | 0.0 | 0.04 Comm | 0.055898 | 0.055898 | 0.055898 | 0.0 | 0.57 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.01 Other | | 0.1497 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146293 ave 146293 max 146293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146293 Ave neighs/atom = 1261.15 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808442 -3.036684 -3.036684 0.76658105 -0.20588394 0.013561751 2.4920654 -3.036684 0 808500 -3.0366875 -3.0366875 -0.0059737082 -0.03279279 -0.0075164026 0.022388068 -3.0366875 0 808600 -3.0366875 -3.0366875 0.0054295832 0.0047257088 -0.00028070029 0.011843741 -3.0366875 0 808700 -3.0366876 -3.0366876 3.5851975e-05 7.6577281e-05 0.00016911279 -0.00013813415 -3.0366876 0 808800 -3.0366876 -3.0366876 3.0021306e-08 7.213383e-07 8.5438529e-08 -7.1671291e-07 -3.0366876 0 808801 -3.0366876 -3.0366876 3.0021306e-08 7.213383e-07 8.5438529e-08 -7.1671291e-07 -3.0366876 0 Loop time of 6.5662 on 1 procs for 359 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 = -3.03668404501 -3.03668755328 -3.03668755328 Force two-norm initial, final = 0.00358212 4.65548e-08 Force max component initial, final = 0.00342789 9.43197e-09 Final line search alpha, max atom move = 0.5 4.71598e-09 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4258 | 6.4258 | 6.4258 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037834 | 0.037834 | 0.037834 | 0.0 | 0.58 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.01 Other | | 0.102 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146246 ave 146246 max 146246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146246 Ave neighs/atom = 1260.74 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 : 808801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808801 -3.0367089 -3.0367089 -0.0915374 0.032814975 -0.010096522 -0.29733065 -3.0367089 0 808900 -3.03671 -3.03671 4.1628441e-05 -0.0056352147 0.013337738 -0.0075776378 -3.03671 0 809000 -3.03671 -3.03671 0.0089279401 0.021148402 0.0023101226 0.0033252956 -3.03671 0 809100 -3.03671 -3.03671 -0.00015650276 -0.00047507812 -0.0014841436 0.0014897135 -3.03671 0 809156 -3.03671 -3.03671 -3.8572213e-08 -8.7004611e-07 1.3540929e-06 -5.9976343e-07 -3.03671 0 Loop time of 6.67873 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03670894129 -3.0367099642 -3.0367099642 Force two-norm initial, final = 0.00067145 6.87323e-08 Force max component initial, final = 0.000409011 2.06194e-08 Final line search alpha, max atom move = 0.5 1.03097e-08 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5368 | 6.5368 | 6.5368 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037974 | 0.037974 | 0.037974 | 0.0 | 0.57 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.01 Other | | 0.1035 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146193 ave 146193 max 146193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146193 Ave neighs/atom = 1260.28 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 : 809156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809156 -3.0369345 -3.0369345 -0.91938445 0.26603751 -0.024065293 -3.0001256 -3.0369345 0 809200 -3.0369391 -3.0369391 -0.034958531 0.023985583 -0.064472475 -0.0643887 -3.0369391 0 809300 -3.0369393 -3.0369393 0.058590163 0.080035509 0.052437258 0.043297722 -3.0369393 0 809400 -3.0369393 -3.0369393 0.0063849358 0.0076184713 -0.00025478809 0.011791124 -3.0369393 0 809500 -3.0369393 -3.0369393 -0.00011074462 0.0030020927 -0.0082242062 0.0048898796 -3.0369393 0 809600 -3.0369393 -3.0369393 -0.00078664757 -0.00096566293 -0.00091318827 -0.00048109151 -3.0369393 0 809700 -3.0369393 -3.0369393 0.00040530799 0.0001086167 3.4806213e-05 0.0010725011 -3.0369393 0 809800 -3.0369393 -3.0369393 3.2060709e-06 8.1301277e-06 8.7503029e-06 -7.2622178e-06 -3.0369393 0 809824 -3.0369393 -3.0369393 -5.9147313e-08 -5.41221e-07 -6.1786157e-07 9.8164063e-07 -3.0369393 0 Loop time of 12.306 on 1 procs for 668 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03693453387 -3.03693929038 -3.03693929038 Force two-norm initial, final = 0.00429494 2.18822e-09 Force max component initial, final = 0.00412697 1.35034e-09 Final line search alpha, max atom move = 1 1.35034e-09 Iterations, force evaluations = 668 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.047 | 12.047 | 12.047 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070078 | 0.070078 | 0.070078 | 0.0 | 0.57 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 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: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146209 ave 146209 max 146209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146209 Ave neighs/atom = 1260.42 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 : 809824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809824 -3.0373647 -3.0373647 -1.735198 0.49342483 -0.04362832 -5.6553905 -3.0373647 0 809900 -3.0373785 -3.0373785 -0.46854955 -0.67876537 -0.54182776 -0.18505551 -3.0373785 0 810000 -3.0373792 -3.0373792 0.14467198 0.1097576 0.13796672 0.18629162 -3.0373792 0 810100 -3.0373793 -3.0373793 -0.012110625 0.018388801 -0.00085505343 -0.053865621 -3.0373793 0 810200 -3.0373793 -3.0373793 -0.0037462253 -0.0057509341 -0.0018998415 -0.0035879002 -3.0373793 0 810300 -3.0373793 -3.0373793 -0.0011573624 0.001726451 -0.00095830503 -0.004240233 -3.0373793 0 810400 -3.0373793 -3.0373793 -0.00020545275 -0.00030217121 -0.00028773549 -2.6451545e-05 -3.0373793 0 810465 -3.0373793 -3.0373793 -7.6219965e-07 -2.4853872e-06 -3.6544017e-07 5.6422845e-07 -3.0373793 0 Loop time of 12.1025 on 1 procs for 641 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 = -3.0373646543 -3.03737931086 -3.03737931086 Force two-norm initial, final = 0.00805413 4.06243e-09 Force max component initial, final = 0.00777893 3.41808e-09 Final line search alpha, max atom move = 0.5 1.70904e-09 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.841 | 11.841 | 11.841 | 0.0 | 97.84 Neigh | 0.0042641 | 0.0042641 | 0.0042641 | 0.0 | 0.04 Comm | 0.069597 | 0.069597 | 0.069597 | 0.0 | 0.58 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.01 Other | | 0.1867 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146260 ave 146260 max 146260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146260 Ave neighs/atom = 1260.86 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810465 -3.0380062 -3.0380062 -2.5534382 0.6724096 -0.056741793 -8.2759824 -3.0380062 0 810500 -3.0380345 -3.0380345 0.39555498 -0.20715292 0.7585376 0.63528027 -3.0380345 0 810600 -3.0380364 -3.0380364 0.095228365 -0.032260693 0.33531115 -0.017365365 -3.0380364 0 810700 -3.0380369 -3.0380369 -0.056533188 -0.077396237 0.00025733661 -0.092460665 -3.0380369 0 810800 -3.038037 -3.038037 -0.012842658 -0.053731679 0.009817807 0.0053858985 -3.038037 0 810900 -3.0380371 -3.0380371 -0.0019263674 -0.0041979415 0.00061020657 -0.0021913674 -3.0380371 0 811000 -3.0380371 -3.0380371 0.00011347379 -0.00066510723 0.00070530729 0.00030022131 -3.0380371 0 811100 -3.0380371 -3.0380371 2.8499277e-05 1.0126224e-05 4.7231394e-05 2.8140213e-05 -3.0380371 0 811101 -3.0380371 -3.0380371 1.7610805e-06 -1.6361947e-05 -2.4129776e-05 4.5774965e-05 -3.0380371 0 Loop time of 11.8696 on 1 procs for 636 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 = -3.03800624083 -3.03803705619 -3.03803705619 Force two-norm initial, final = 0.0117684 7.50243e-08 Force max component initial, final = 0.0113818 6.29533e-08 Final line search alpha, max atom move = 1 6.29533e-08 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.613 | 11.613 | 11.613 | 0.0 | 97.84 Neigh | 0.0049369 | 0.0049369 | 0.0049369 | 0.0 | 0.04 Comm | 0.06759 | 0.06759 | 0.06759 | 0.0 | 0.57 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.01 Other | | 0.1827 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146520 ave 146520 max 146520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146520 Ave neighs/atom = 1263.1 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 : 811101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811101 -3.0388696 -3.0388696 -3.364993 0.81065525 -0.0554096 -10.850225 -3.0388696 0 811200 -3.0389228 -3.0389228 -0.16685668 -0.72029803 0.05243085 0.16729715 -3.0389228 0 811300 -3.038923 -3.038923 -0.028565284 -0.037822873 -0.031129717 -0.016743261 -3.038923 0 811400 -3.038923 -3.038923 0.024713237 0.023886663 0.029533264 0.020719783 -3.038923 0 811500 -3.038923 -3.038923 -4.0006478e-05 0.0007864417 -0.0013331804 0.00042671922 -3.038923 0 811600 -3.038923 -3.038923 -0.00021463074 -0.00027456455 -0.0001682947 -0.00020103297 -3.038923 0 811700 -3.038923 -3.038923 -4.4218252e-06 -1.6191084e-05 4.7912284e-06 -1.8656199e-06 -3.038923 0 811800 -3.038923 -3.038923 1.164655e-08 2.9985542e-08 2.9486483e-07 -2.8991073e-07 -3.038923 0 811807 -3.038923 -3.038923 1.7870584e-10 6.134134e-10 1.1434787e-10 -1.9164374e-10 -3.038923 0 Loop time of 13.1669 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03886955912 -3.03892297657 -3.03892297657 Force two-norm initial, final = 0.0154175 5.60398e-11 Force max component initial, final = 0.0149189 1.01023e-11 Final line search alpha, max atom move = 0.5 5.05117e-12 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.884 | 12.884 | 12.884 | 0.0 | 97.85 Neigh | 0.0042791 | 0.0042791 | 0.0042791 | 0.0 | 0.03 Comm | 0.075082 | 0.075082 | 0.075082 | 0.0 | 0.57 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.01 Other | | 0.2029 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146660 ave 146660 max 146660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146660 Ave neighs/atom = 1264.31 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811807 -3.0399674 -3.0399674 -4.1924246 0.8706748 -0.04721876 -13.40073 -3.0399674 0 811900 -3.0400489 -3.0400489 -0.25486957 -0.33252599 -0.17499987 -0.25708285 -3.0400489 0 812000 -3.04005 -3.04005 0.034270021 0.0090605691 0.045600641 0.048148854 -3.04005 0 812100 -3.04005 -3.04005 -0.014324543 -0.00014283789 0.0037616725 -0.046592463 -3.04005 0 812200 -3.0400501 -3.0400501 -0.018468224 -0.014341511 -0.021371095 -0.019692066 -3.0400501 0 812300 -3.0400501 -3.0400501 -0.0013694949 0.00050174105 -0.0016817281 -0.0029284977 -3.0400501 0 812400 -3.0400501 -3.0400501 -1.3145449e-06 4.3018341e-06 2.9495728e-07 -8.5404261e-06 -3.0400501 0 812500 -3.0400501 -3.0400501 1.0663542e-07 1.575244e-09 1.700178e-06 -1.381847e-06 -3.0400501 0 812600 -3.0400501 -3.0400501 -3.2451302e-08 4.191494e-09 1.5906702e-07 -2.6061242e-07 -3.0400501 0 812700 -3.0400501 -3.0400501 -4.7032353e-08 3.1897227e-08 -9.277258e-08 -8.0221706e-08 -3.0400501 0 812785 -3.0400501 -3.0400501 1.1746339e-09 3.9596446e-08 -3.3210227e-08 -2.8623171e-09 -3.0400501 0 Loop time of 18.276 on 1 procs for 978 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03996739856 -3.04005007643 -3.04005007643 Force two-norm initial, final = 0.0190279 7.71519e-11 Force max component initial, final = 0.0184204 5.44071e-11 Final line search alpha, max atom move = 1 5.44071e-11 Iterations, force evaluations = 978 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.885 | 17.885 | 17.885 | 0.0 | 97.86 Neigh | 0.0050151 | 0.0050151 | 0.0050151 | 0.0 | 0.03 Comm | 0.10373 | 0.10373 | 0.10373 | 0.0 | 0.57 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.01 Other | | 0.2812 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146738 ave 146738 max 146738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146738 Ave neighs/atom = 1264.98 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 : 812785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812785 -3.0413131 -3.0413131 -5.0152102 0.8794726 -0.029681853 -15.895421 -3.0413131 0 812800 -3.0414145 -3.0414145 0.0097811855 -0.044418047 -0.17630794 0.25006955 -3.0414145 0 812900 -3.0414301 -3.0414301 0.18482475 0.38643319 0.26860107 -0.10056001 -3.0414301 0 813000 -3.0414315 -3.0414315 0.079099367 0.045193541 0.0043063975 0.18779816 -3.0414315 0 813100 -3.0414316 -3.0414316 0.016060644 0.056170949 0.042044886 -0.050033905 -3.0414316 0 813200 -3.0414317 -3.0414317 -0.013810762 -0.012128661 -0.014218644 -0.015084981 -3.0414317 0 813300 -3.0414317 -3.0414317 -0.0032543346 0.0023206979 -0.0068647623 -0.0052189395 -3.0414317 0 813400 -3.0414317 -3.0414317 0.00057879272 0.0049645067 -0.0019758232 -0.0012523054 -3.0414317 0 813492 -3.0414317 -3.0414317 -1.2907381e-06 -2.2065561e-06 -1.1400113e-06 -5.2564702e-07 -3.0414317 0 Loop time of 13.2154 on 1 procs for 707 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 = -3.04131308815 -3.04143170217 -3.04143170217 Force two-norm initial, final = 0.0225596 1.06374e-07 Force max component initial, final = 0.0218417 2.31941e-08 Final line search alpha, max atom move = 0.5 1.1597e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.923 | 12.923 | 12.923 | 0.0 | 97.79 Neigh | 0.011614 | 0.011614 | 0.011614 | 0.0 | 0.09 Comm | 0.075683 | 0.075683 | 0.075683 | 0.0 | 0.57 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.01 Other | | 0.2043 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146606 ave 146606 max 146606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146606 Ave neighs/atom = 1263.84 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 : 813492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813492 -3.0429195 -3.0429195 -5.853701 0.75522284 0.0076742023 -18.324 -3.0429195 0 813500 -3.0430405 -3.0430405 -7.3586727 -2.8903224 -7.7199065 -11.465789 -3.0430405 0 813600 -3.0430799 -3.0430799 0.063679492 0.056999026 -0.011002251 0.1450417 -3.0430799 0 813700 -3.0430802 -3.0430802 0.005407035 0.0093211104 0.060728786 -0.053828792 -3.0430802 0 813800 -3.0430802 -3.0430802 -0.064335263 -0.085538988 -0.054391356 -0.053075444 -3.0430802 0 813900 -3.0430802 -3.0430802 -0.0014998669 -0.00062897346 8.6590787e-05 -0.003957218 -3.0430802 0 814000 -3.0430802 -3.0430802 -0.00093500031 -0.0012165923 -0.0018679424 0.00027953378 -3.0430802 0 814100 -3.0430802 -3.0430802 3.3649637e-05 1.1435609e-05 1.7322663e-05 7.219064e-05 -3.0430802 0 814195 -3.0430802 -3.0430802 2.9095255e-07 5.782417e-08 -3.2857402e-07 1.1436075e-06 -3.0430802 0 Loop time of 12.8852 on 1 procs for 703 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04291951283 -3.04308023874 -3.04308023874 Force two-norm initial, final = 0.0259922 2.01065e-09 Force max component initial, final = 0.025168 1.57075e-09 Final line search alpha, max atom move = 1 1.57075e-09 Iterations, force evaluations = 703 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.6 | 12.6 | 12.6 | 0.0 | 97.79 Neigh | 0.0095818 | 0.0095818 | 0.0095818 | 0.0 | 0.07 Comm | 0.075176 | 0.075176 | 0.075176 | 0.0 | 0.58 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.01 Other | | 0.1991 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146623 ave 146623 max 146623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146623 Ave neighs/atom = 1263.99 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 : 814195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814195 -3.0447944 -3.0447944 -6.6840478 0.47111611 0.093046468 -20.616306 -3.0447944 0 814200 -3.0449323 -3.0449323 1.7939757 2.949402 4.0098681 -1.5773429 -3.0449323 0 814300 -3.0449993 -3.0449993 -1.2256966 -1.3709646 -1.4518135 -0.85431167 -3.0449993 0 814400 -3.0450016 -3.0450016 0.0076886491 -0.031385556 -0.036207609 0.090659112 -3.0450016 0 814500 -3.0450018 -3.0450018 0.16099025 0.15292288 0.1571652 0.17288266 -3.0450018 0 814600 -3.0450018 -3.0450018 0.0096026158 0.010224065 0.0071875076 0.011396275 -3.0450018 0 814700 -3.0450018 -3.0450018 0.010484728 0.0025961495 0.01652734 0.012330695 -3.0450018 0 814800 -3.0450019 -3.0450019 0.0094356008 0.0020245782 0.020028302 0.0062539222 -3.0450019 0 814900 -3.0450019 -3.0450019 -0.0014250626 6.546094e-05 -0.0052117056 0.00087105678 -3.0450019 0 815000 -3.0450019 -3.0450019 0.0028119977 -0.0019075409 0.00045514283 0.009888391 -3.0450019 0 815100 -3.0450019 -3.0450019 -0.00061758596 -0.0017081196 -0.00029733747 0.00015269916 -3.0450019 0 815200 -3.0450019 -3.0450019 0.00024629335 -0.00023162271 0.00088747546 8.3027303e-05 -3.0450019 0 815253 -3.0450019 -3.0450019 -7.9363534e-07 4.5398125e-07 -2.6953711e-06 -1.3951613e-07 -3.0450019 0 Loop time of 19.5751 on 1 procs for 1058 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 = -3.04479436692 -3.04500185178 -3.04500185178 Force two-norm initial, final = 0.0292309 8.09913e-08 Force max component initial, final = 0.0283025 1.78688e-08 Final line search alpha, max atom move = 0.5 8.9344e-09 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.141 | 19.141 | 19.141 | 0.0 | 97.78 Neigh | 0.018714 | 0.018714 | 0.018714 | 0.0 | 0.10 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 0.58 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.01 Other | | 0.3014 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146747 ave 146747 max 146747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146747 Ave neighs/atom = 1265.06 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 : 815253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815253 -3.046933 -3.046933 -7.4332398 0.040464433 0.2333893 -22.573573 -3.046933 0 815300 -3.0471802 -3.0471802 0.43715667 1.7711453 0.11396141 -0.57363673 -3.0471802 0 815400 -3.0471847 -3.0471847 0.081573544 0.040713366 0.07098703 0.13302024 -3.0471847 0 815500 -3.0471861 -3.0471861 0.097088788 0.16847434 0.10142248 0.021369543 -3.0471861 0 815600 -3.0471867 -3.0471867 0.090846301 0.19946385 0.11535318 -0.042278125 -3.0471867 0 815700 -3.0471876 -3.0471876 -0.0065706917 0.06904788 -0.12043472 0.031674761 -3.0471876 0 815800 -3.0471876 -3.0471876 -0.0010004093 -0.0060768646 -0.0064907362 0.0095663727 -3.0471876 0 815900 -3.0471876 -3.0471876 -0.00019923373 0.00087461326 -0.0016006851 0.00012837066 -3.0471876 0 815999 -3.0471876 -3.0471876 -1.0226743e-05 3.1219689e-06 5.4825371e-05 -8.8627569e-05 -3.0471876 0 Loop time of 13.879 on 1 procs for 746 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04693297945 -3.04718763485 -3.04718763485 Force two-norm initial, final = 0.0320087 5.48841e-07 Force max component initial, final = 0.0309723 1.21606e-07 Final line search alpha, max atom move = 0.5 6.08032e-08 Iterations, force evaluations = 746 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.561 | 13.561 | 13.561 | 0.0 | 97.71 Neigh | 0.024015 | 0.024015 | 0.024015 | 0.0 | 0.17 Comm | 0.079564 | 0.079564 | 0.079564 | 0.0 | 0.57 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.01 Other | | 0.2137 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146806 ave 146806 max 146806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146806 Ave neighs/atom = 1265.57 Neighbor list builds = 10 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815999 -3.0493049 -3.0493049 -8.0285293 -0.6071884 0.50754742 -23.985947 -3.0493049 0 816000 -3.049317 -3.049317 3.5575168 5.0694756 5.4162915 0.18678316 -3.049317 0 816100 -3.0495985 -3.0495985 0.026109873 -0.45003302 -0.081383083 0.60974572 -3.0495985 0 816200 -3.0495993 -3.0495993 -0.010265717 -0.059139632 -0.068520725 0.096863206 -3.0495993 0 816300 -3.0495994 -3.0495994 -0.024120824 -0.040917004 -0.054156646 0.022711178 -3.0495994 0 816400 -3.0495994 -3.0495994 0.016077411 -0.0031636778 0.024113508 0.027282402 -3.0495994 0 816500 -3.0495994 -3.0495994 0.0059294674 0.011070894 0.0073798907 -0.00066238226 -3.0495994 0 816600 -3.0495994 -3.0495994 -0.00024030876 -0.00025902796 2.3149902e-05 -0.00048504822 -3.0495994 0 816700 -3.0495994 -3.0495994 -4.2861592e-05 -3.2287739e-05 -8.360929e-05 -1.2687746e-05 -3.0495994 0 816705 -3.0495994 -3.0495994 -2.3214786e-08 1.1585884e-07 -8.8353114e-08 -9.7150083e-08 -3.0495994 0 Loop time of 13.088 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04930493523 -3.04959941616 -3.04959941616 Force two-norm initial, final = 0.0340404 1.6144e-08 Force max component initial, final = 0.0328904 3.15382e-09 Final line search alpha, max atom move = 0.5 1.57691e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.789 | 12.789 | 12.789 | 0.0 | 97.71 Neigh | 0.020423 | 0.020423 | 0.020423 | 0.0 | 0.16 Comm | 0.075928 | 0.075928 | 0.075928 | 0.0 | 0.58 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.01 Other | | 0.2018 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147126 ave 147126 max 147126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147126 Ave neighs/atom = 1268.33 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 : 816705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816705 -3.0518345 -3.0518345 -8.3585627 -1.4921934 0.92184837 -24.505343 -3.0518345 0 816800 -3.0521485 -3.0521485 0.020472629 -0.028572739 -0.014800134 0.10479076 -3.0521485 0 816900 -3.0521488 -3.0521488 -0.0032436103 -0.025109461 -0.019497275 0.034875905 -3.0521488 0 817000 -3.0521488 -3.0521488 0.0079141818 0.0012887318 0.0064659685 0.015987845 -3.0521488 0 817100 -3.0521488 -3.0521488 -0.00023204988 -7.4947389e-05 0.003802647 -0.0044238492 -3.0521488 0 817200 -3.0521488 -3.0521488 0.00076355365 -0.00099658241 0.0022069298 0.0010803135 -3.0521488 0 817300 -3.0521488 -3.0521488 -0.0011288892 -0.0022145858 0.00039510271 -0.0015671843 -3.0521488 0 817400 -3.0521488 -3.0521488 0.0010408559 0.00061867688 0.0013339761 0.0011699147 -3.0521488 0 817409 -3.0521488 -3.0521488 -2.9514366e-05 -0.00013779593 0.00010862712 -5.9374289e-05 -3.0521488 0 Loop time of 13.2413 on 1 procs for 704 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 = -3.05183446484 -3.05214881994 -3.05214881994 Force two-norm initial, final = 0.0348598 4.18618e-07 Force max component initial, final = 0.0335814 1.88691e-07 Final line search alpha, max atom move = 0.5 9.43455e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.934 | 12.934 | 12.934 | 0.0 | 97.68 Neigh | 0.027862 | 0.027862 | 0.027862 | 0.0 | 0.21 Comm | 0.07615 | 0.07615 | 0.07615 | 0.0 | 0.58 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.01 Other | | 0.2023 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 817409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817409 -3.0543775 -3.0543775 -8.2249697 -2.6055106 1.5776171 -23.647015 -3.0543775 0 817500 -3.0546661 -3.0546661 1.0089683 1.324648 1.0343543 0.66790255 -3.0546661 0 817600 -3.0546751 -3.0546751 0.33443485 0.68320307 0.29259981 0.027501656 -3.0546751 0 817700 -3.0546756 -3.0546756 0.01770483 0.11073994 0.0089010528 -0.066526499 -3.0546756 0 817800 -3.0546758 -3.0546758 0.0031401014 0.0002334642 0.053849514 -0.044662674 -3.0546758 0 817900 -3.0546758 -3.0546758 -0.009305598 -0.063112922 -0.0055111175 0.040707245 -3.0546758 0 818000 -3.0546758 -3.0546758 -0.011363913 0.01368869 -0.017021858 -0.03075857 -3.0546758 0 818100 -3.0546758 -3.0546758 -0.00049212958 -0.0081145807 0.00027530516 0.0063628868 -3.0546758 0 818200 -3.0546758 -3.0546758 -0.0037144038 0.00032059528 -0.0054771635 -0.0059866432 -3.0546758 0 818300 -3.0546758 -3.0546758 0.0029334877 0.0024872489 0.003146255 0.0031669593 -3.0546758 0 818400 -3.0546758 -3.0546758 -0.0010902242 -0.0015321502 -0.00084375638 -0.00089476593 -3.0546758 0 818467 -3.0546758 -3.0546758 -2.906466e-07 2.6253485e-08 8.3074396e-07 -1.7289372e-06 -3.0546758 0 Loop time of 19.9728 on 1 procs for 1058 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 = -3.05437745551 -3.05467579952 -3.05467579952 Force two-norm initial, final = 0.0338373 6.33273e-08 Force max component initial, final = 0.0323848 1.52202e-08 Final line search alpha, max atom move = 0.5 7.61008e-09 Iterations, force evaluations = 1058 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.525 | 19.525 | 19.525 | 0.0 | 97.76 Neigh | 0.026419 | 0.026419 | 0.026419 | 0.0 | 0.13 Comm | 0.1143 | 0.1143 | 0.1143 | 0.0 | 0.57 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.01 Other | | 0.3057 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147182 ave 147182 max 147182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147182 Ave neighs/atom = 1268.81 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 : 818467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818467 -3.0567052 -3.0567052 -7.427448 -3.9004229 2.5080304 -20.889952 -3.0567052 0 818500 -3.0569115 -3.0569115 1.539527 2.6194978 2.1831409 -0.18405776 -3.0569115 0 818600 -3.0569366 -3.0569366 -0.68335122 -0.44924304 -1.2463866 -0.354424 -3.0569366 0 818700 -3.0569414 -3.0569414 -0.067182311 -0.092591778 0.20913028 -0.31808543 -3.0569414 0 818800 -3.0569419 -3.0569419 0.088500005 0.15885974 0.1057116 0.00092868259 -3.0569419 0 818900 -3.0569421 -3.0569421 -0.031750791 -0.049278176 0.0013703657 -0.047344563 -3.0569421 0 819000 -3.0569421 -3.0569421 0.010260042 -0.042502801 0.053854006 0.019428922 -3.0569421 0 819100 -3.0569421 -3.0569421 0.028844262 0.02464804 0.043963676 0.017921071 -3.0569421 0 819196 -3.0569421 -3.0569421 5.6600171e-05 0.00018431677 -0.00010074134 8.6225084e-05 -3.0569421 0 Loop time of 13.5969 on 1 procs for 729 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05670524671 -3.0569421113 -3.0569421113 Force two-norm initial, final = 0.0303602 3.45212e-07 Force max component initial, final = 0.0285921 2.52141e-07 Final line search alpha, max atom move = 0.5 1.26071e-07 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.286 | 13.286 | 13.286 | 0.0 | 97.71 Neigh | 0.021833 | 0.021833 | 0.021833 | 0.0 | 0.16 Comm | 0.078892 | 0.078892 | 0.078892 | 0.0 | 0.58 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.01 Other | | 0.2093 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147382 ave 147382 max 147382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147382 Ave neighs/atom = 1270.53 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 : 819196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819196 -3.0585302 -3.0585302 -5.7404566 -5.0419425 3.6958679 -15.875295 -3.0585302 0 819200 -3.0586019 -3.0586019 -8.9064438 6.8005273 -8.6177765 -24.902082 -3.0586019 0 819300 -3.0586713 -3.0586713 0.22591197 -0.51374381 1.1387672 0.052712501 -3.0586713 0 819400 -3.0586724 -3.0586724 -0.027424813 0.012006178 0.1541274 -0.24840801 -3.0586724 0 819500 -3.0586725 -3.0586725 0.053820028 0.091905819 0.080905902 -0.011351637 -3.0586725 0 819600 -3.0586726 -3.0586726 -0.0024506491 0.00033374027 -0.0030373268 -0.0046483608 -3.0586726 0 819700 -3.0586726 -3.0586726 0.00026812941 0.00028098139 0.00021802946 0.00030537736 -3.0586726 0 819702 -3.0586726 -3.0586726 -0.00013781738 0.00017701928 -0.0002845682 -0.00030590323 -3.0586726 0 Loop time of 9.45566 on 1 procs for 506 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05853021625 -3.05867257546 -3.05867257546 Force two-norm initial, final = 0.0241714 7.63465e-07 Force max component initial, final = 0.0217177 4.18527e-07 Final line search alpha, max atom move = 0.5 2.09263e-07 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2411 | 9.2411 | 9.2411 | 0.0 | 97.73 Neigh | 0.014763 | 0.014763 | 0.014763 | 0.0 | 0.16 Comm | 0.054518 | 0.054518 | 0.054518 | 0.0 | 0.58 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.01 Other | | 0.1445 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147342 ave 147342 max 147342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147342 Ave neighs/atom = 1270.19 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 : 819702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819702 -3.0596012 -3.0596012 -3.3616362 -5.9141904 4.9549463 -9.1256643 -3.0596012 0 819800 -3.0596554 -3.0596554 -0.00091126884 0.39504531 -0.30029439 -0.097484721 -3.0596554 0 819900 -3.0596561 -3.0596561 0.021585543 0.047670197 -0.080945877 0.098032311 -3.0596561 0 820000 -3.0596562 -3.0596562 0.0089682141 -0.032851338 0.063195002 -0.0034390212 -3.0596562 0 820100 -3.0596563 -3.0596563 -0.0052010771 -0.0092858309 -0.0091752766 0.002857876 -3.0596563 0 820200 -3.0596563 -3.0596563 -3.094342e-05 3.0842256e-06 -9.4178902e-06 -8.6496596e-05 -3.0596563 0 820300 -3.0596563 -3.0596563 -1.8610628e-06 -4.923298e-07 -1.3682368e-06 -3.7226216e-06 -3.0596563 0 820400 -3.0596563 -3.0596563 -4.4832292e-09 -5.9077126e-09 -7.6642628e-09 1.2228794e-10 -3.0596563 0 820408 -3.0596563 -3.0596563 -7.0621909e-11 3.0450677e-12 -8.462232e-11 -1.3028847e-10 -3.0596563 0 Loop time of 13.1942 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 = -3.05960119471 -3.05965626077 -3.05965626077 Force two-norm initial, final = 0.0168066 1.69425e-12 Force max component initial, final = 0.0124795 3.52024e-13 Final line search alpha, max atom move = 0.5 1.76012e-13 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.909 | 12.909 | 12.909 | 0.0 | 97.84 Neigh | 0.0085862 | 0.0085862 | 0.0085862 | 0.0 | 0.07 Comm | 0.074673 | 0.074673 | 0.074673 | 0.0 | 0.57 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.01 Other | | 0.201 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 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 : 820408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820408 -3.0598394 -3.0598394 -0.65270502 -6.1796255 5.9972443 -1.7757339 -3.0598394 0 820500 -3.0598514 -3.0598514 -0.077636992 0.12981449 -0.25860358 -0.10412188 -3.0598514 0 820600 -3.0598517 -3.0598517 -0.056449723 -0.1039756 -0.013450975 -0.051922598 -3.0598517 0 820700 -3.0598518 -3.0598518 -0.0047902486 0.025028821 -0.021264372 -0.018135195 -3.0598518 0 820800 -3.0598518 -3.0598518 0.0011671466 0.0016085712 0.00068349516 0.0012093734 -3.0598518 0 820900 -3.0598518 -3.0598518 0.00021122027 -2.7048029e-05 0.00033269415 0.00032801468 -3.0598518 0 821000 -3.0598518 -3.0598518 -9.0094454e-05 -9.1600551e-05 -0.00016572987 -1.2952946e-05 -3.0598518 0 821100 -3.0598518 -3.0598518 8.3852928e-06 2.5454582e-05 -1.2860939e-05 1.2562236e-05 -3.0598518 0 821115 -3.0598518 -3.0598518 -1.5206371e-09 1.3979377e-10 -4.138112e-08 3.6679415e-08 -3.0598518 0 Loop time of 13.1659 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 = -3.05983940992 -3.05985178891 -3.05985178891 Force two-norm initial, final = 0.0121494 5.13528e-09 Force max component initial, final = 0.00844905 1.06826e-09 Final line search alpha, max atom move = 0.5 5.34128e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.889 | 12.889 | 12.889 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0743 | 0.0743 | 0.0743 | 0.0 | 0.56 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.01 Other | | 0.2014 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147154 ave 147154 max 147154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147154 Ave neighs/atom = 1268.57 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 : 821115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821115 -3.0593876 -3.0593876 1.6946688 -5.8873102 6.5061806 4.4651359 -3.0593876 0 821200 -3.0594033 -3.0594033 0.019290592 0.049604722 0.048720236 -0.040453183 -3.0594033 0 821300 -3.0594034 -3.0594034 0.0030838703 0.00502655 0.0048251924 -0.00060013143 -3.0594034 0 821400 -3.0594034 -3.0594034 0.0011901129 0.00066006858 0.00049353585 0.0024167343 -3.0594034 0 821500 -3.0594034 -3.0594034 0.00010235179 0.00011112848 0.00025056234 -5.463544e-05 -3.0594034 0 821600 -3.0594034 -3.0594034 2.7219255e-06 5.3928816e-06 7.8102062e-07 1.9918742e-06 -3.0594034 0 821700 -3.0594034 -3.0594034 4.7955192e-08 6.6569923e-08 -7.1407202e-08 1.4870286e-07 -3.0594034 0 821800 -3.0594034 -3.0594034 8.2746321e-09 -4.5699151e-09 2.3938334e-08 5.4554772e-09 -3.0594034 0 821900 -3.0594034 -3.0594034 5.3748012e-09 7.220196e-09 5.8704815e-09 3.033726e-09 -3.0594034 0 821977 -3.0594034 -3.0594034 -3.4858373e-10 -1.6844127e-11 9.7868745e-11 -1.1267758e-09 -3.0594034 0 Loop time of 16.0986 on 1 procs for 862 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0593876434 -3.05940342888 -3.05940342888 Force two-norm initial, final = 0.0136252 1.66894e-12 Force max component initial, final = 0.00889518 1.54047e-12 Final line search alpha, max atom move = 1 1.54047e-12 Iterations, force evaluations = 862 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.756 | 15.756 | 15.756 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09198 | 0.09198 | 0.09198 | 0.0 | 0.57 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.01 Other | | 0.2489 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 821977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821977 -3.0585206 -3.0585206 3.1898758 -5.2362508 6.3789311 8.4269472 -3.0585206 0 822000 -3.0585529 -3.0585529 0.23866386 -1.3024597 1.1738374 0.84461389 -3.0585529 0 822100 -3.0585567 -3.0585567 -0.20274265 -0.29165535 -0.091403461 -0.22516912 -3.0585567 0 822200 -3.0585568 -3.0585568 0.0037808159 -0.022209439 -0.016814779 0.050366666 -3.0585568 0 822300 -3.0585568 -3.0585568 0.0076906172 0.0096218472 0.0079346489 0.0055153555 -3.0585568 0 822400 -3.0585568 -3.0585568 -0.00061383683 0.0013117288 0.00096858215 -0.0041218214 -3.0585568 0 822500 -3.0585568 -3.0585568 -0.00081857376 -0.0010659063 -0.001049587 -0.0003402279 -3.0585568 0 822536 -3.0585568 -3.0585568 -2.916222e-05 8.436987e-05 5.5308377e-05 -0.00022716491 -3.0585568 0 Loop time of 10.4092 on 1 procs for 559 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05852063534 -3.05855677735 -3.05855677735 Force two-norm initial, final = 0.0164779 3.7198e-07 Force max component initial, final = 0.0115223 3.1059e-07 Final line search alpha, max atom move = 1 3.1059e-07 Iterations, force evaluations = 559 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.182 | 10.182 | 10.182 | 0.0 | 97.82 Neigh | 0.0091088 | 0.0091088 | 0.0091088 | 0.0 | 0.09 Comm | 0.059159 | 0.059159 | 0.059159 | 0.0 | 0.57 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 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: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147550 ave 147550 max 147550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147550 Ave neighs/atom = 1271.98 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 : 822536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822536 -3.0575058 -3.0575058 3.8359489 -4.3424989 5.7529809 10.097365 -3.0575058 0 822600 -3.0575519 -3.0575519 0.24139078 0.48257619 0.0484434 0.19315273 -3.0575519 0 822700 -3.057554 -3.057554 -0.097448806 -0.023994238 -0.26456781 -0.003784368 -3.057554 0 822800 -3.057554 -3.057554 0.031954553 -0.010862185 0.058545493 0.04818035 -3.057554 0 822900 -3.057554 -3.057554 -0.0092778909 -0.0087023333 -0.0063382247 -0.012793115 -3.057554 0 823000 -3.0575541 -3.0575541 0.002414435 0.014109494 -0.007236875 0.00037068588 -3.0575541 0 823100 -3.0575541 -3.0575541 0.0048392456 0.0066394924 0.00051796456 0.00736028 -3.0575541 0 823200 -3.0575541 -3.0575541 0.00053107152 0.000948495 -0.0001126194 0.00075733897 -3.0575541 0 823232 -3.0575541 -3.0575541 0.00032048828 0.00020156627 0.00033728094 0.00042261763 -3.0575541 0 Loop time of 13.0556 on 1 procs for 696 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05750583233 -3.05755405568 -3.05755405568 Force two-norm initial, final = 0.0174225 8.95506e-07 Force max component initial, final = 0.0138087 5.77921e-07 Final line search alpha, max atom move = 1 5.77921e-07 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.771 | 12.771 | 12.771 | 0.0 | 97.82 Neigh | 0.0090749 | 0.0090749 | 0.0090749 | 0.0 | 0.07 Comm | 0.074593 | 0.074593 | 0.074593 | 0.0 | 0.57 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.01 Other | | 0.1997 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147514 ave 147514 max 147514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147514 Ave neighs/atom = 1271.67 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 : 823232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823232 -3.0565331 -3.0565331 3.7633281 -3.426293 4.8173806 9.8988966 -3.0565331 0 823300 -3.0565773 -3.0565773 -0.7997443 -0.78276248 -0.34556913 -1.2709013 -3.0565773 0 823400 -3.0565787 -3.0565787 0.013584052 0.041088121 -0.034645 0.034309036 -3.0565787 0 823500 -3.0565787 -3.0565787 0.0099329312 -0.0018100007 0.015190451 0.016418343 -3.0565787 0 823600 -3.0565787 -3.0565787 -0.0012309301 0.00017403078 -0.0014484995 -0.0024183215 -3.0565787 0 823700 -3.0565787 -3.0565787 0.0011089277 0.00058826677 0.00046163581 0.0022768805 -3.0565787 0 823800 -3.0565787 -3.0565787 0.00034821517 0.00014916561 0.00030450785 0.00059097205 -3.0565787 0 823900 -3.0565787 -3.0565787 3.6923965e-05 4.5217319e-05 3.7631546e-05 2.7923031e-05 -3.0565787 0 823936 -3.0565787 -3.0565787 9.9403834e-07 3.4602367e-06 3.0023146e-06 -3.4804363e-06 -3.0565787 0 Loop time of 13.1211 on 1 procs for 704 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 = -3.05653311267 -3.05657869995 -3.05657869995 Force two-norm initial, final = 0.0162372 1.49176e-08 Force max component initial, final = 0.0135401 4.76047e-09 Final line search alpha, max atom move = 0.5 2.38024e-09 Iterations, force evaluations = 704 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.835 | 12.835 | 12.835 | 0.0 | 97.82 Neigh | 0.0099347 | 0.0099347 | 0.0099347 | 0.0 | 0.08 Comm | 0.07475 | 0.07475 | 0.07475 | 0.0 | 0.57 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.01 Other | | 0.2004 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147622 ave 147622 max 147622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147622 Ave neighs/atom = 1272.6 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 : 823936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823936 -3.0557154 -3.0557154 3.1940209 -2.5727412 3.7292998 8.425504 -3.0557154 0 824000 -3.0557481 -3.0557481 -0.21569674 -0.61319527 -0.09562062 0.061725659 -3.0557481 0 824100 -3.0557487 -3.0557487 -0.067628281 -0.053760484 -0.050682463 -0.098441897 -3.0557487 0 824200 -3.0557487 -3.0557487 0.0032687933 0.0030839531 0.0084728311 -0.0017504043 -3.0557487 0 824292 -3.0557487 -3.0557487 -3.3067138e-06 -1.732197e-05 1.9002186e-05 -1.1600357e-05 -3.0557487 0 Loop time of 6.80332 on 1 procs for 356 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 = -3.05571536158 -3.05574874145 -3.05574874145 Force two-norm initial, final = 0.0134974 3.25921e-07 Force max component initial, final = 0.0115272 6.22152e-08 Final line search alpha, max atom move = 0.5 3.11076e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.648 | 6.648 | 6.648 | 0.0 | 97.72 Neigh | 0.010943 | 0.010943 | 0.010943 | 0.0 | 0.16 Comm | 0.039007 | 0.039007 | 0.039007 | 0.0 | 0.57 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.01 Other | | 0.1049 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147558 ave 147558 max 147558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147558 Ave neighs/atom = 1272.05 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 : 824292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824292 -3.0551132 -3.0551132 2.3780541 -1.7539383 2.6088466 6.2792541 -3.0551132 0 824300 -3.0551264 -3.0551264 0.44298364 0.71943128 -0.084389988 0.69390964 -3.0551264 0 824400 -3.0551321 -3.0551321 0.036201086 -0.050725114 0.15727507 0.0020533 -3.0551321 0 824500 -3.0551322 -3.0551322 0.051203702 0.057792094 0.089973999 0.0058450125 -3.0551322 0 824600 -3.0551322 -3.0551322 -0.022438399 -0.019421055 -0.018282387 -0.029611754 -3.0551322 0 824700 -3.0551322 -3.0551322 0.00044107748 -0.00014742176 0.00067584209 0.00079481211 -3.0551322 0 824800 -3.0551322 -3.0551322 -0.00042843912 -0.0010919126 0.00034234632 -0.0005357511 -3.0551322 0 824900 -3.0551322 -3.0551322 0.00041394655 0.00019527149 0.00072483788 0.00032173028 -3.0551322 0 824914 -3.0551322 -3.0551322 1.031787e-05 8.4348586e-06 -0.00012876093 0.00015127968 -3.0551322 0 Loop time of 11.3829 on 1 procs for 622 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 = -3.05511318992 -3.05513220517 -3.05513220517 Force two-norm initial, final = 0.00992236 3.17962e-07 Force max component initial, final = 0.00859244 2.07004e-07 Final line search alpha, max atom move = 1 2.07004e-07 Iterations, force evaluations = 622 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 97.84 Neigh | 0.004221 | 0.004221 | 0.004221 | 0.0 | 0.04 Comm | 0.065228 | 0.065228 | 0.065228 | 0.0 | 0.57 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.01 Other | | 0.1755 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147322 ave 147322 max 147322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147322 Ave neighs/atom = 1270.02 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824914 -3.054758 -3.054758 1.4033286 -0.99093321 1.491035 3.7098839 -3.054758 0 825000 -3.0547653 -3.0547653 0.010685336 -0.079058151 -0.0018834536 0.11299761 -3.0547653 0 825100 -3.0547654 -3.0547654 0.0077860246 -0.0091728923 0.021490667 0.011040299 -3.0547654 0 825200 -3.0547655 -3.0547655 -0.032305017 -0.05893445 -0.0061620952 -0.031818507 -3.0547655 0 825300 -3.0547655 -3.0547655 -6.1673239e-05 6.0378182e-05 -4.6839088e-05 -0.00019855881 -3.0547655 0 825400 -3.0547655 -3.0547655 9.3487656e-07 7.3201275e-06 -6.8347036e-06 2.3192057e-06 -3.0547655 0 825500 -3.0547655 -3.0547655 1.0033224e-08 2.4560568e-08 -2.109222e-08 2.6631325e-08 -3.0547655 0 825600 -3.0547655 -3.0547655 1.1965712e-09 -1.8104353e-09 2.031568e-09 3.3685809e-09 -3.0547655 0 825618 -3.0547655 -3.0547655 -3.549868e-12 -1.3028387e-10 2.0215911e-10 -8.2524846e-11 -3.0547655 0 Loop time of 13.2083 on 1 procs for 704 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0547580226 -3.0547654765 -3.0547654765 Force two-norm initial, final = 0.00584408 4.982e-13 Force max component initial, final = 0.00507726 2.7669e-13 Final line search alpha, max atom move = 0.5 1.38345e-13 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.93 | 12.93 | 12.93 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074984 | 0.074984 | 0.074984 | 0.0 | 0.57 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.01 Other | | 0.2027 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147446 ave 147446 max 147446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147446 Ave neighs/atom = 1271.09 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 : 825618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825618 -3.0546635 -3.0546635 0.39998201 -0.24674944 0.41801553 1.0286799 -3.0546635 0 825700 -3.054665 -3.054665 0.075883071 0.091544325 0.055804414 0.080300474 -3.054665 0 825800 -3.054665 -3.054665 0.018265292 0.053403426 -0.0048903757 0.0062828259 -3.054665 0 825900 -3.054665 -3.054665 -0.028539886 -0.0074979257 -0.0050503647 -0.073071368 -3.054665 0 826000 -3.0546651 -3.0546651 -0.0049411238 -0.0001930457 -0.0032754217 -0.011354904 -3.0546651 0 826100 -3.0546651 -3.0546651 -0.0020711661 -0.0036331478 -0.0049911119 0.0024107614 -3.0546651 0 826200 -3.0546651 -3.0546651 0.00015795582 0.00012193353 0.00011172793 0.000240206 -3.0546651 0 826300 -3.0546651 -3.0546651 2.9153754e-07 2.1500352e-06 9.9644516e-07 -2.2718677e-06 -3.0546651 0 826400 -3.0546651 -3.0546651 1.430707e-06 -6.6150958e-07 2.3400817e-06 2.613549e-06 -3.0546651 0 826500 -3.0546651 -3.0546651 7.1758378e-08 1.3553447e-07 1.006958e-07 -2.0955139e-08 -3.0546651 0 826544 -3.0546651 -3.0546651 1.2822074e-09 1.957585e-09 6.218787e-10 1.2671586e-09 -3.0546651 0 Loop time of 17.2766 on 1 procs for 926 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 = -3.05466346466 -3.05466505925 -3.05466505925 Force two-norm initial, final = 0.0017099 5.03902e-12 Force max component initial, final = 0.00140795 2.67942e-12 Final line search alpha, max atom move = 1 2.67942e-12 Iterations, force evaluations = 926 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.91 | 16.91 | 16.91 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098522 | 0.098522 | 0.098522 | 0.0 | 0.57 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.01 Other | | 0.2671 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826544 -3.0548326 -3.0548326 -0.62099742 0.44196974 -0.63508094 -1.6698811 -3.0548326 0 826600 -3.0548348 -3.0548348 -0.045480533 0.0693849 -0.041231158 -0.16459534 -3.0548348 0 826700 -3.0548349 -3.0548349 0.032533182 -0.022404871 0.002129632 0.11787478 -3.0548349 0 826800 -3.054835 -3.054835 -0.027804331 -0.010827324 0.023814775 -0.096400444 -3.054835 0 826900 -3.054835 -3.054835 -0.003405346 0.0018961742 -0.0048378471 -0.0072743652 -3.054835 0 826989 -3.054835 -3.054835 -5.1012988e-06 -4.5911187e-05 1.6456658e-05 1.4150633e-05 -3.054835 0 Loop time of 8.22411 on 1 procs for 445 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 = -3.05483257189 -3.05483498641 -3.05483498641 Force two-norm initial, final = 0.00265973 3.36122e-07 Force max component initial, final = 0.00228561 6.28366e-08 Final line search alpha, max atom move = 0.5 3.14183e-08 Iterations, force evaluations = 445 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0514 | 8.0514 | 8.0514 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046525 | 0.046525 | 0.046525 | 0.0 | 0.57 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.01 Other | | 0.1255 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147438 ave 147438 max 147438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147438 Ave neighs/atom = 1271.02 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 : 826989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826989 -3.0552588 -3.0552588 -1.5767101 1.1553703 -1.6715797 -4.2139211 -3.0552588 0 827000 -3.0552666 -3.0552666 1.067922 -0.17950883 1.9135456 1.4697292 -3.0552666 0 827100 -3.0552684 -3.0552684 0.10543903 0.12962174 0.11435177 0.07234358 -3.0552684 0 827200 -3.0552684 -3.0552684 0.016720559 0.037358622 0.021362355 -0.0085592996 -3.0552684 0 827287 -3.0552684 -3.0552684 8.4776156e-05 -0.00024427542 0.00027692735 0.00022167653 -3.0552684 0 Loop time of 5.59607 on 1 procs for 298 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 = -3.05525880265 -3.05526840676 -3.05526840676 Force two-norm initial, final = 0.00662343 6.8831e-07 Force max component initial, final = 0.00576748 3.78992e-07 Final line search alpha, max atom move = 1 3.78992e-07 Iterations, force evaluations = 298 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4779 | 5.4779 | 5.4779 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031811 | 0.031811 | 0.031811 | 0.0 | 0.57 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.01 Other | | 0.08594 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147430 ave 147430 max 147430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147430 Ave neighs/atom = 1270.95 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 : 827287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827287 -3.055923 -3.055923 -2.4387924 1.8330807 -2.6743942 -6.4750638 -3.055923 0 827300 -3.0559406 -3.0559406 -0.18729897 -0.45536749 -0.73753715 0.63100774 -3.0559406 0 827400 -3.0559445 -3.0559445 0.022876972 0.027369758 0.014439463 0.026821694 -3.0559445 0 827500 -3.0559445 -3.0559445 -0.042459942 -0.023775094 -0.032244187 -0.071360544 -3.0559445 0 827600 -3.0559445 -3.0559445 -0.013413338 -0.0087372493 -0.016273846 -0.01522892 -3.0559445 0 827700 -3.0559446 -3.0559446 0.0063281297 0.0075818428 0.0093519871 0.0020505591 -3.0559446 0 827800 -3.0559446 -3.0559446 -0.00073859389 -0.00037601101 -0.00086452242 -0.00097524822 -3.0559446 0 827900 -3.0559446 -3.0559446 -6.5004637e-06 -3.6222658e-07 -6.9642043e-06 -1.217496e-05 -3.0559446 0 827993 -3.0559446 -3.0559446 -1.1515873e-09 2.5884872e-07 -2.8077439e-07 1.8470903e-08 -3.0559446 0 Loop time of 12.9074 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05592297091 -3.05594455155 -3.05594455155 Force two-norm initial, final = 0.0102273 6.20605e-10 Force max component initial, final = 0.00886138 3.84205e-10 Final line search alpha, max atom move = 0.5 1.92102e-10 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.629 | 12.629 | 12.629 | 0.0 | 97.85 Neigh | 0.00422 | 0.00422 | 0.00422 | 0.0 | 0.03 Comm | 0.074512 | 0.074512 | 0.074512 | 0.0 | 0.58 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.01 Other | | 0.1983 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147690 ave 147690 max 147690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147690 Ave neighs/atom = 1273.19 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 : 827993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827993 -3.0567858 -3.0567858 -3.1341425 2.5510117 -3.6586179 -8.2948212 -3.0567858 0 828000 -3.0568097 -3.0568097 0.097735453 -0.19760854 -0.18668369 0.67749859 -3.0568097 0 828100 -3.0568204 -3.0568204 -0.31085883 -0.43388661 -0.4968664 -0.0018234714 -3.0568204 0 828200 -3.0568209 -3.0568209 -0.00076787467 -0.056512667 0.015122674 0.039086369 -3.0568209 0 828300 -3.0568209 -3.0568209 0.015225423 -0.047463475 0.065679332 0.027460411 -3.0568209 0 828400 -3.0568209 -3.0568209 0.0044755874 0.0040103623 0.0043877337 0.0050286663 -3.0568209 0 828500 -3.0568209 -3.0568209 4.5187252e-05 8.1817563e-05 8.5535316e-05 -3.1791122e-05 -3.0568209 0 828595 -3.0568209 -3.0568209 4.2487972e-06 7.534391e-06 5.9137415e-06 -7.0174107e-07 -3.0568209 0 Loop time of 11.2992 on 1 procs for 602 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05678576839 -3.05682090423 -3.05682090423 Force two-norm initial, final = 0.0132796 1.47225e-08 Force max component initial, final = 0.0113501 1.03066e-08 Final line search alpha, max atom move = 0.5 5.15328e-09 Iterations, force evaluations = 602 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.055 | 11.055 | 11.055 | 0.0 | 97.84 Neigh | 0.004225 | 0.004225 | 0.004225 | 0.0 | 0.04 Comm | 0.064224 | 0.064224 | 0.064224 | 0.0 | 0.57 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.01 Other | | 0.1744 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147702 ave 147702 max 147702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147702 Ave neighs/atom = 1273.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828595 -3.0577741 -3.0577741 -3.4947881 3.3778375 -4.5871271 -9.2750746 -3.0577741 0 828600 -3.057803 -3.057803 1.2758282 3.9234832 4.9487905 -5.0447891 -3.057803 0 828700 -3.0578188 -3.0578188 0.012096271 0.010309721 0.021975652 0.0040034386 -3.0578188 0 828800 -3.0578188 -3.0578188 -0.01286598 -0.046115514 -0.012300352 0.019817927 -3.0578188 0 828900 -3.0578188 -3.0578188 0.00018126981 0.00057783966 0.00025132701 -0.00028535725 -3.0578188 0 828953 -3.0578188 -3.0578188 1.0557464e-07 2.1578423e-06 -1.2248334e-06 -6.1628502e-07 -3.0578188 0 Loop time of 6.77065 on 1 procs for 358 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05777409726 -3.05781881619 -3.05781881619 Force two-norm initial, final = 0.0153213 3.08538e-08 Force max component initial, final = 0.0126889 8.11376e-09 Final line search alpha, max atom move = 0.5 4.05688e-09 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.619 | 6.619 | 6.619 | 0.0 | 97.76 Neigh | 0.0085111 | 0.0085111 | 0.0085111 | 0.0 | 0.13 Comm | 0.038903 | 0.038903 | 0.038903 | 0.0 | 0.57 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.01 Other | | 0.1036 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147678 ave 147678 max 147678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147678 Ave neighs/atom = 1273.09 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 : 828953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828953 -3.0587608 -3.0587608 -3.443672 4.1811142 -5.4157426 -9.0963876 -3.0587608 0 829000 -3.0588006 -3.0588006 -0.36981468 -0.60846205 -0.036739979 -0.46424202 -3.0588006 0 829100 -3.0588041 -3.0588041 -0.010727483 0.073177122 0.17660094 -0.28196051 -3.0588041 0 829200 -3.0588047 -3.0588047 0.0083959507 -0.12800318 0.0111743 0.14201673 -3.0588047 0 829300 -3.0588048 -3.0588048 0.030530052 0.01656282 -0.0048116887 0.079839024 -3.0588048 0 829400 -3.0588048 -3.0588048 -0.0030347002 -0.0064035538 -0.00017060762 -0.0025299392 -3.0588048 0 829500 -3.0588048 -3.0588048 -0.00036465477 -0.0016631217 0.00028764369 0.00028151374 -3.0588048 0 829600 -3.0588048 -3.0588048 0.0010277944 0.002867666 -0.0018425754 0.0020582926 -3.0588048 0 829700 -3.0588048 -3.0588048 -0.00029612482 -0.00020559723 -0.00076053022 7.7752988e-05 -3.0588048 0 829800 -3.0588048 -3.0588048 5.3243218e-05 -5.0450547e-05 9.9793874e-05 0.00011038633 -3.0588048 0 829900 -3.0588048 -3.0588048 4.1388002e-06 3.0401336e-06 6.1280994e-06 3.2481675e-06 -3.0588048 0 830000 -3.0588048 -3.0588048 -9.9642769e-07 5.7046277e-06 -2.2002316e-06 -6.4936792e-06 -3.0588048 0 830010 -3.0588048 -3.0588048 -2.9322542e-10 4.5107596e-08 -1.0734609e-08 -3.5252663e-08 -3.0588048 0 Loop time of 19.9325 on 1 procs for 1057 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0587608043 -3.05880482517 -3.05880482517 Force two-norm initial, final = 0.01597 1.75447e-09 Force max component initial, final = 0.0124418 3.90536e-10 Final line search alpha, max atom move = 0.5 1.95268e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.5 | 19.5 | 19.5 | 0.0 | 97.83 Neigh | 0.0092862 | 0.0092862 | 0.0092862 | 0.0 | 0.05 Comm | 0.11377 | 0.11377 | 0.11377 | 0.0 | 0.57 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 0.01 Other | | 0.308 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147526 ave 147526 max 147526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147526 Ave neighs/atom = 1271.78 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 : 830010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830010 -3.059549 -3.059549 -2.6848944 5.0783226 -6.0137658 -7.11924 -3.059549 0 830100 -3.0595777 -3.0595777 0.14683174 0.15551232 0.025257034 0.25972587 -3.0595777 0 830200 -3.0595785 -3.0595785 0.024267791 0.047818737 -0.075776943 0.10076158 -3.0595785 0 830300 -3.0595785 -3.0595785 0.010849258 0.0098623541 -0.036389396 0.059074817 -3.0595785 0 830400 -3.0595786 -3.0595786 -0.00021742939 0.00019277928 0.0018621972 -0.0027072646 -3.0595786 0 830500 -3.0595786 -3.0595786 -0.010164397 -0.0097558206 -0.011763581 -0.0089737904 -3.0595786 0 830600 -3.0595786 -3.0595786 5.6249674e-05 9.690583e-05 -2.1284375e-05 9.3127568e-05 -3.0595786 0 830700 -3.0595786 -3.0595786 2.0366123e-07 1.7885289e-06 -5.8503954e-07 -5.9250566e-07 -3.0595786 0 830716 -3.0595786 -3.0595786 4.3201083e-10 -1.4339639e-08 3.9026251e-08 -2.3390579e-08 -3.0595786 0 Loop time of 13.1899 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 = -3.05954901036 -3.05957857016 -3.05957857016 Force two-norm initial, final = 0.0147966 1.1011e-09 Force max component initial, final = 0.0097355 2.53391e-10 Final line search alpha, max atom move = 0.5 1.26695e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.901 | 12.901 | 12.901 | 0.0 | 97.81 Neigh | 0.009841 | 0.009841 | 0.009841 | 0.0 | 0.07 Comm | 0.075623 | 0.075623 | 0.075623 | 0.0 | 0.57 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.01 Other | | 0.2026 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147490 ave 147490 max 147490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147490 Ave neighs/atom = 1271.47 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 : 830716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830716 -3.0598769 -3.0598769 -1.0720406 5.8641965 -6.232598 -2.8477202 -3.0598769 0 830800 -3.0598882 -3.0598882 -0.046249761 -0.035325179 -0.12707962 0.023655517 -3.0598882 0 830900 -3.0598885 -3.0598885 -0.060374826 -0.054432514 -0.13228764 0.0055956739 -3.0598885 0 831000 -3.0598885 -3.0598885 -0.0091556464 -0.0089095724 -0.014278799 -0.0042785675 -3.0598885 0 831100 -3.0598885 -3.0598885 -0.0012439077 -0.00051684142 -0.0025881761 -0.00062670561 -3.0598885 0 831200 -3.0598885 -3.0598885 4.6844405e-05 -6.7710074e-05 -5.9480625e-06 0.00021419135 -3.0598885 0 831300 -3.0598885 -3.0598885 -1.2438914e-06 -6.0120981e-06 2.691306e-06 -4.1088213e-07 -3.0598885 0 831400 -3.0598885 -3.0598885 7.578819e-07 -1.5223294e-06 3.1188115e-06 6.7716356e-07 -3.0598885 0 831420 -3.0598885 -3.0598885 6.7712387e-08 2.9950645e-07 -1.3854098e-07 4.21717e-08 -3.0598885 0 Loop time of 13.2014 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05987693329 -3.05988850566 -3.05988850566 Force two-norm initial, final = 0.0124456 5.32728e-10 Force max component initial, final = 0.00852168 4.09371e-10 Final line search alpha, max atom move = 0.5 2.04686e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.923 | 12.923 | 12.923 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075216 | 0.075216 | 0.075216 | 0.0 | 0.57 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.01 Other | | 0.202 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 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 : 831420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831420 -3.0594843 -3.0594843 1.4428035 6.3964865 -5.9573026 3.8892264 -3.0594843 0 831500 -3.059503 -3.059503 -0.053854349 -0.025994428 -0.072802825 -0.062765794 -3.059503 0 831600 -3.0595034 -3.0595034 -0.020874265 0.00089080615 -0.037408466 -0.026105136 -3.0595034 0 831700 -3.0595034 -3.0595034 0.033122162 0.056774521 0.024853991 0.017737974 -3.0595034 0 831800 -3.0595034 -3.0595034 0.00028820964 -0.00026897819 0.00070223108 0.00043137602 -3.0595034 0 831900 -3.0595034 -3.0595034 -0.00058267564 -0.00031613552 -0.00086523559 -0.0005666558 -3.0595034 0 831940 -3.0595034 -3.0595034 6.9105844e-05 0.00023970893 -8.9606264e-05 5.7214861e-05 -3.0595034 0 Loop time of 9.72219 on 1 procs for 520 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05948432534 -3.05950336361 -3.05950336361 Force two-norm initial, final = 0.0132909 3.91173e-07 Force max component initial, final = 0.00874522 3.27674e-07 Final line search alpha, max atom move = 1 3.27674e-07 Iterations, force evaluations = 520 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5106 | 9.5106 | 9.5106 | 0.0 | 97.82 Neigh | 0.0049691 | 0.0049691 | 0.0049691 | 0.0 | 0.05 Comm | 0.055925 | 0.055925 | 0.055925 | 0.0 | 0.58 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.01 Other | | 0.15 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147270 ave 147270 max 147270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147270 Ave neighs/atom = 1269.57 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 : 831940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831940 -3.0582393 -3.0582393 4.494095 6.4007052 -5.1610685 12.242648 -3.0582393 0 832000 -3.0583185 -3.0583185 0.084003244 -0.11237674 0.1814442 0.18294227 -3.0583185 0 832100 -3.0583202 -3.0583202 0.021466529 0.095067318 -0.020333239 -0.010334491 -3.0583202 0 832200 -3.0583203 -3.0583203 0.0052827218 -0.0023122255 0.0037703631 0.014390028 -3.0583203 0 832293 -3.0583203 -3.0583203 5.2750638e-05 -8.7805429e-06 8.8646183e-05 7.8386274e-05 -3.0583203 0 Loop time of 6.60764 on 1 procs for 353 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 = -3.05823930564 -3.05832030895 -3.05832030895 Force two-norm initial, final = 0.0208311 2.67313e-07 Force max component initial, final = 0.0167393 1.21264e-07 Final line search alpha, max atom move = 0.5 6.06319e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.453 | 6.453 | 6.453 | 0.0 | 97.66 Neigh | 0.014109 | 0.014109 | 0.014109 | 0.0 | 0.21 Comm | 0.038306 | 0.038306 | 0.038306 | 0.0 | 0.58 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.01 Other | | 0.1017 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147246 ave 147246 max 147246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147246 Ave neighs/atom = 1269.36 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 : 832293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832293 -3.0562396 -3.0562396 7.438584 5.7572347 -4.0233427 20.58186 -3.0562396 0 832300 -3.056371 -3.056371 0.21650693 -0.62834158 0.13035587 1.1475065 -3.056371 0 832400 -3.0564259 -3.0564259 0.27858726 0.091013192 0.13804938 0.60669919 -3.0564259 0 832500 -3.0564287 -3.0564287 0.012055534 -0.18589124 -0.13349621 0.35555405 -3.0564287 0 832600 -3.0564295 -3.0564295 -0.14535271 -0.22328222 -0.2294289 0.016652997 -3.0564295 0 832700 -3.0564298 -3.0564298 0.0013818357 0.00019746744 -0.0049664032 0.0089144429 -3.0564298 0 832800 -3.0564298 -3.0564298 -0.00020065036 -0.00010549029 -0.00019785445 -0.00029860634 -3.0564298 0 832900 -3.0564298 -3.0564298 5.5617022e-05 6.0586613e-05 4.0355709e-05 6.5908743e-05 -3.0564298 0 832999 -3.0564298 -3.0564298 -2.8407388e-10 -1.2851362e-08 9.7895171e-09 2.209623e-09 -3.0564298 0 Loop time of 13.1819 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 = -3.05623964018 -3.05642983747 -3.05642983747 Force two-norm initial, final = 0.0308562 1.02924e-10 Force max component initial, final = 0.0281483 2.06484e-11 Final line search alpha, max atom move = 0.5 1.03242e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.891 | 12.891 | 12.891 | 0.0 | 97.80 Neigh | 0.010273 | 0.010273 | 0.010273 | 0.0 | 0.08 Comm | 0.075483 | 0.075483 | 0.075483 | 0.0 | 0.57 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.01 Other | | 0.2038 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147162 ave 147162 max 147162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147162 Ave neighs/atom = 1268.64 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 : 832999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832999 -3.0537717 -3.0537717 9.5437563 4.5148507 -2.8275958 26.944014 -3.0537717 0 833000 -3.0537873 -3.0537873 -5.8787386 -5.8832227 -7.9204399 -3.8325532 -3.0537873 0 833100 -3.0540691 -3.0540691 0.21086751 0.37857666 0.21120314 0.042822745 -3.0540691 0 833200 -3.0540706 -3.0540706 0.073501669 0.11090314 0.072667873 0.036933992 -3.0540706 0 833300 -3.0540708 -3.0540708 0.037756349 0.044811261 0.01337263 0.055085158 -3.0540708 0 833400 -3.0540708 -3.0540708 -0.00013175356 0.00031858553 -0.0014273235 0.00071347727 -3.0540708 0 833500 -3.0540708 -3.0540708 2.9385045e-05 -9.3616678e-05 0.00011549347 6.6278344e-05 -3.0540708 0 833527 -3.0540708 -3.0540708 4.0960173e-05 6.8045046e-05 2.357316e-05 3.1262314e-05 -3.0540708 0 Loop time of 9.72398 on 1 procs for 528 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 = -3.05377171523 -3.05407078293 -3.05407078293 Force two-norm initial, final = 0.0390056 1.22702e-07 Force max component initial, final = 0.0368642 9.31515e-08 Final line search alpha, max atom move = 0.5 4.65758e-08 Iterations, force evaluations = 528 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5029 | 9.5029 | 9.5029 | 0.0 | 97.73 Neigh | 0.01479 | 0.01479 | 0.01479 | 0.0 | 0.15 Comm | 0.056062 | 0.056062 | 0.056062 | 0.0 | 0.58 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.01 Other | | 0.1495 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147066 ave 147066 max 147066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147066 Ave neighs/atom = 1267.81 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833527 -3.0511541 -3.0511541 10.569803 3.0383751 -1.8147968 30.485832 -3.0511541 0 833600 -3.0515131 -3.0515131 0.21849607 -0.60782892 -0.17654717 1.4398643 -3.0515131 0 833700 -3.0515166 -3.0515166 -0.06179441 -0.0064112389 -0.39264732 0.21367533 -3.0515166 0 833800 -3.0515169 -3.0515169 -0.038832222 -0.052758058 -0.037554843 -0.026183764 -3.0515169 0 833900 -3.0515169 -3.0515169 0.048444173 0.04536058 -0.00067714589 0.10064908 -3.0515169 0 834000 -3.0515169 -3.0515169 -0.00018776282 -0.00055658675 -0.000783813 0.00077711129 -3.0515169 0 834100 -3.0515169 -3.0515169 -0.00036627867 -0.00044753321 -0.00010189251 -0.00054941028 -3.0515169 0 834199 -3.0515169 -3.0515169 1.9597185e-06 2.3608864e-06 1.570316e-06 1.9479533e-06 -3.0515169 0 Loop time of 12.5406 on 1 procs for 672 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 = -3.05115411442 -3.05151694748 -3.05151694748 Force two-norm initial, final = 0.0435819 5.24375e-09 Force max component initial, final = 0.0417321 3.2341e-09 Final line search alpha, max atom move = 1 3.2341e-09 Iterations, force evaluations = 672 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.25 | 12.25 | 12.25 | 0.0 | 97.69 Neigh | 0.023143 | 0.023143 | 0.023143 | 0.0 | 0.18 Comm | 0.072616 | 0.072616 | 0.072616 | 0.0 | 0.58 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.01 Other | | 0.1934 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146978 ave 146978 max 146978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146978 Ave neighs/atom = 1267.05 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 : 834199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834199 -3.0486178 -3.0486178 10.618774 1.6551535 -1.0812275 31.282395 -3.0486178 0 834200 -3.0486382 -3.0486382 -6.5109137 -7.3468204 -7.9563672 -4.2295534 -3.0486382 0 834300 -3.0489871 -3.0489871 -0.26358561 -0.13691834 -0.37512847 -0.27871002 -3.0489871 0 834400 -3.0489884 -3.0489884 -0.0016868556 0.012321093 -0.020046726 0.0026650659 -3.0489884 0 834500 -3.0489885 -3.0489885 0.082930356 0.10756233 0.04841829 0.092810449 -3.0489885 0 834600 -3.0489885 -3.0489885 0.00076209539 0.00080962267 -0.00512471 0.0066013735 -3.0489885 0 834700 -3.0489885 -3.0489885 -0.00066879894 -0.00099213293 -0.00025656501 -0.00075769888 -3.0489885 0 834800 -3.0489885 -3.0489885 2.3288233e-05 9.7044266e-05 1.4422272e-05 -4.1601837e-05 -3.0489885 0 834861 -3.0489885 -3.0489885 3.5165955e-06 3.8772643e-07 9.3424822e-06 8.1957777e-07 -3.0489885 0 Loop time of 12.3598 on 1 procs for 662 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 = -3.04861784966 -3.04898848513 -3.04898848513 Force two-norm initial, final = 0.0444986 1.2956e-08 Force max component initial, final = 0.0428483 1.28042e-08 Final line search alpha, max atom move = 1 1.28042e-08 Iterations, force evaluations = 662 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.083 | 12.083 | 12.083 | 0.0 | 97.76 Neigh | 0.016073 | 0.016073 | 0.016073 | 0.0 | 0.13 Comm | 0.071396 | 0.071396 | 0.071396 | 0.0 | 0.58 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.01 Other | | 0.1887 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146962 ave 146962 max 146962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146962 Ave neighs/atom = 1266.91 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834861 -3.046288 -3.046288 10.017122 0.54636953 -0.59812084 30.103117 -3.046288 0 834900 -3.0466067 -3.0466067 0.25071003 -1.0027073 3.1384921 -1.3836546 -3.0466067 0 835000 -3.0466238 -3.0466238 0.030531868 -0.39246208 0.39096983 0.093087848 -3.0466238 0 835100 -3.0466254 -3.0466254 -0.076109394 -0.10762486 -0.17395438 0.05325106 -3.0466254 0 835200 -3.0466256 -3.0466256 -0.07158771 -0.014444535 -0.035293614 -0.16502498 -3.0466256 0 835300 -3.0466256 -3.0466256 0.048953254 0.076302546 0.067111371 0.0034458469 -3.0466256 0 835400 -3.0466256 -3.0466256 0.008627989 0.0055274131 -0.0049147875 0.025271341 -3.0466256 0 835500 -3.0466256 -3.0466256 -0.0034072298 -0.0059193625 -0.0044633581 0.00016103119 -3.0466256 0 835568 -3.0466256 -3.0466256 4.5201245e-06 5.881845e-06 4.6023246e-07 7.2182961e-06 -3.0466256 0 Loop time of 13.0231 on 1 procs for 707 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04628796057 -3.04662564519 -3.04662564519 Force two-norm initial, final = 0.0427344 1.64987e-07 Force max component initial, final = 0.0412591 3.73474e-08 Final line search alpha, max atom move = 0.5 1.86737e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.732 | 12.732 | 12.732 | 0.0 | 97.77 Neigh | 0.013437 | 0.013437 | 0.013437 | 0.0 | 0.10 Comm | 0.074765 | 0.074765 | 0.074765 | 0.0 | 0.57 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.01 Other | | 0.2014 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146822 ave 146822 max 146822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146822 Ave neighs/atom = 1265.71 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 : 835568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835568 -3.0442178 -3.0442178 9.0422429 -0.26421537 -0.3034069 27.694351 -3.0442178 0 835600 -3.0444868 -3.0444868 1.129078 1.2575671 0.20255285 1.9271142 -3.0444868 0 835700 -3.0444966 -3.0444966 0.74921131 1.121911 0.68509709 0.4406259 -3.0444966 0 835800 -3.0444989 -3.0444989 -0.42317982 -0.70568981 -0.53618904 -0.027660605 -3.0444989 0 835900 -3.0445004 -3.0445004 0.090852085 0.11421337 -0.04567107 0.20401396 -3.0445004 0 836000 -3.0445018 -3.0445018 0.045808886 -0.1619149 0.053229584 0.24611197 -3.0445018 0 836100 -3.044502 -3.044502 0.010557309 0.054056215 -0.020169649 -0.0022146398 -3.044502 0 836200 -3.0445021 -3.0445021 0.001699656 0.010089348 -0.012979699 0.0079893192 -3.0445021 0 836300 -3.0445021 -3.0445021 0.0055581175 0.0035798686 0.0054121527 0.0076823313 -3.0445021 0 836400 -3.0445021 -3.0445021 0.00029135111 0.00017206419 0.00038067987 0.00032130927 -3.0445021 0 836500 -3.0445021 -3.0445021 3.0278037e-05 2.5646292e-05 4.4086755e-05 2.1101062e-05 -3.0445021 0 836575 -3.0445021 -3.0445021 2.9475598e-06 7.6108311e-06 1.1518913e-07 1.1166592e-06 -3.0445021 0 Loop time of 18.5889 on 1 procs for 1007 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04421781722 -3.04450213243 -3.04450213243 Force two-norm initial, final = 0.0392894 1.09486e-08 Force max component initial, final = 0.0379814 1.0445e-08 Final line search alpha, max atom move = 1 1.0445e-08 Iterations, force evaluations = 1007 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.174 | 18.174 | 18.174 | 0.0 | 97.77 Neigh | 0.01896 | 0.01896 | 0.01896 | 0.0 | 0.10 Comm | 0.1074 | 0.1074 | 0.1074 | 0.0 | 0.58 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.01 Other | | 0.2874 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146602 ave 146602 max 146602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146602 Ave neighs/atom = 1263.81 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836575 -3.0424221 -3.0424221 7.9195487 -0.74882054 -0.12708514 24.634552 -3.0424221 0 836600 -3.0426255 -3.0426255 -0.21552246 -0.51437834 -0.75357009 0.62138104 -3.0426255 0 836700 -3.0426474 -3.0426474 -0.0085807021 -0.074837032 0.10964402 -0.060549097 -3.0426474 0 836800 -3.0426475 -3.0426475 0.033046835 0.03924208 0.053692696 0.0062057279 -3.0426475 0 836900 -3.0426476 -3.0426476 0.010139419 0.015119736 0.012081883 0.0032166381 -3.0426476 0 837000 -3.0426476 -3.0426476 -0.0011968744 -0.002109079 -0.0013968176 -8.4726575e-05 -3.0426476 0 837100 -3.0426476 -3.0426476 7.8322203e-05 2.8361488e-05 0.00018279264 2.3812478e-05 -3.0426476 0 837200 -3.0426476 -3.0426476 2.4314317e-05 -2.1688134e-06 7.6911723e-05 -1.7999599e-06 -3.0426476 0 837279 -3.0426476 -3.0426476 -7.8256728e-06 -4.8560557e-06 -5.6551631e-06 -1.29658e-05 -3.0426476 0 Loop time of 13.0024 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04242209885 -3.04264755099 -3.04264755099 Force two-norm initial, final = 0.03495 2.25559e-08 Force max component initial, final = 0.033805 1.77922e-08 Final line search alpha, max atom move = 0.5 8.89609e-09 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.718 | 12.718 | 12.718 | 0.0 | 97.81 Neigh | 0.00858 | 0.00858 | 0.00858 | 0.0 | 0.07 Comm | 0.074553 | 0.074553 | 0.074553 | 0.0 | 0.57 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 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: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146470 ave 146470 max 146470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146470 Ave neighs/atom = 1262.67 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 : 837279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837279 -3.0426478 -3.0426478 -0.0010212708 -0.00021986128 0.00036124465 -0.0032051957 -3.0426478 0 837300 -3.0426478 -3.0426478 -8.7410611e-05 -3.4932868e-07 -0.00018044488 -8.1437629e-05 -3.0426478 0 837400 -3.0426478 -3.0426478 -1.2759018e-05 -2.817138e-05 -7.3537521e-07 -9.3702989e-06 -3.0426478 0 837500 -3.0426478 -3.0426478 -2.1457443e-07 -1.5710398e-08 -4.444382e-07 -1.8357469e-07 -3.0426478 0 837600 -3.0426478 -3.0426478 -2.1665631e-09 -1.3461809e-09 -2.5346216e-09 -2.6188867e-09 -3.0426478 0 837671 -3.0426478 -3.0426478 -4.1042017e-11 -1.1703061e-10 -9.7341713e-11 9.1246272e-11 -3.0426478 0 Loop time of 7.29942 on 1 procs for 392 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 = -3.04264781373 -3.04264781374 -3.04264781374 Force two-norm initial, final = 4.57887e-06 3.4099e-13 Force max component initial, final = 4.40073e-06 1.60683e-13 Final line search alpha, max atom move = 0.5 8.03414e-14 Iterations, force evaluations = 392 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1435 | 7.1435 | 7.1435 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041943 | 0.041943 | 0.041943 | 0.0 | 0.57 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.01 Other | | 0.1135 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146475 ave 146475 max 146475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146475 Ave neighs/atom = 1262.72 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 : 837671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837671 -3.040896 -3.040896 6.7491822 -1.0129781 -0.039212429 21.299737 -3.040896 0 837700 -3.0410521 -3.0410521 1.0649378 1.9965566 0.23926498 0.95899189 -3.0410521 0 837800 -3.0410631 -3.0410631 -0.61947108 -0.38894651 -0.88495541 -0.58451133 -3.0410631 0 837900 -3.041065 -3.041065 -0.26910361 -0.2969867 -0.23328871 -0.27703544 -3.041065 0 838000 -3.0410657 -3.0410657 -0.00093469337 -0.088029954 0.086232536 -0.0010066619 -3.0410657 0 838100 -3.0410659 -3.0410659 0.011107928 0.019184094 0.0019105696 0.012229119 -3.0410659 0 838200 -3.0410659 -3.0410659 -0.0011813353 -0.0013783926 -0.0017202272 -0.00044538609 -3.0410659 0 838300 -3.0410659 -3.0410659 0.00027655776 -0.00020259617 -2.3627162e-05 0.0010558966 -3.0410659 0 838375 -3.0410659 -3.0410659 -2.4399062e-05 1.4838264e-06 -3.1660944e-06 -7.1514919e-05 -3.0410659 0 Loop time of 13.0289 on 1 procs for 704 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 = -3.04089598572 -3.04106588562 -3.04106588562 Force two-norm initial, final = 0.0302308 1.56065e-07 Force max component initial, final = 0.0292445 9.81894e-08 Final line search alpha, max atom move = 0.5 4.90947e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.742 | 12.742 | 12.742 | 0.0 | 97.80 Neigh | 0.0091932 | 0.0091932 | 0.0091932 | 0.0 | 0.07 Comm | 0.075736 | 0.075736 | 0.075736 | 0.0 | 0.58 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.01 Other | | 0.2011 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146466 ave 146466 max 146466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146466 Ave neighs/atom = 1262.64 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 : 838375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838375 -3.0396265 -3.0396265 5.6176243 -1.084482 0.014102555 17.923252 -3.0396265 0 838400 -3.0397361 -3.0397361 0.13178789 -0.80047945 -0.010691218 1.2065343 -3.0397361 0 838500 -3.0397462 -3.0397462 0.43056966 -0.14897744 0.25580856 1.1848779 -3.0397462 0 838600 -3.0397481 -3.0397481 0.048383468 0.086152444 -0.071115097 0.13011306 -3.0397481 0 838700 -3.0397481 -3.0397481 0.029318089 0.00094110805 -0.00098838908 0.088001549 -3.0397481 0 838800 -3.0397482 -3.0397482 -0.010919028 -0.04619354 0.015432957 -0.0019965013 -3.0397482 0 838900 -3.0397482 -3.0397482 -0.046336438 -0.052838825 -0.046334765 -0.039835726 -3.0397482 0 839000 -3.0397482 -3.0397482 -0.0052285073 0.0095041968 -0.013183119 -0.012006599 -3.0397482 0 839081 -3.0397482 -3.0397482 3.1567921e-07 -7.3883603e-07 4.2352631e-06 -2.5493894e-06 -3.0397482 0 Loop time of 13.0235 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03962651952 -3.03974820957 -3.03974820957 Force two-norm initial, final = 0.0254508 3.20224e-07 Force max component initial, final = 0.0246203 7.93461e-08 Final line search alpha, max atom move = 0.5 3.96731e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.729 | 12.729 | 12.729 | 0.0 | 97.74 Neigh | 0.01729 | 0.01729 | 0.01729 | 0.0 | 0.13 Comm | 0.076071 | 0.076071 | 0.076071 | 0.0 | 0.58 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 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: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146546 ave 146546 max 146546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146546 Ave neighs/atom = 1263.33 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 : 839081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839081 -3.0385998 -3.0385998 4.5185685 -1.0462803 0.027379779 14.574606 -3.0385998 0 839100 -3.0386713 -3.0386713 -0.48503776 -0.69775119 -0.78622198 0.028859898 -3.0386713 0 839200 -3.0386812 -3.0386812 -0.06699588 -0.13032944 -0.45139482 0.38073662 -3.0386812 0 839300 -3.0386817 -3.0386817 -0.013721383 -0.0038817657 0.0034980911 -0.040780475 -3.0386817 0 839400 -3.0386818 -3.0386818 -0.0094307403 -0.013586008 -0.019778327 0.005072114 -3.0386818 0 839500 -3.0386818 -3.0386818 0.0053173643 0.0079037173 0.0048409907 0.0032073849 -3.0386818 0 839600 -3.0386818 -3.0386818 -0.000494515 0.00019117404 -0.00031081791 -0.0013639011 -3.0386818 0 839700 -3.0386818 -3.0386818 -9.6041499e-06 -1.122457e-05 -3.5297111e-05 1.7709231e-05 -3.0386818 0 839788 -3.0386818 -3.0386818 2.9686047e-09 -5.7388729e-08 8.2510732e-08 -1.6216189e-08 -3.0386818 0 Loop time of 13.3445 on 1 procs for 707 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03859981483 -3.03868178288 -3.03868178288 Force two-norm initial, final = 0.0207107 2.76583e-09 Force max component initial, final = 0.0200287 5.59292e-10 Final line search alpha, max atom move = 0.5 2.79646e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.043 | 13.043 | 13.043 | 0.0 | 97.74 Neigh | 0.015073 | 0.015073 | 0.015073 | 0.0 | 0.11 Comm | 0.077363 | 0.077363 | 0.077363 | 0.0 | 0.58 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.01 Other | | 0.208 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146476 ave 146476 max 146476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146476 Ave neighs/atom = 1262.72 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 : 839788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839788 -3.0378025 -3.0378025 3.5168052 -0.87436498 0.039500415 11.38528 -3.0378025 0 839800 -3.037843 -3.037843 0.3475777 -0.49987968 1.3569072 0.18570559 -3.037843 0 839900 -3.0378529 -3.0378529 -0.27328069 -0.18236273 -0.32104825 -0.31643108 -3.0378529 0 840000 -3.0378533 -3.0378533 -0.018415942 -0.031435582 0.044148915 -0.067961159 -3.0378533 0 840100 -3.0378534 -3.0378534 0.03100262 0.060791603 0.018651316 0.013564942 -3.0378534 0 840200 -3.0378534 -3.0378534 0.00023973899 -0.00046253395 -0.00085775331 0.0020395042 -3.0378534 0 840266 -3.0378534 -3.0378534 -3.3644081e-06 1.5579369e-05 -0.00011200104 8.6328444e-05 -3.0378534 0 Loop time of 8.86162 on 1 procs for 478 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 = -3.03780252031 -3.03785337178 -3.03785337178 Force two-norm initial, final = 0.0161835 2.27228e-07 Force max component initial, final = 0.0156512 1.54005e-07 Final line search alpha, max atom move = 1 1.54005e-07 Iterations, force evaluations = 478 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6629 | 8.6629 | 8.6629 | 0.0 | 97.76 Neigh | 0.0084813 | 0.0084813 | 0.0084813 | 0.0 | 0.10 Comm | 0.051815 | 0.051815 | 0.051815 | 0.0 | 0.58 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.01 Other | | 0.1377 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146292 ave 146292 max 146292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146292 Ave neighs/atom = 1261.14 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 : 840266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840266 -3.0372226 -3.0372226 2.5368317 -0.68541568 0.030374281 8.2655364 -3.0372226 0 840300 -3.0372474 -3.0372474 0.14392912 0.44330833 0.12084585 -0.13236683 -3.0372474 0 840400 -3.0372502 -3.0372502 0.087171994 0.23323087 -0.2168417 0.24512682 -3.0372502 0 840500 -3.0372503 -3.0372503 0.007847724 0.03485356 -0.0042070306 -0.0071033571 -3.0372503 0 840600 -3.0372503 -3.0372503 0.0017759441 0.0030649522 -0.00078159904 0.0030444791 -3.0372503 0 840687 -3.0372503 -3.0372503 0.00033887924 0.00010092825 0.00017419172 0.00074151776 -3.0372503 0 Loop time of 7.65977 on 1 procs for 421 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 = -3.03722261474 -3.03725034094 -3.03725034094 Force two-norm initial, final = 0.0117603 1.20593e-06 Force max component initial, final = 0.0113657 1.01964e-06 Final line search alpha, max atom move = 1 1.01964e-06 Iterations, force evaluations = 421 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4854 | 7.4854 | 7.4854 | 0.0 | 97.72 Neigh | 0.010259 | 0.010259 | 0.010259 | 0.0 | 0.13 Comm | 0.044872 | 0.044872 | 0.044872 | 0.0 | 0.59 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.01 Other | | 0.1186 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146317 ave 146317 max 146317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146317 Ave neighs/atom = 1261.35 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 : 840687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840687 -3.036851 -3.036851 1.6126444 -0.47013033 0.020241159 5.2878223 -3.036851 0 840700 -3.0368608 -3.0368608 0.46931029 1.2288097 -0.77698319 0.95610438 -3.0368608 0 840800 -3.036863 -3.036863 -0.012911321 -0.0055398054 -0.018612713 -0.014581444 -3.036863 0 840900 -3.0368631 -3.0368631 0.00011920556 -7.6010337e-05 0.00055688343 -0.00012325642 -3.0368631 0 841000 -3.0368631 -3.0368631 2.5713492e-05 2.7070621e-05 1.1535984e-05 3.853387e-05 -3.0368631 0 841100 -3.0368631 -3.0368631 5.2652023e-06 6.813919e-06 -1.743796e-05 2.6419648e-05 -3.0368631 0 841200 -3.0368631 -3.0368631 4.3417433e-07 5.260691e-06 -3.6849504e-08 -3.9213185e-06 -3.0368631 0 841300 -3.0368631 -3.0368631 -7.4123773e-08 -5.7010045e-08 -2.3440413e-07 6.9042852e-08 -3.0368631 0 841400 -3.0368631 -3.0368631 -9.721651e-10 -1.1844085e-09 -1.005239e-09 -7.2684776e-10 -3.0368631 0 841407 -3.0368631 -3.0368631 -9.2413073e-10 -1.7838362e-09 1.6012687e-09 -2.5898247e-09 -3.0368631 0 Loop time of 13.2399 on 1 procs for 720 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03685097148 -3.03686306725 -3.03686306725 Force two-norm initial, final = 0.0075378 5.51022e-12 Force max component initial, final = 0.00727258 3.56192e-12 Final line search alpha, max atom move = 0.5 1.78096e-12 Iterations, force evaluations = 720 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.954 | 12.954 | 12.954 | 0.0 | 97.84 Neigh | 0.0059659 | 0.0059659 | 0.0059659 | 0.0 | 0.05 Comm | 0.075971 | 0.075971 | 0.075971 | 0.0 | 0.57 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.01 Other | | 0.2027 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146285 ave 146285 max 146285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146285 Ave neighs/atom = 1261.08 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841407 -3.0366821 -3.0366821 0.73971441 -0.19820195 0.013003713 2.4043415 -3.0366821 0 841500 -3.0366853 -3.0366853 -0.02449494 -0.017438964 -0.018957263 -0.037088594 -3.0366853 0 841600 -3.0366854 -3.0366854 0.0018274668 0.036595682 0.054417183 -0.085530465 -3.0366854 0 841700 -3.0366854 -3.0366854 0.00054050368 0.00078184318 0.001247894 -0.00040822612 -3.0366854 0 841762 -3.0366854 -3.0366854 -7.6416021e-06 -1.1819349e-05 -5.0940191e-06 -6.0114385e-06 -3.0366854 0 Loop time of 6.5247 on 1 procs for 355 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 = -3.03668205825 -3.036685394 -3.036685394 Force two-norm initial, final = 0.00345882 2.41799e-07 Force max component initial, final = 0.00330723 6.46517e-08 Final line search alpha, max atom move = 0.5 3.23259e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3865 | 6.3865 | 6.3865 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037732 | 0.037732 | 0.037732 | 0.0 | 0.58 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.01 Other | | 0.1 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146246 ave 146246 max 146246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146246 Ave neighs/atom = 1260.74 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 : 841762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841762 -3.0367131 -3.0367131 -0.11931905 0.03955586 -0.011817488 -0.38569553 -3.0367131 0 841800 -3.0367141 -3.0367141 -0.110399 -0.17894766 -0.056140392 -0.096108942 -3.0367141 0 841900 -3.0367142 -3.0367142 -0.041359876 -0.027392694 -0.012978095 -0.08370884 -3.0367142 0 842000 -3.0367142 -3.0367142 -0.000694633 0.0038085327 0.0011131344 -0.0070055661 -3.0367142 0 842100 -3.0367142 -3.0367142 0.00018765234 0.00053457635 0.00036685385 -0.00033847317 -3.0367142 0 842121 -3.0367142 -3.0367142 -8.788047e-07 2.0304933e-06 8.467156e-06 -1.3134063e-05 -3.0367142 0 Loop time of 6.64252 on 1 procs for 359 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 = -3.03671313751 -3.03671418295 -3.03671418295 Force two-norm initial, final = 0.000756234 7.6865e-08 Force max component initial, final = 0.000530566 1.80673e-08 Final line search alpha, max atom move = 0.5 9.03367e-09 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5013 | 6.5013 | 6.5013 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038163 | 0.038163 | 0.038163 | 0.0 | 0.57 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.01 Other | | 0.1025 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146193 ave 146193 max 146193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146193 Ave neighs/atom = 1260.28 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 : 842121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842121 -3.036945 -3.036945 -0.94300822 0.27561308 -0.023802567 -3.0808352 -3.036945 0 842200 -3.0369499 -3.0369499 -0.13812901 -0.18987364 -0.18955999 -0.034953384 -3.0369499 0 842300 -3.0369499 -3.0369499 0.0013709406 -0.0013504867 -0.0020847578 0.0075480665 -3.0369499 0 842400 -3.0369499 -3.0369499 7.4857205e-05 0.00047538513 -0.0015933832 0.0013425697 -3.0369499 0 842477 -3.0369499 -3.0369499 -8.1389534e-07 -2.092857e-06 -2.7206911e-07 -7.6759931e-08 -3.0369499 0 Loop time of 6.61298 on 1 procs for 356 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 = -3.03694497822 -3.03694994848 -3.03694994848 Force two-norm initial, final = 0.00440926 1.08821e-07 Force max component initial, final = 0.00423798 2.35471e-08 Final line search alpha, max atom move = 0.5 1.17736e-08 Iterations, force evaluations = 356 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4733 | 6.4733 | 6.4733 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037938 | 0.037938 | 0.037938 | 0.0 | 0.57 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.01 Other | | 0.1012 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146225 ave 146225 max 146225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146225 Ave neighs/atom = 1260.56 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 : 842477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842477 -3.0373815 -3.0373815 -1.7622143 0.49718993 -0.04482954 -5.7390034 -3.0373815 0 842500 -3.0373944 -3.0373944 0.42220365 0.11448956 0.28978052 0.86234087 -3.0373944 0 842600 -3.0373963 -3.0373963 -0.29151438 -0.31519091 -0.46135797 -0.097994241 -3.0373963 0 842700 -3.0373965 -3.0373965 0.0019568098 0.01342995 0.028458503 -0.036018024 -3.0373965 0 842800 -3.0373966 -3.0373966 0.015620515 0.0018607832 0.005695841 0.039304921 -3.0373966 0 842900 -3.0373966 -3.0373966 0.010410008 0.039923268 -0.0067081093 -0.0019851339 -3.0373966 0 843000 -3.0373966 -3.0373966 1.3925127e-05 0.00032368477 -0.00031990569 3.7996304e-05 -3.0373966 0 843100 -3.0373966 -3.0373966 -0.00028237102 -0.00024758037 -0.00072114996 0.00012161726 -3.0373966 0 843200 -3.0373966 -3.0373966 -9.0085545e-05 -6.5872758e-06 -9.3235044e-05 -0.00017043431 -3.0373966 0 843300 -3.0373966 -3.0373966 4.0241549e-05 6.858862e-05 4.97803e-05 2.3557282e-06 -3.0373966 0 843400 -3.0373966 -3.0373966 1.1460965e-05 -1.450699e-05 4.4871615e-06 4.4402722e-05 -3.0373966 0 843432 -3.0373966 -3.0373966 -5.7624245e-06 2.565455e-06 -5.7071887e-06 -1.414554e-05 -3.0373966 0 Loop time of 17.6656 on 1 procs for 955 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03738151591 -3.03739658259 -3.03739658259 Force two-norm initial, final = 0.00817217 2.34713e-08 Force max component initial, final = 0.00789391 1.94569e-08 Final line search alpha, max atom move = 1 1.94569e-08 Iterations, force evaluations = 955 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.286 | 17.286 | 17.286 | 0.0 | 97.85 Neigh | 0.004214 | 0.004214 | 0.004214 | 0.0 | 0.02 Comm | 0.10157 | 0.10157 | 0.10157 | 0.0 | 0.57 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.01 Other | | 0.2727 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146260 ave 146260 max 146260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146260 Ave neighs/atom = 1260.86 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843432 -3.0380298 -3.0380298 -2.5786581 0.67742369 -0.057073926 -8.3563241 -3.0380298 0 843500 -3.0380603 -3.0380603 -0.4758512 -0.37352186 -0.58535357 -0.46867819 -3.0380603 0 843600 -3.0380611 -3.0380611 0.027490191 0.015177147 -0.027342269 0.094635693 -3.0380611 0 843700 -3.0380612 -3.0380612 0.0095213849 0.058687101 -0.0086966871 -0.021426259 -3.0380612 0 843800 -3.0380612 -3.0380612 -0.00092050237 -0.00045246762 0.0011731357 -0.0034821752 -3.0380612 0 843900 -3.0380612 -3.0380612 0.0027587845 -0.00027859972 0.003845597 0.0047093564 -3.0380612 0 844000 -3.0380612 -3.0380612 -4.9619132e-05 -7.6274883e-05 -5.4664789e-05 -1.7917725e-05 -3.0380612 0 844100 -3.0380612 -3.0380612 2.2139953e-06 2.7400521e-06 3.9563756e-06 -5.4441761e-08 -3.0380612 0 844138 -3.0380612 -3.0380612 -4.1842828e-10 -2.944568e-09 6.731759e-09 -5.0424758e-09 -3.0380612 0 Loop time of 13.0318 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03802979605 -3.03806121255 -3.03806121255 Force two-norm initial, final = 0.0118823 8.08989e-10 Force max component initial, final = 0.0114923 1.82113e-10 Final line search alpha, max atom move = 0.5 9.10564e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.752 | 12.752 | 12.752 | 0.0 | 97.85 Neigh | 0.0045011 | 0.0045011 | 0.0045011 | 0.0 | 0.03 Comm | 0.074663 | 0.074663 | 0.074663 | 0.0 | 0.57 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.01 Other | | 0.1994 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146528 ave 146528 max 146528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146528 Ave neighs/atom = 1263.17 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844138 -3.0389002 -3.0389002 -3.3904097 0.81396704 -0.055515731 -10.92968 -3.0389002 0 844200 -3.0389528 -3.0389528 -0.66324071 -0.79551231 -0.7439571 -0.45025273 -3.0389528 0 844300 -3.0389544 -3.0389544 0.050869223 0.072245074 0.067076677 0.013285918 -3.0389544 0 844400 -3.0389544 -3.0389544 -0.0058737853 -0.015786172 -0.013546402 0.011711218 -3.0389544 0 844500 -3.0389544 -3.0389544 -0.0043880194 -0.0050401009 -0.0048922608 -0.0032316963 -3.0389544 0 844600 -3.0389544 -3.0389544 -0.0011264402 -0.0010157114 -0.001119137 -0.0012444721 -3.0389544 0 844656 -3.0389544 -3.0389544 0.00016592652 8.7775252e-05 5.2021086e-05 0.00035798323 -3.0389544 0 Loop time of 9.61512 on 1 procs for 518 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 = -3.03890017292 -3.03895439479 -3.03895439479 Force two-norm initial, final = 0.0155301 5.12922e-07 Force max component initial, final = 0.015028 4.92214e-07 Final line search alpha, max atom move = 1 4.92214e-07 Iterations, force evaluations = 518 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4075 | 9.4075 | 9.4075 | 0.0 | 97.84 Neigh | 0.0042741 | 0.0042741 | 0.0042741 | 0.0 | 0.04 Comm | 0.055117 | 0.055117 | 0.055117 | 0.0 | 0.57 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.01 Other | | 0.1475 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146660 ave 146660 max 146660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146660 Ave neighs/atom = 1264.31 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844656 -3.0400055 -3.0400055 -4.2170074 0.87200886 -0.045008747 -13.478022 -3.0400055 0 844700 -3.0400852 -3.0400852 0.35641118 -0.26615018 0.29116533 1.0442184 -3.0400852 0 844800 -3.040089 -3.040089 0.044487547 0.067785527 -0.031051592 0.096728706 -3.040089 0 844900 -3.0400891 -3.0400891 0.0069666403 -0.011462076 0.0068376738 0.025524323 -3.0400891 0 845000 -3.0400892 -3.0400892 0.0035838882 -0.0057900665 -0.0015659388 0.01810767 -3.0400892 0 845100 -3.0400892 -3.0400892 0.00021115563 9.3301245e-05 0.00051973479 2.0430847e-05 -3.0400892 0 845157 -3.0400892 -3.0400892 0.00010693905 -4.7207203e-07 -9.5567453e-06 0.00033084598 -3.0400892 0 Loop time of 9.35366 on 1 procs for 501 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 = -3.04000548015 -3.04008916655 -3.04008916655 Force two-norm initial, final = 0.0191374 4.71597e-07 Force max component initial, final = 0.0185265 4.54769e-07 Final line search alpha, max atom move = 1 4.54769e-07 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1512 | 9.1512 | 9.1512 | 0.0 | 97.83 Neigh | 0.0042543 | 0.0042543 | 0.0042543 | 0.0 | 0.05 Comm | 0.053477 | 0.053477 | 0.053477 | 0.0 | 0.57 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 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: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146739 ave 146739 max 146739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146739 Ave neighs/atom = 1264.99 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845157 -3.0413591 -3.0413591 -5.0408774 0.87763202 -0.028849171 -15.971415 -3.0413591 0 845200 -3.0414741 -3.0414741 3.0441132 3.4184473 2.8961291 2.8177631 -3.0414741 0 845300 -3.0414788 -3.0414788 -0.1734486 -0.19876904 -0.24760047 -0.0739763 -3.0414788 0 845400 -3.0414789 -3.0414789 -0.022236136 -0.039629717 -0.02736295 0.000284261 -3.0414789 0 845500 -3.0414789 -3.0414789 -0.0092737089 -0.01040628 -0.012380458 -0.0050343895 -3.0414789 0 845585 -3.0414789 -3.0414789 -9.7514148e-05 -0.00010153392 -8.9165019e-05 -0.0001018435 -3.0414789 0 Loop time of 7.90388 on 1 procs for 428 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 = -3.04135905034 -3.0414788831 -3.0414788831 Force two-norm initial, final = 0.0226671 3.22259e-07 Force max component initial, final = 0.0219459 1.3994e-07 Final line search alpha, max atom move = 0.5 6.99701e-08 Iterations, force evaluations = 428 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7254 | 7.7254 | 7.7254 | 0.0 | 97.74 Neigh | 0.010564 | 0.010564 | 0.010564 | 0.0 | 0.13 Comm | 0.046365 | 0.046365 | 0.046365 | 0.0 | 0.59 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.01 Other | | 0.1209 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146595 ave 146595 max 146595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146595 Ave neighs/atom = 1263.75 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845585 -3.0429737 -3.0429737 -5.8792971 0.74948747 0.0094320814 -18.396811 -3.0429737 0 845600 -3.0431107 -3.0431107 -0.62901953 3.0395482 -2.5186213 -2.4079854 -3.0431107 0 845700 -3.0431324 -3.0431324 0.3507775 0.25206957 0.032455536 0.7678074 -3.0431324 0 845800 -3.043135 -3.043135 -0.052908855 0.090643798 -0.080932737 -0.16843763 -3.043135 0 845900 -3.0431356 -3.0431356 -0.064818266 -0.035586855 -0.21579784 0.056929897 -3.0431356 0 846000 -3.0431358 -3.0431358 -0.041595512 0.0093250357 -0.10415099 -0.029960576 -3.0431358 0 846100 -3.0431358 -3.0431358 0.020248383 0.022185447 0.027017931 0.01154177 -3.0431358 0 846200 -3.0431358 -3.0431358 -0.017384512 -0.022137533 -0.011386431 -0.018629571 -3.0431358 0 846300 -3.0431358 -3.0431358 0.0024012044 0.0014068231 0.0017802352 0.004016555 -3.0431358 0 846400 -3.0431358 -3.0431358 -0.0036158678 -0.001617539 -0.0038917177 -0.0053383468 -3.0431358 0 846500 -3.0431358 -3.0431358 -0.00049248735 -0.00062004902 -0.00031751585 -0.00053989719 -3.0431358 0 846524 -3.0431358 -3.0431358 -3.5586078e-05 -5.1236172e-05 -5.6868752e-05 1.34669e-06 -3.0431358 0 Loop time of 17.7036 on 1 procs for 939 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04297370518 -3.04313581641 -3.04313581641 Force two-norm initial, final = 0.0260951 1.2777e-07 Force max component initial, final = 0.0252676 7.80737e-08 Final line search alpha, max atom move = 1 7.80737e-08 Iterations, force evaluations = 939 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.315 | 17.315 | 17.315 | 0.0 | 97.80 Neigh | 0.013435 | 0.013435 | 0.013435 | 0.0 | 0.08 Comm | 0.10199 | 0.10199 | 0.10199 | 0.0 | 0.58 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.01 Other | | 0.2717 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146621 ave 146621 max 146621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146621 Ave neighs/atom = 1263.97 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 : 846524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846524 -3.0448569 -3.0448569 -6.7083702 0.46052358 0.096481403 -20.682116 -3.0448569 0 846600 -3.0450594 -3.0450594 0.34041864 0.20999613 0.22265671 0.58860309 -3.0450594 0 846700 -3.0450639 -3.0450639 0.09431326 0.14072364 0.14547774 -0.003261609 -3.0450639 0 846800 -3.0450653 -3.0450653 0.066402047 0.090336115 0.10196335 0.0069066744 -3.0450653 0 846900 -3.0450658 -3.0450658 0.11422185 0.00079210966 0.20660754 0.13526591 -3.0450658 0 847000 -3.0450658 -3.0450658 -0.0042655541 -0.0079604224 0.0059134863 -0.010749726 -3.0450658 0 847100 -3.0450658 -3.0450658 -0.0015394208 -0.0024181007 -0.00043797799 -0.0017621836 -3.0450658 0 847200 -3.0450658 -3.0450658 0.00057581189 0.0021732074 -0.00010770543 -0.00033806632 -3.0450658 0 847300 -3.0450658 -3.0450658 0.00021683556 -5.4567481e-05 0.00019469831 0.00051037584 -3.0450658 0 847400 -3.0450658 -3.0450658 1.9885946e-05 3.4627024e-05 -0.00011132325 0.00013635407 -3.0450658 0 847500 -3.0450658 -3.0450658 -8.7160409e-08 -4.7866716e-08 -2.7754651e-07 6.3931994e-08 -3.0450658 0 847586 -3.0450658 -3.0450658 1.3995024e-09 1.3433824e-09 1.4569212e-09 1.3982036e-09 -3.0450658 0 Loop time of 19.8064 on 1 procs for 1062 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 = -3.0448568771 -3.04506584098 -3.04506584098 Force two-norm initial, final = 0.0293241 4.48643e-12 Force max component initial, final = 0.0283924 1.99907e-12 Final line search alpha, max atom move = 0.5 9.99536e-13 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.365 | 19.365 | 19.365 | 0.0 | 97.77 Neigh | 0.018732 | 0.018732 | 0.018732 | 0.0 | 0.09 Comm | 0.11494 | 0.11494 | 0.11494 | 0.0 | 0.58 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.01 Other | | 0.3065 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146765 ave 146765 max 146765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146765 Ave neighs/atom = 1265.22 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 : 847586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847586 -3.0470033 -3.0470033 -7.4544682 0.023881995 0.23952313 -22.62681 -3.0470033 0 847600 -3.0472109 -3.0472109 6.7338182 6.1820857 6.942062 7.0773069 -3.0472109 0 847700 -3.047255 -3.047255 -0.4569594 0.12324171 -0.85745035 -0.63666957 -3.047255 0 847800 -3.0472592 -3.0472592 0.049762839 -0.040944245 0.22522515 -0.03499239 -3.0472592 0 847900 -3.0472593 -3.0472593 0.043067997 0.089185309 -0.027231079 0.067249761 -3.0472593 0 848000 -3.0472594 -3.0472594 -0.01677237 -0.086148918 -0.069015446 0.10484725 -3.0472594 0 848100 -3.0472594 -3.0472594 0.00050980834 0.00059475412 0.00087504607 5.9624843e-05 -3.0472594 0 848200 -3.0472594 -3.0472594 -0.00049926299 -0.00043167046 -0.00032900927 -0.00073710922 -3.0472594 0 848293 -3.0472594 -3.0472594 1.7657623e-07 -1.3532267e-07 3.4294829e-07 3.2210307e-07 -3.0472594 0 Loop time of 13.0322 on 1 procs for 707 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 = -3.04700331644 -3.04725937016 -3.04725937016 Force two-norm initial, final = 0.0320845 1.89219e-08 Force max component initial, final = 0.0310448 4.05708e-09 Final line search alpha, max atom move = 0.5 2.02854e-09 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.736 | 12.736 | 12.736 | 0.0 | 97.73 Neigh | 0.019652 | 0.019652 | 0.019652 | 0.0 | 0.15 Comm | 0.075792 | 0.075792 | 0.075792 | 0.0 | 0.58 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.01 Other | | 0.1999 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147012 ave 147012 max 147012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147012 Ave neighs/atom = 1267.34 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 : 848293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848293 -3.0493815 -3.0493815 -8.0434594 -0.62832039 0.51513354 -24.017191 -3.0493815 0 848300 -3.0495824 -3.0495824 -1.3040496 -6.3972243 -3.3819045 5.8669801 -3.0495824 0 848400 -3.0496737 -3.0496737 1.0764675 0.78838112 1.9540962 0.48692517 -3.0496737 0 848500 -3.0496769 -3.0496769 0.07880521 -0.050667972 0.15868189 0.12840171 -3.0496769 0 848600 -3.0496769 -3.0496769 0.0038278681 -0.060131882 0.028046064 0.043569422 -3.0496769 0 848700 -3.049677 -3.049677 0.0793345 0.12839972 0.058635553 0.050968231 -3.049677 0 848800 -3.049677 -3.049677 -0.00020538823 -0.00048085105 0.00013064349 -0.00026595714 -3.049677 0 848900 -3.049677 -3.049677 -4.4897108e-05 -4.9463328e-05 -3.5139889e-05 -5.0088109e-05 -3.049677 0 848996 -3.049677 -3.049677 -4.9520568e-08 -1.5136029e-07 1.353467e-07 -1.3254811e-07 -3.049677 0 Loop time of 13.2419 on 1 procs for 703 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04938152385 -3.04967701254 -3.04967701254 Force two-norm initial, final = 0.034086 2.20304e-09 Force max component initial, final = 0.0329326 4.78201e-10 Final line search alpha, max atom move = 0.5 2.39101e-10 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.94 | 12.94 | 12.94 | 0.0 | 97.72 Neigh | 0.019603 | 0.019603 | 0.019603 | 0.0 | 0.15 Comm | 0.076677 | 0.076677 | 0.076677 | 0.0 | 0.58 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.01 Other | | 0.2045 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147133 ave 147133 max 147133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147133 Ave neighs/atom = 1268.39 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 : 848996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848996 -3.051914 -3.051914 -8.3623258 -1.5234708 0.93814927 -24.501656 -3.051914 0 849000 -3.0521121 -3.0521121 -5.8391675 4.9120909 -4.8706305 -17.558963 -3.0521121 0 849100 -3.0522282 -3.0522282 0.15205904 -0.18881355 0.14849598 0.49649468 -3.0522282 0 849200 -3.0522284 -3.0522284 -0.13260812 -0.2163951 -0.15033231 -0.031096934 -3.0522284 0 849300 -3.0522285 -3.0522285 0.013128932 0.0055556473 0.0027587254 0.031072423 -3.0522285 0 849400 -3.0522285 -3.0522285 -0.0014239271 -0.0046168678 -0.0022046657 0.0025497522 -3.0522285 0 849500 -3.0522285 -3.0522285 -6.65394e-05 -0.00010158533 -9.6042363e-05 -1.9905028e-06 -3.0522285 0 849600 -3.0522285 -3.0522285 -0.00012383941 -0.00010274612 -0.00018081646 -8.7955644e-05 -3.0522285 0 849700 -3.0522285 -3.0522285 1.4222801e-08 -7.1406022e-07 5.6122492e-07 1.9550371e-07 -3.0522285 0 849702 -3.0522285 -3.0522285 -4.4236046e-09 -3.9074057e-08 2.0586137e-08 5.2171064e-09 -3.0522285 0 Loop time of 13.1584 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05191399879 -3.05222847324 -3.05222847324 Force two-norm initial, final = 0.0348585 4.97271e-10 Force max component initial, final = 0.0335757 1.08522e-10 Final line search alpha, max atom move = 0.5 5.42611e-11 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.859 | 12.859 | 12.859 | 0.0 | 97.72 Neigh | 0.020253 | 0.020253 | 0.020253 | 0.0 | 0.15 Comm | 0.076158 | 0.076158 | 0.076158 | 0.0 | 0.58 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.01 Other | | 0.2023 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147157 ave 147157 max 147157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147157 Ave neighs/atom = 1268.59 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 : 849702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849702 -3.0544541 -3.0544541 -8.2107228 -2.6436636 1.6018801 -23.590385 -3.0544541 0 849800 -3.0547432 -3.0547432 1.6524953 1.3397363 1.9875523 1.6301974 -3.0547432 0 849900 -3.0547508 -3.0547508 -0.25086061 -0.17058722 -0.21051095 -0.37148367 -3.0547508 0 850000 -3.0547511 -3.0547511 0.03063846 0.03339953 -0.0095762855 0.068092135 -3.0547511 0 850100 -3.0547512 -3.0547512 -0.011109315 0.0012351046 -0.031018372 -0.003544679 -3.0547512 0 850200 -3.0547512 -3.0547512 -0.0031267167 0.0017469075 -0.0096445816 -0.0014824761 -3.0547512 0 850300 -3.0547512 -3.0547512 -0.00046982728 0.00049596903 -0.0011765928 -0.00072885812 -3.0547512 0 850337 -3.0547512 -3.0547512 0.00011931445 0.00032405243 -6.2827139e-06 4.017364e-05 -3.0547512 0 Loop time of 11.8087 on 1 procs for 635 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 = -3.05445409559 -3.05475119609 -3.05475119609 Force two-norm initial, final = 0.0337661 4.49732e-07 Force max component initial, final = 0.0323066 4.43484e-07 Final line search alpha, max atom move = 1 4.43484e-07 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.534 | 11.534 | 11.534 | 0.0 | 97.67 Neigh | 0.023607 | 0.023607 | 0.023607 | 0.0 | 0.20 Comm | 0.069172 | 0.069172 | 0.069172 | 0.0 | 0.59 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.01 Other | | 0.1812 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147207 ave 147207 max 147207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147207 Ave neighs/atom = 1269.03 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 : 850337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850337 -3.0567706 -3.0567706 -7.3884055 -3.9391079 2.5412414 -20.76735 -3.0567706 0 850400 -3.0569874 -3.0569874 -0.38881349 -1.9254475 0.63815146 0.1208556 -3.0569874 0 850500 -3.0570017 -3.0570017 -0.029025017 -0.71548274 0.42147285 0.20693485 -3.0570017 0 850600 -3.0570043 -3.0570043 0.29719244 0.27615836 0.30177934 0.31363962 -3.0570043 0 850700 -3.0570048 -3.0570048 0.058659285 0.049172087 -0.0036620056 0.13046777 -3.0570048 0 850800 -3.0570048 -3.0570048 -0.072961872 -0.065632006 -0.047273901 -0.10597971 -3.0570048 0 850900 -3.0570049 -3.0570049 0.019886467 0.04191369 0.0018828631 0.015862848 -3.0570049 0 851000 -3.0570049 -3.0570049 0.010297319 -0.0013764841 0.015015728 0.017252713 -3.0570049 0 851100 -3.0570049 -3.0570049 -0.00012921863 0.00014554094 -0.00016074077 -0.00037245605 -3.0570049 0 851200 -3.0570049 -3.0570049 -0.00032191978 -0.00042419603 -0.00025496911 -0.00028659418 -3.0570049 0 851233 -3.0570049 -3.0570049 -6.7854864e-06 3.6065541e-06 -2.7664889e-05 3.7018754e-06 -3.0570049 0 Loop time of 16.754 on 1 procs for 896 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05677060781 -3.05700486729 -3.05700486729 Force two-norm initial, final = 0.0302055 4.29331e-08 Force max component initial, final = 0.0284238 3.78419e-08 Final line search alpha, max atom move = 0.5 1.8921e-08 Iterations, force evaluations = 896 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.377 | 16.377 | 16.377 | 0.0 | 97.75 Neigh | 0.022123 | 0.022123 | 0.022123 | 0.0 | 0.13 Comm | 0.096761 | 0.096761 | 0.096761 | 0.0 | 0.58 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.01 Other | | 0.2569 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147390 ave 147390 max 147390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147390 Ave neighs/atom = 1270.6 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 : 851233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851233 -3.0585752 -3.0585752 -5.6733747 -5.0743393 3.7381949 -15.68398 -3.0585752 0 851300 -3.0587129 -3.0587129 -0.016725776 -0.011243935 0.059825193 -0.098758587 -3.0587129 0 851400 -3.0587144 -3.0587144 -0.039204181 -0.032843317 -0.031574434 -0.053194792 -3.0587144 0 851500 -3.0587145 -3.0587145 0.00021699805 -5.0672284e-05 3.7877284e-05 0.00066378914 -3.0587145 0 851594 -3.0587145 -3.0587145 5.5958769e-05 0.00013135229 0.0001045136 -6.7989574e-05 -3.0587145 0 Loop time of 6.74886 on 1 procs for 361 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05857523569 -3.05871449617 -3.05871449617 Force two-norm initial, final = 0.0239441 2.73758e-07 Force max component initial, final = 0.0214557 1.79639e-07 Final line search alpha, max atom move = 0.5 8.98194e-08 Iterations, force evaluations = 361 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5919 | 6.5919 | 6.5919 | 0.0 | 97.67 Neigh | 0.014637 | 0.014637 | 0.014637 | 0.0 | 0.22 Comm | 0.039191 | 0.039191 | 0.039191 | 0.0 | 0.58 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.01 Other | | 0.1026 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147342 ave 147342 max 147342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147342 Ave neighs/atom = 1270.19 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 : 851594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851594 -3.0596202 -3.0596202 -3.282357 -5.9331684 4.9918622 -8.9057648 -3.0596202 0 851600 -3.0596562 -3.0596562 -0.8384925 -1.5356327 -0.72567242 -0.25417234 -3.0596562 0 851700 -3.0596716 -3.0596716 0.23788559 0.327477 -0.20868518 0.59486495 -3.0596716 0 851800 -3.0596726 -3.0596726 0.035592964 0.081353096 -0.1396062 0.165032 -3.0596726 0 851900 -3.0596729 -3.0596729 0.011444108 0.13086748 -0.055674966 -0.040860194 -3.0596729 0 852000 -3.0596731 -3.0596731 -0.01057484 0.021799934 0.019185269 -0.072709724 -3.0596731 0 852100 -3.0596731 -3.0596731 -0.00043362422 0.0029249538 -0.0012210476 -0.0030047788 -3.0596731 0 852200 -3.0596731 -3.0596731 -6.7576829e-05 -6.4584421e-05 1.1401505e-05 -0.00014954757 -3.0596731 0 852300 -3.0596731 -3.0596731 -7.3667277e-09 6.5861853e-08 2.3063381e-08 -1.1102542e-07 -3.0596731 0 852301 -3.0596731 -3.0596731 -7.3667277e-09 6.5861853e-08 2.3063381e-08 -1.1102542e-07 -3.0596731 0 Loop time of 13.4109 on 1 procs for 707 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 = -3.05962019172 -3.05967312674 -3.05967312674 Force two-norm initial, final = 0.0165995 3.95496e-09 Force max component initial, final = 0.0121787 9.20697e-10 Final line search alpha, max atom move = 0.5 4.60349e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.12 | 13.12 | 13.12 | 0.0 | 97.83 Neigh | 0.0093441 | 0.0093441 | 0.0093441 | 0.0 | 0.07 Comm | 0.076584 | 0.076584 | 0.076584 | 0.0 | 0.57 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.01 Other | | 0.2037 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 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 : 852301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852301 -3.0598336 -3.0598336 -0.5714538 -6.1785485 6.0214489 -1.5572617 -3.0598336 0 852400 -3.0598453 -3.0598453 0.10948066 0.041220747 0.20632429 0.080896926 -3.0598453 0 852500 -3.0598455 -3.0598455 -0.011022348 -0.0093351602 -0.0073263742 -0.016405511 -3.0598455 0 852600 -3.0598455 -3.0598455 0.0030834736 0.003124566 0.0063863456 -0.00026049086 -3.0598455 0 852657 -3.0598455 -3.0598455 -3.719052e-07 -8.1906099e-06 -1.686629e-06 8.7615232e-06 -3.0598455 0 Loop time of 6.61926 on 1 procs for 356 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 = -3.0598336335 -3.05984552837 -3.05984552837 Force two-norm initial, final = 0.0121088 1.87167e-07 Force max component initial, final = 0.00844755 4.08649e-08 Final line search alpha, max atom move = 0.5 2.04325e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4785 | 6.4785 | 6.4785 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037779 | 0.037779 | 0.037779 | 0.0 | 0.57 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.01 Other | | 0.1024 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147178 ave 147178 max 147178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147178 Ave neighs/atom = 1268.78 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 : 852657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852657 -3.0593644 -3.0593644 1.7558553 -5.8706497 6.5111761 4.6270396 -3.0593644 0 852700 -3.05938 -3.05938 -0.22636647 -0.10072386 -0.64064664 0.062271101 -3.05938 0 852800 -3.0593806 -3.0593806 -0.13020599 -0.20453853 -0.056773352 -0.12930609 -3.0593806 0 852900 -3.0593807 -3.0593807 0.004174193 0.048568145 -0.057115216 0.021069649 -3.0593807 0 853000 -3.0593808 -3.0593808 0.014469917 0.044023561 -0.013786655 0.013172846 -3.0593808 0 853100 -3.0593808 -3.0593808 -0.0054858976 -4.0929702e-05 -0.0070449549 -0.0093718082 -3.0593808 0 853200 -3.0593808 -3.0593808 3.8099551e-06 3.7546833e-05 -4.0316798e-05 1.419983e-05 -3.0593808 0 853300 -3.0593808 -3.0593808 -2.4253759e-08 4.115094e-07 -4.0296496e-07 -8.1305712e-08 -3.0593808 0 853341 -3.0593808 -3.0593808 -2.3421933e-08 6.5198777e-08 -8.0537317e-08 -5.4927258e-08 -3.0593808 0 Loop time of 12.7864 on 1 procs for 684 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 = -3.05936442778 -3.05938076935 -3.05938076935 Force two-norm initial, final = 0.0137238 1.61221e-10 Force max component initial, final = 0.00890202 1.10094e-10 Final line search alpha, max atom move = 1 1.10094e-10 Iterations, force evaluations = 684 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.515 | 12.515 | 12.515 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073253 | 0.073253 | 0.073253 | 0.0 | 0.57 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.01 Other | | 0.197 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 853341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853341 -3.058489 -3.058489 3.2228273 -5.21072 6.3655715 8.5136304 -3.058489 0 853400 -3.0585246 -3.0585246 0.79271411 1.2882244 0.471427 0.61849091 -3.0585246 0 853500 -3.0585257 -3.0585257 -0.0096530506 0.011085676 -0.032520703 -0.0075241256 -3.0585257 0 853600 -3.0585258 -3.0585258 -0.0011792284 -0.0014079991 -0.0025961391 0.00046645313 -3.0585258 0 853694 -3.0585258 -3.0585258 -7.1983362e-05 7.5496525e-05 -0.00025834542 -3.310119e-05 -3.0585258 0 Loop time of 6.64999 on 1 procs for 353 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 = -3.05848903325 -3.05852576386 -3.05852576386 Force two-norm initial, final = 0.0165426 4.69116e-07 Force max component initial, final = 0.0116409 3.53239e-07 Final line search alpha, max atom move = 0.5 1.76619e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4995 | 6.4995 | 6.4995 | 0.0 | 97.74 Neigh | 0.010252 | 0.010252 | 0.010252 | 0.0 | 0.15 Comm | 0.038279 | 0.038279 | 0.038279 | 0.0 | 0.58 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.01 Other | | 0.1014 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147558 ave 147558 max 147558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147558 Ave neighs/atom = 1272.05 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 : 853694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853694 -3.0574731 -3.0574731 3.8431932 -4.3140466 5.7266513 10.116975 -3.0574731 0 853700 -3.0575064 -3.0575064 2.1783072 0.77551478 5.7829825 -0.023575562 -3.0575064 0 853800 -3.0575207 -3.0575207 0.14635312 0.29063955 0.1058723 0.042547496 -3.0575207 0 853900 -3.0575214 -3.0575214 -0.047373682 -0.04232604 -0.069236091 -0.030558914 -3.0575214 0 854000 -3.0575214 -3.0575214 0.0061123671 -0.0047623737 0.040731893 -0.017632418 -3.0575214 0 854100 -3.0575214 -3.0575214 0.026159724 0.028834893 0.019160496 0.030483781 -3.0575214 0 854200 -3.0575214 -3.0575214 -0.0020186354 -0.001776445 -0.0022375298 -0.0020419315 -3.0575214 0 854300 -3.0575214 -3.0575214 0.0028646133 0.0036698141 0.0045739712 0.00035005471 -3.0575214 0 854400 -3.0575214 -3.0575214 -7.7781404e-07 3.460856e-05 -4.312645e-05 6.1844471e-06 -3.0575214 0 Loop time of 13.3488 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05747306734 -3.05752143011 -3.05752143011 Force two-norm initial, final = 0.0174159 2.60053e-07 Force max component initial, final = 0.0138356 7.84492e-08 Final line search alpha, max atom move = 0.5 3.92246e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.057 | 13.057 | 13.057 | 0.0 | 97.81 Neigh | 0.0092859 | 0.0092859 | 0.0092859 | 0.0 | 0.07 Comm | 0.076387 | 0.076387 | 0.076387 | 0.0 | 0.57 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.01 Other | | 0.205 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147514 ave 147514 max 147514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147514 Ave neighs/atom = 1271.67 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 : 854400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854400 -3.0565038 -3.0565038 3.7555923 -3.3918903 4.7847485 9.8739186 -3.0565038 0 854500 -3.0565485 -3.0565485 0.34775604 -0.22959981 0.44474343 0.82812448 -3.0565485 0 854600 -3.0565491 -3.0565491 -0.003261904 0.0048493282 -0.029160686 0.014525646 -3.0565491 0 854700 -3.0565491 -3.0565491 -0.0057610422 -0.0036648878 -0.0042863293 -0.0093319095 -3.0565491 0 854800 -3.0565491 -3.0565491 -0.00021138538 -0.00044990603 6.2369627e-05 -0.00024661974 -3.0565491 0 854900 -3.0565491 -3.0565491 1.301313e-05 -2.9460027e-05 5.34267e-05 1.5072716e-05 -3.0565491 0 855000 -3.0565491 -3.0565491 2.2389616e-06 -4.222401e-06 1.2711875e-05 -1.7725889e-06 -3.0565491 0 855100 -3.0565491 -3.0565491 -3.2277808e-07 -4.9578393e-07 -1.1184295e-07 -3.6070736e-07 -3.0565491 0 855105 -3.0565491 -3.0565491 -8.036777e-09 9.1167236e-09 -6.5947393e-08 3.2720339e-08 -3.0565491 0 Loop time of 13.1953 on 1 procs for 705 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 = -3.05650375609 -3.05654907499 -3.05654907499 Force two-norm initial, final = 0.0161744 1.27353e-10 Force max component initial, final = 0.0135061 9.02181e-11 Final line search alpha, max atom move = 0.5 4.51091e-11 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.906 | 12.906 | 12.906 | 0.0 | 97.81 Neigh | 0.0097272 | 0.0097272 | 0.0097272 | 0.0 | 0.07 Comm | 0.075927 | 0.075927 | 0.075927 | 0.0 | 0.58 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.01 Other | | 0.2024 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147622 ave 147622 max 147622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147622 Ave neighs/atom = 1272.6 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 : 855105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855105 -3.055692 -3.055692 3.1680643 -2.5507251 3.6919355 8.3629823 -3.055692 0 855200 -3.0557247 -3.0557247 -0.14094864 -0.076342382 -0.63990107 0.29339753 -3.0557247 0 855300 -3.0557249 -3.0557249 0.040180728 -3.2725966e-05 0.0070458612 0.11352905 -3.0557249 0 855400 -3.0557249 -3.0557249 0.035335783 0.037119912 0.030787581 0.038099856 -3.0557249 0 855500 -3.0557249 -3.0557249 -0.0013051534 -0.0021985825 -0.0021984065 0.00048152882 -3.0557249 0 855563 -3.0557249 -3.0557249 -5.4844636e-05 -7.7780107e-06 -5.7916974e-05 -9.8838923e-05 -3.0557249 0 Loop time of 8.58877 on 1 procs for 458 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 = -3.05569195746 -3.05572488694 -3.05572488694 Force two-norm initial, final = 0.0133918 1.69218e-07 Force max component initial, final = 0.0114418 1.35221e-07 Final line search alpha, max atom move = 1 1.35221e-07 Iterations, force evaluations = 458 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3972 | 8.3972 | 8.3972 | 0.0 | 97.77 Neigh | 0.0092731 | 0.0092731 | 0.0092731 | 0.0 | 0.11 Comm | 0.049824 | 0.049824 | 0.049824 | 0.0 | 0.58 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.01 Other | | 0.1318 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147558 ave 147558 max 147558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147558 Ave neighs/atom = 1272.05 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 : 855563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855563 -3.0550971 -3.0550971 2.3487693 -1.7308706 2.5731531 6.2040254 -3.0550971 0 855600 -3.0551151 -3.0551151 0.090222304 0.11995462 0.11291015 0.037802142 -3.0551151 0 855700 -3.0551156 -3.0551156 -0.027527782 -0.11548863 0.045869286 -0.012964005 -3.0551156 0 855800 -3.0551156 -3.0551156 0.036715893 0.067100722 0.0059536352 0.037093321 -3.0551156 0 855900 -3.0551156 -3.0551156 -0.042414513 -0.042376128 -0.045181 -0.039686411 -3.0551156 0 856000 -3.0551157 -3.0551157 -0.003429694 0.0092178053 0.020251263 -0.03975815 -3.0551157 0 856100 -3.0551157 -3.0551157 -0.00042354048 -0.0060155945 -0.0018611769 0.00660615 -3.0551157 0 856200 -3.0551157 -3.0551157 -1.2663486e-05 6.9478631e-05 0.00021557323 -0.00032304232 -3.0551157 0 856268 -3.0551157 -3.0551157 4.3890331e-06 2.6494811e-05 -1.055898e-05 -2.7687321e-06 -3.0551157 0 Loop time of 13.1946 on 1 procs for 705 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05509705617 -3.0551156537 -3.0551156537 Force two-norm initial, final = 0.00980109 4.31105e-08 Force max component initial, final = 0.00848954 3.62622e-08 Final line search alpha, max atom move = 0.5 1.81311e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.911 | 12.911 | 12.911 | 0.0 | 97.85 Neigh | 0.0049911 | 0.0049911 | 0.0049911 | 0.0 | 0.04 Comm | 0.075404 | 0.075404 | 0.075404 | 0.0 | 0.57 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.01 Other | | 0.2021 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147322 ave 147322 max 147322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147322 Ave neighs/atom = 1270.02 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856268 -3.0547498 -3.0547498 1.3741345 -0.96210675 1.4558422 3.6286679 -3.0547498 0 856300 -3.0547565 -3.0547565 -0.016650633 -0.10288583 -0.13878676 0.19172069 -3.0547565 0 856400 -3.054757 -3.054757 -0.019205376 0.018934045 0.0040633932 -0.080613568 -3.054757 0 856500 -3.054757 -3.054757 0.019262946 0.0091718435 0.016741597 0.031875398 -3.054757 0 856600 -3.054757 -3.054757 -0.00037932406 -0.00046857283 -0.00038085357 -0.00028854578 -3.054757 0 856639 -3.054757 -3.054757 6.4707581e-06 0.00010929093 -9.2890809e-05 3.0121496e-06 -3.054757 0 Loop time of 7.01048 on 1 procs for 371 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 = -3.05474980743 -3.05475698793 -3.05475698793 Force two-norm initial, final = 0.00571398 3.04214e-07 Force max component initial, final = 0.00496613 1.4959e-07 Final line search alpha, max atom move = 0.5 7.4795e-08 Iterations, force evaluations = 371 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8623 | 6.8623 | 6.8623 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04003 | 0.04003 | 0.04003 | 0.0 | 0.57 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.01 Other | | 0.1075 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147454 ave 147454 max 147454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147454 Ave neighs/atom = 1271.16 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 : 856639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856639 -3.0546634 -3.0546634 0.36836746 -0.22466062 0.38487628 0.94488671 -3.0546634 0 856700 -3.0546649 -3.0546649 -0.042177699 -0.03443095 -0.05496433 -0.037137817 -3.0546649 0 856800 -3.0546649 -3.0546649 0.017772546 0.02541142 0.0058114927 0.022094726 -3.0546649 0 856900 -3.0546649 -3.0546649 -6.7954552e-05 -6.2979723e-05 -7.3546442e-05 -6.733749e-05 -3.0546649 0 856994 -3.0546649 -3.0546649 2.2304554e-08 -4.5240703e-08 2.8672993e-07 -1.7457556e-07 -3.0546649 0 Loop time of 6.57146 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05466341146 -3.05466492888 -3.05466492888 Force two-norm initial, final = 0.00158752 2.72879e-08 Force max component initial, final = 0.00129326 7.01717e-09 Final line search alpha, max atom move = 0.5 3.50859e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4321 | 6.4321 | 6.4321 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037756 | 0.037756 | 0.037756 | 0.0 | 0.57 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.01 Other | | 0.1011 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856994 -3.0548406 -3.0548406 -0.64803015 0.47157974 -0.66619777 -1.7494724 -3.0548406 0 857000 -3.0548423 -3.0548423 -0.043021515 -0.087267281 -0.0952862 0.053488935 -3.0548423 0 857100 -3.0548431 -3.0548431 -0.047161175 0.047692545 -0.02230692 -0.16686915 -3.0548431 0 857200 -3.0548431 -3.0548431 -0.046956663 -0.053668618 -0.093494025 0.0062926538 -3.0548431 0 857300 -3.0548431 -3.0548431 0.042874097 0.0065644164 0.031882563 0.09017531 -3.0548431 0 857400 -3.0548432 -3.0548432 0.00235159 0.0029158079 0.002364411 0.0017745512 -3.0548432 0 857500 -3.0548432 -3.0548432 -5.1039864e-05 0.00067223255 -0.0018672016 0.0010418495 -3.0548432 0 857553 -3.0548432 -3.0548432 -9.4363809e-06 -5.2314895e-06 -1.2983715e-05 -1.0093939e-05 -3.0548432 0 Loop time of 10.38 on 1 procs for 559 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05484061162 -3.05484315666 -3.05484315666 Force two-norm initial, final = 0.00278386 2.62642e-08 Force max component initial, final = 0.00239455 1.77705e-08 Final line search alpha, max atom move = 1 1.77705e-08 Iterations, force evaluations = 559 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.162 | 10.162 | 10.162 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059202 | 0.059202 | 0.059202 | 0.0 | 0.57 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.01 Other | | 0.158 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147430 ave 147430 max 147430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147430 Ave neighs/atom = 1270.95 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 : 857553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857553 -3.0552746 -3.0552746 -1.6077983 1.1739104 -1.7076069 -4.2896986 -3.0552746 0 857600 -3.0552841 -3.0552841 -0.16479355 -0.18798739 -0.14102472 -0.16536853 -3.0552841 0 857700 -3.0552845 -3.0552845 0.046543423 0.067488851 0.052497039 0.019644379 -3.0552845 0 857800 -3.0552845 -3.0552845 -0.052137955 -0.062222515 -0.058673118 -0.035518233 -3.0552845 0 857900 -3.0552845 -3.0552845 0.00097411783 0.0010835501 0.0013364808 0.00050232261 -3.0552845 0 857964 -3.0552845 -3.0552845 -9.523615e-05 -1.1014913e-05 -0.00011709436 -0.00015759918 -3.0552845 0 Loop time of 7.66361 on 1 procs for 411 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05527456549 -3.05528448251 -3.05528448251 Force two-norm initial, final = 0.00674373 3.04731e-07 Force max component initial, final = 0.00587118 2.15705e-07 Final line search alpha, max atom move = 1 2.15705e-07 Iterations, force evaluations = 411 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5024 | 7.5024 | 7.5024 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043579 | 0.043579 | 0.043579 | 0.0 | 0.57 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.01 Other | | 0.117 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147430 ave 147430 max 147430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147430 Ave neighs/atom = 1270.95 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 : 857964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857964 -3.0559456 -3.0559456 -2.4631077 1.8553242 -2.7052733 -6.5393739 -3.0559456 0 858000 -3.0559666 -3.0559666 -0.67053228 -0.55011562 -0.66714564 -0.79433558 -3.0559666 0 858100 -3.0559676 -3.0559676 0.017230578 -0.016462775 0.024566974 0.043587535 -3.0559676 0 858200 -3.0559676 -3.0559676 -0.00401187 -0.003108639 0.0010062346 -0.0099332056 -3.0559676 0 858300 -3.0559676 -3.0559676 0.0012147999 -0.00011868932 -0.0033672412 0.0071303304 -3.0559676 0 858353 -3.0559676 -3.0559676 -2.5100345e-06 -4.9703619e-05 -1.6476745e-05 5.865026e-05 -3.0559676 0 Loop time of 7.27658 on 1 procs for 389 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 = -3.05594560005 -3.05596759997 -3.05596759997 Force two-norm initial, final = 0.010332 5.41395e-07 Force max component initial, final = 0.00894935 9.68541e-08 Final line search alpha, max atom move = 0.5 4.84271e-08 Iterations, force evaluations = 389 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1179 | 7.1179 | 7.1179 | 0.0 | 97.82 Neigh | 0.0051351 | 0.0051351 | 0.0051351 | 0.0 | 0.07 Comm | 0.041508 | 0.041508 | 0.041508 | 0.0 | 0.57 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.01 Other | | 0.1114 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147690 ave 147690 max 147690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147690 Ave neighs/atom = 1273.19 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 : 858353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858353 -3.0568136 -3.0568136 -3.151363 2.57419 -3.687987 -8.3402919 -3.0568136 0 858400 -3.0568471 -3.0568471 -0.31240882 -0.4172268 -0.35200126 -0.1679984 -3.0568471 0 858500 -3.0568491 -3.0568491 0.084047812 0.027563055 0.16789551 0.056684872 -3.0568491 0 858600 -3.0568491 -3.0568491 0.046187458 0.076242355 0.064960775 -0.0026407563 -3.0568491 0 858700 -3.0568491 -3.0568491 -0.0055241505 -0.0094145585 -0.0010296786 -0.0061282142 -3.0568491 0 858800 -3.0568491 -3.0568491 -0.0044487701 -0.0045520256 -0.0012939997 -0.0075002849 -3.0568491 0 858900 -3.0568491 -3.0568491 -0.00030588328 -0.0050422115 -0.0017048752 0.0058294368 -3.0568491 0 859000 -3.0568491 -3.0568491 0.00052739737 0.0010972477 0.00048267876 2.2656165e-06 -3.0568491 0 859100 -3.0568491 -3.0568491 -5.7521094e-05 -0.00012409193 1.9290686e-05 -6.7762035e-05 -3.0568491 0 859200 -3.0568491 -3.0568491 2.9298376e-05 3.9391003e-05 2.3232545e-05 2.5271581e-05 -3.0568491 0 859300 -3.0568491 -3.0568491 -1.1532141e-06 -1.8911474e-06 -4.792991e-07 -1.0891958e-06 -3.0568491 0 859400 -3.0568491 -3.0568491 2.2332771e-07 2.4096713e-07 2.4770478e-07 1.8131123e-07 -3.0568491 0 859408 -3.0568491 -3.0568491 -6.0052143e-09 2.4918114e-08 -4.3258815e-08 3.2505867e-10 -3.0568491 0 Loop time of 19.7183 on 1 procs for 1055 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 = -3.05681363171 -3.05684914499 -3.05684914499 Force two-norm initial, final = 0.0133604 9.87161e-11 Force max component initial, final = 0.0114122 5.91839e-11 Final line search alpha, max atom move = 0.5 2.9592e-11 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.294 | 19.294 | 19.294 | 0.0 | 97.85 Neigh | 0.0059202 | 0.0059202 | 0.0059202 | 0.0 | 0.03 Comm | 0.11301 | 0.11301 | 0.11301 | 0.0 | 0.57 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.01 Other | | 0.3037 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147702 ave 147702 max 147702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147702 Ave neighs/atom = 1273.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859408 -3.0578042 -3.0578042 -3.5006698 3.4026532 -4.6139577 -9.290705 -3.0578042 0 859500 -3.0578488 -3.0578488 -0.34870635 0.12862374 -0.87863147 -0.29611133 -3.0578488 0 859600 -3.057849 -3.057849 -0.0096609346 -0.0049006188 -0.033492008 0.0094098229 -3.057849 0 859700 -3.0578491 -3.0578491 0.0022335872 -0.0043548522 0.0067476114 0.0043080022 -3.0578491 0 859800 -3.0578491 -3.0578491 -0.0016130784 -0.0028135672 -0.0018905533 -0.00013511471 -3.0578491 0 859900 -3.0578491 -3.0578491 -0.00011971707 -0.0002459188 -0.00018486592 7.1633522e-05 -3.0578491 0 860000 -3.0578491 -3.0578491 2.3348511e-07 -9.0881134e-07 -4.2495693e-07 2.0342236e-06 -3.0578491 0 860100 -3.0578491 -3.0578491 4.0575211e-08 -2.0024693e-08 -4.184828e-08 1.8359861e-07 -3.0578491 0 860114 -3.0578491 -3.0578491 -2.8182944e-10 2.9658814e-09 -4.3027686e-09 4.9139888e-10 -3.0578491 0 Loop time of 13.0819 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0578041627 -3.05784905229 -3.05784905229 Force two-norm initial, final = 0.0153657 4.67162e-11 Force max component initial, final = 0.0127102 1.01004e-11 Final line search alpha, max atom move = 0.5 5.05018e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.794 | 12.794 | 12.794 | 0.0 | 97.80 Neigh | 0.009279 | 0.009279 | 0.009279 | 0.0 | 0.07 Comm | 0.075862 | 0.075862 | 0.075862 | 0.0 | 0.58 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.01 Other | | 0.2019 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147678 ave 147678 max 147678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147678 Ave neighs/atom = 1273.09 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 : 860114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860114 -3.0587882 -3.0587882 -3.4303952 4.2078071 -5.437152 -9.0618408 -3.0587882 0 860200 -3.05883 -3.05883 0.49563331 0.58473921 0.87371337 0.028447339 -3.05883 0 860300 -3.0588317 -3.0588317 0.12953397 0.088365764 0.1923483 0.10788785 -3.0588317 0 860400 -3.0588319 -3.0588319 -0.047954339 -0.044326256 -0.015076255 -0.084460507 -3.0588319 0 860500 -3.0588319 -3.0588319 -0.0078031125 -0.0017106967 -0.015933423 -0.0057652179 -3.0588319 0 860600 -3.0588319 -3.0588319 0.0076802118 0.00038452557 0.023093893 -0.00043778308 -3.0588319 0 860700 -3.0588319 -3.0588319 0.00028911379 0.0044115239 -0.0032717227 -0.00027245981 -3.0588319 0 860800 -3.0588319 -3.0588319 -0.00012311764 -0.00013118434 -0.00016900573 -6.9162838e-05 -3.0588319 0 860820 -3.0588319 -3.0588319 -1.8115837e-07 -1.1195822e-06 5.3028751e-07 4.5819543e-08 -3.0588319 0 Loop time of 13.0698 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05878815574 -3.05883193406 -3.05883193406 Force two-norm initial, final = 0.0159576 7.02405e-08 Force max component initial, final = 0.0123945 1.56875e-08 Final line search alpha, max atom move = 0.5 7.84374e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.784 | 12.784 | 12.784 | 0.0 | 97.82 Neigh | 0.0088878 | 0.0088878 | 0.0088878 | 0.0 | 0.07 Comm | 0.075093 | 0.075093 | 0.075093 | 0.0 | 0.57 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.01 Other | | 0.2005 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147526 ave 147526 max 147526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147526 Ave neighs/atom = 1271.78 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 : 860820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860820 -3.0595664 -3.0595664 -2.6509392 5.1022215 -6.0267377 -7.0283015 -3.0595664 0 860900 -3.0595946 -3.0595946 0.056959113 0.21004769 -0.013471661 -0.025698692 -3.0595946 0 861000 -3.0595953 -3.0595953 0.0066515983 0.04228579 -0.00785274 -0.014478255 -3.0595953 0 861100 -3.0595954 -3.0595954 0.0046710634 0.032487399 0.00068676542 -0.019160974 -3.0595954 0 861200 -3.0595954 -3.0595954 -0.01568028 -0.0078847316 -0.01243981 -0.026716299 -3.0595954 0 861300 -3.0595954 -3.0595954 0.005666124 0.0034471285 0.0080867469 0.0054644966 -3.0595954 0 861400 -3.0595954 -3.0595954 -0.0026866845 -0.0040592441 -0.0013731962 -0.0026276133 -3.0595954 0 861500 -3.0595954 -3.0595954 0.0021590524 0.0030591006 0.0031788255 0.00023923113 -3.0595954 0 861536 -3.0595954 -3.0595954 3.7819026e-06 8.8057142e-05 -5.5060985e-05 -2.1650449e-05 -3.0595954 0 Loop time of 13.3455 on 1 procs for 716 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05956642243 -3.05959539103 -3.05959539103 Force two-norm initial, final = 0.0147342 5.28395e-07 Force max component initial, final = 0.00961109 1.20368e-07 Final line search alpha, max atom move = 0.5 6.0184e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.053 | 13.053 | 13.053 | 0.0 | 97.80 Neigh | 0.010743 | 0.010743 | 0.010743 | 0.0 | 0.08 Comm | 0.076585 | 0.076585 | 0.076585 | 0.0 | 0.57 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.01 Other | | 0.2046 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147490 ave 147490 max 147490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147490 Ave neighs/atom = 1271.47 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 : 861536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861536 -3.0598759 -3.0598759 -1.0076264 5.8855193 -6.2317073 -2.6766912 -3.0598759 0 861600 -3.0598868 -3.0598868 -0.057345561 -0.095723324 -0.057671633 -0.018641725 -3.0598868 0 861700 -3.0598871 -3.0598871 0.0071592646 0.14927006 -0.11643636 -0.011355911 -3.0598871 0 861800 -3.0598871 -3.0598871 7.5293082e-05 -0.00088873544 0.00089838271 0.00021623198 -3.0598871 0 861895 -3.0598871 -3.0598871 -2.0223396e-07 3.1042656e-06 9.8854441e-07 -4.6995119e-06 -3.0598871 0 Loop time of 6.65556 on 1 procs for 359 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 = -3.05987589677 -3.05988713403 -3.05988713403 Force two-norm initial, final = 0.0123884 3.58536e-08 Force max component initial, final = 0.00852043 6.87647e-09 Final line search alpha, max atom move = 0.5 3.43824e-09 Iterations, force evaluations = 359 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5155 | 6.5155 | 6.5155 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037965 | 0.037965 | 0.037965 | 0.0 | 0.57 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.01 Other | | 0.1016 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 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 : 861895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861895 -3.0594581 -3.0594581 1.5349936 6.408722 -5.9362199 4.1324786 -3.0594581 0 861900 -3.0594722 -3.0594722 -0.583631 -1.5549604 0.050443287 -0.24637586 -3.0594722 0 862000 -3.0594775 -3.0594775 0.081296801 -0.0035546506 0.17120896 0.076236097 -3.0594775 0 862100 -3.059478 -3.059478 0.056091228 0.14569021 0.015253648 0.0073298297 -3.059478 0 862200 -3.0594782 -3.0594782 0.0099272551 0.0017018091 0.020313099 0.0077668571 -3.0594782 0 862300 -3.0594782 -3.0594782 0.0013625223 0.0036939187 0.00010157888 0.00029206937 -3.0594782 0 862400 -3.0594782 -3.0594782 0.00026676699 0.00039383642 -9.6789038e-05 0.00050325359 -3.0594782 0 862500 -3.0594782 -3.0594782 1.725012e-06 -3.5995062e-05 5.3752885e-05 -1.2582787e-05 -3.0594782 0 862600 -3.0594782 -3.0594782 1.4018373e-09 -1.1817184e-07 1.1254212e-07 9.8352347e-09 -3.0594782 0 862606 -3.0594782 -3.0594782 -3.1483185e-07 9.8650938e-08 2.2809263e-07 -1.2712391e-06 -3.0594782 0 Loop time of 13.1903 on 1 procs for 711 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 = -3.05945814882 -3.05947819228 -3.05947819228 Force two-norm initial, final = 0.0134337 2.07318e-09 Force max component initial, final = 0.00876195 1.73797e-09 Final line search alpha, max atom move = 0.5 8.68987e-10 Iterations, force evaluations = 711 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.907 | 12.907 | 12.907 | 0.0 | 97.85 Neigh | 0.0050318 | 0.0050318 | 0.0050318 | 0.0 | 0.04 Comm | 0.075387 | 0.075387 | 0.075387 | 0.0 | 0.57 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.01 Other | | 0.2019 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147270 ave 147270 max 147270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147270 Ave neighs/atom = 1269.57 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 : 862606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862606 -3.0581874 -3.0581874 4.589488 6.3895942 -5.129186 12.508056 -3.0581874 0 862700 -3.05827 -3.05827 -0.096238127 -0.16205893 -0.58476285 0.4581074 -3.05827 0 862800 -3.0582709 -3.0582709 -0.049970655 0.1498058 -0.17870697 -0.1210108 -3.0582709 0 862900 -3.0582711 -3.0582711 0.13567581 0.16200665 -0.032223771 0.27724455 -3.0582711 0 863000 -3.0582712 -3.0582712 -0.0021574541 -0.003371493 -0.0014011537 -0.0016997155 -3.0582712 0 863100 -3.0582712 -3.0582712 0.00030571235 -0.0014796972 0.0015293249 0.00086750938 -3.0582712 0 863200 -3.0582712 -3.0582712 1.8223227e-05 -6.3068183e-06 4.0515202e-05 2.0461299e-05 -3.0582712 0 863300 -3.0582712 -3.0582712 2.104282e-06 3.733757e-06 1.9223576e-06 6.5673138e-07 -3.0582712 0 863334 -3.0582712 -3.0582712 -4.7791973e-10 -4.3462708e-08 -9.3456311e-08 1.3548526e-07 -3.0582712 0 Loop time of 13.4034 on 1 procs for 728 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 = -3.05818737504 -3.05827118076 -3.05827118076 Force two-norm initial, final = 0.0211269 3.10292e-10 Force max component initial, final = 0.0171023 1.85234e-10 Final line search alpha, max atom move = 0.5 9.26172e-11 Iterations, force evaluations = 728 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.104 | 13.104 | 13.104 | 0.0 | 97.77 Neigh | 0.014493 | 0.014493 | 0.014493 | 0.0 | 0.11 Comm | 0.077913 | 0.077913 | 0.077913 | 0.0 | 0.58 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.01 Other | | 0.2055 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 863334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863334 -3.0561686 -3.0561686 7.5196647 5.7262981 -3.982509 20.815205 -3.0561686 0 863400 -3.0563576 -3.0563576 -0.14661134 0.20144358 -0.042204321 -0.59907328 -3.0563576 0 863500 -3.0563621 -3.0563621 -0.00016948969 -0.042380953 0.049909368 -0.0080368842 -3.0563621 0 863600 -3.0563623 -3.0563623 -0.016733813 -0.045265477 0.0057468865 -0.010682848 -3.0563623 0 863700 -3.0563624 -3.0563624 -0.0016031111 -0.0023898189 -0.0024643279 4.4813431e-05 -3.0563624 0 863800 -3.0563624 -3.0563624 -0.0064413249 -0.0090712657 -0.00024905665 -0.010003652 -3.0563624 0 863900 -3.0563624 -3.0563624 -4.7262362e-07 -4.9488558e-05 4.5737942e-05 2.3327459e-06 -3.0563624 0 864000 -3.0563624 -3.0563624 2.1723631e-07 -4.6237136e-07 8.4360874e-07 2.7047155e-07 -3.0563624 0 864031 -3.0563624 -3.0563624 2.2261039e-06 2.6762487e-06 5.6903536e-06 -1.6882907e-06 -3.0563624 0 Loop time of 13.0195 on 1 procs for 697 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05616855555 -3.05636238307 -3.05636238307 Force two-norm initial, final = 0.0311494 8.99084e-09 Force max component initial, final = 0.0284678 7.78676e-09 Final line search alpha, max atom move = 1 7.78676e-09 Iterations, force evaluations = 697 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.732 | 12.732 | 12.732 | 0.0 | 97.79 Neigh | 0.0090511 | 0.0090511 | 0.0090511 | 0.0 | 0.07 Comm | 0.075775 | 0.075775 | 0.075775 | 0.0 | 0.58 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.01 Other | | 0.2016 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147162 ave 147162 max 147162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147162 Ave neighs/atom = 1268.64 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 : 864031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864031 -3.0536916 -3.0536916 9.5930179 4.4745075 -2.7913555 27.095902 -3.0536916 0 864100 -3.0539892 -3.0539892 0.12040593 -0.61104133 0.06204656 0.91021256 -3.0539892 0 864200 -3.0539933 -3.0539933 0.057676729 0.037392426 0.036524398 0.099113362 -3.0539933 0 864300 -3.0539934 -3.0539934 0.040369987 0.042209143 0.057079968 0.021820851 -3.0539934 0 864400 -3.0539935 -3.0539935 -0.024474187 -0.029476935 0.016279006 -0.060224633 -3.0539935 0 864500 -3.0539935 -3.0539935 0.0016053472 0.0022352895 0.00094411302 0.0016366391 -3.0539935 0 864600 -3.0539935 -3.0539935 5.84173e-05 -0.00016937744 0.00044597125 -0.00010134191 -3.0539935 0 864700 -3.0539935 -3.0539935 -8.0192401e-06 -9.0304946e-06 -6.3544793e-06 -8.6727463e-06 -3.0539935 0 864722 -3.0539935 -3.0539935 1.6544223e-06 -4.1005434e-06 4.8754292e-06 4.1883813e-06 -3.0539935 0 Loop time of 12.8186 on 1 procs for 691 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05369164966 -3.05399348222 -3.05399348222 Force two-norm initial, final = 0.0392028 1.13144e-08 Force max component initial, final = 0.0370726 6.67456e-09 Final line search alpha, max atom move = 0.5 3.33728e-09 Iterations, force evaluations = 691 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.528 | 12.528 | 12.528 | 0.0 | 97.73 Neigh | 0.016502 | 0.016502 | 0.016502 | 0.0 | 0.13 Comm | 0.074822 | 0.074822 | 0.074822 | 0.0 | 0.58 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.01 Other | | 0.1984 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147058 ave 147058 max 147058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147058 Ave neighs/atom = 1267.74 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864722 -3.0510738 -3.0510738 10.584011 2.9924925 -1.7876515 30.547192 -3.0510738 0 864800 -3.0514355 -3.0514355 -0.074811546 -0.32033755 0.095295016 0.00060789136 -3.0514355 0 864900 -3.0514376 -3.0514376 -0.04223163 0.017299151 -0.067757684 -0.076236356 -3.0514376 0 865000 -3.0514376 -3.0514376 -0.069939527 -0.083797969 -0.089441326 -0.036579287 -3.0514376 0 865100 -3.0514376 -3.0514376 0.0066938248 -0.0034555477 0.0012403348 0.022296687 -3.0514376 0 865200 -3.0514376 -3.0514376 -0.00036656193 -9.3107269e-05 -0.00030751244 -0.00069906609 -3.0514376 0 865300 -3.0514376 -3.0514376 4.9351544e-06 4.8117811e-06 6.354311e-06 3.6393709e-06 -3.0514376 0 865400 -3.0514376 -3.0514376 -5.5479451e-08 -1.4198959e-07 -1.0557182e-07 8.1123054e-08 -3.0514376 0 865500 -3.0514376 -3.0514376 1.8732311e-07 2.4615452e-07 5.5719833e-09 3.1024281e-07 -3.0514376 0 865526 -3.0514376 -3.0514376 7.7115799e-09 7.5216295e-08 -1.3837857e-08 -3.8243698e-08 -3.0514376 0 Loop time of 15.1231 on 1 procs for 804 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 = -3.05107379017 -3.0514376373 -3.0514376373 Force two-norm initial, final = 0.0436595 1.19845e-10 Force max component initial, final = 0.0418168 1.03038e-10 Final line search alpha, max atom move = 1 1.03038e-10 Iterations, force evaluations = 804 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.783 | 14.783 | 14.783 | 0.0 | 97.75 Neigh | 0.01999 | 0.01999 | 0.01999 | 0.0 | 0.13 Comm | 0.08725 | 0.08725 | 0.08725 | 0.0 | 0.58 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.01 Other | | 0.2317 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146972 ave 146972 max 146972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146972 Ave neighs/atom = 1267 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 : 865526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865526 -3.0485425 -3.0485425 10.608965 1.6191345 -1.0635169 31.271278 -3.0485425 0 865600 -3.0489094 -3.0489094 0.29149147 -0.089195211 0.64129121 0.32237839 -3.0489094 0 865700 -3.0489122 -3.0489122 -0.27508711 -0.11594512 -0.45955953 -0.24975668 -3.0489122 0 865800 -3.0489126 -3.0489126 0.026503776 -0.01100821 0.075169974 0.015349565 -3.0489126 0 865900 -3.0489126 -3.0489126 0.054998824 0.057899525 0.0092778035 0.097819142 -3.0489126 0 866000 -3.0489126 -3.0489126 -0.0016768812 -0.0076873893 -0.021885365 0.02454211 -3.0489126 0 866100 -3.0489126 -3.0489126 -0.00033439571 -0.00044223059 -0.00040260717 -0.00015834939 -3.0489126 0 866195 -3.0489126 -3.0489126 4.2585102e-06 -4.9657126e-05 -8.7682689e-06 7.1200925e-05 -3.0489126 0 Loop time of 12.5842 on 1 procs for 669 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04854253956 -3.0489126481 -3.0489126481 Force two-norm initial, final = 0.0444787 1.19876e-07 Force max component initial, final = 0.0428339 9.75203e-08 Final line search alpha, max atom move = 1 9.75203e-08 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.302 | 12.302 | 12.302 | 0.0 | 97.76 Neigh | 0.016003 | 0.016003 | 0.016003 | 0.0 | 0.13 Comm | 0.072142 | 0.072142 | 0.072142 | 0.0 | 0.57 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 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: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146948 ave 146948 max 146948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146948 Ave neighs/atom = 1266.79 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866195 -3.0462202 -3.0462202 9.9912959 0.51696589 -0.58625631 30.043178 -3.0462202 0 866200 -3.0464375 -3.0464375 -15.788117 -13.249018 -13.763783 -20.351549 -3.0464375 0 866300 -3.0465555 -3.0465555 -0.097853651 0.05963701 -0.23633562 -0.11686234 -3.0465555 0 866400 -3.0465563 -3.0465563 0.05132755 -0.041961086 0.07732168 0.11862206 -3.0465563 0 866500 -3.0465564 -3.0465564 -0.048533286 0.031006227 -0.11273464 -0.063871447 -3.0465564 0 866600 -3.0465564 -3.0465564 -0.0029325406 -0.011284911 -0.012316627 0.014803916 -3.0465564 0 866700 -3.0465564 -3.0465564 0.0092998841 0.0076102837 0.0070004026 0.013288966 -3.0465564 0 866800 -3.0465564 -3.0465564 -8.7147363e-06 1.1110647e-05 1.5391882e-05 -5.2646737e-05 -3.0465564 0 866900 -3.0465564 -3.0465564 6.5082764e-07 4.9375608e-07 4.8709211e-07 9.7163472e-07 -3.0465564 0 867000 -3.0465564 -3.0465564 -5.2809529e-06 -9.0956715e-06 1.2814312e-06 -8.0286184e-06 -3.0465564 0 867100 -3.0465564 -3.0465564 4.441951e-07 7.7254635e-07 1.5467343e-07 4.0536553e-07 -3.0465564 0 867110 -3.0465564 -3.0465564 -1.2535295e-07 -6.1994009e-07 2.0769337e-07 3.6187873e-08 -3.0465564 0 Loop time of 17.0654 on 1 procs for 915 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04622017949 -3.04655641548 -3.04655641548 Force two-norm initial, final = 0.0426477 9.47845e-10 Force max component initial, final = 0.0411778 8.50325e-10 Final line search alpha, max atom move = 1 8.50325e-10 Iterations, force evaluations = 915 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.685 | 16.685 | 16.685 | 0.0 | 97.77 Neigh | 0.017671 | 0.017671 | 0.017671 | 0.0 | 0.10 Comm | 0.098454 | 0.098454 | 0.098454 | 0.0 | 0.58 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.01 Other | | 0.2626 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15547 ave 15547 max 15547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146855 ave 146855 max 146855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146855 Ave neighs/atom = 1265.99 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 : 867110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867110 -3.0441584 -3.0441584 9.0071762 -0.28717968 -0.2970317 27.60574 -3.0441584 0 867200 -3.0444333 -3.0444333 0.74741927 0.56027684 0.32994486 1.3520361 -3.0444333 0 867300 -3.0444403 -3.0444403 -0.032423587 -0.28997423 -0.35099466 0.54369813 -3.0444403 0 867400 -3.0444408 -3.0444408 -0.063472347 -0.11347476 -0.095942976 0.019000698 -3.0444408 0 867500 -3.0444409 -3.0444409 0.090297402 0.058776281 0.12338883 0.088727096 -3.0444409 0 867600 -3.044441 -3.044441 -0.0075154979 -0.015109093 0.00286224 -0.01029964 -3.044441 0 867700 -3.044441 -3.044441 0.00023868009 0.00066814079 -0.00010309811 0.0001509976 -3.044441 0 867800 -3.044441 -3.044441 0.00026226838 0.00013999288 -0.0001706358 0.00081744806 -3.044441 0 867821 -3.044441 -3.044441 2.2530576e-06 4.6790309e-05 2.516135e-05 -6.5192487e-05 -3.044441 0 Loop time of 13.1853 on 1 procs for 711 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04415843324 -3.04444095605 -3.04444095605 Force two-norm initial, final = 0.0391636 2.57094e-07 Force max component initial, final = 0.0378606 8.94073e-08 Final line search alpha, max atom move = 0.5 4.47036e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.897 | 12.897 | 12.897 | 0.0 | 97.81 Neigh | 0.0094121 | 0.0094121 | 0.0094121 | 0.0 | 0.07 Comm | 0.07569 | 0.07569 | 0.07569 | 0.0 | 0.57 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.01 Other | | 0.2026 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146575 ave 146575 max 146575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146575 Ave neighs/atom = 1263.58 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 : 867821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867821 -3.0423712 -3.0423712 7.8819149 -0.76100349 -0.12689135 24.533639 -3.0423712 0 867900 -3.0425926 -3.0425926 -0.31477899 -0.95968997 -0.13885422 0.15420723 -3.0425926 0 868000 -3.0425947 -3.0425947 0.14425398 0.2566973 0.2237514 -0.047686746 -3.0425947 0 868100 -3.0425948 -3.0425948 -0.058640413 -0.052378902 -0.04930715 -0.074235186 -3.0425948 0 868200 -3.0425948 -3.0425948 -0.0034187985 -0.022765424 -0.0085583154 0.021067344 -3.0425948 0 868300 -3.0425948 -3.0425948 0.0041355609 -0.0078528904 0.052758559 -0.032498986 -3.0425948 0 868400 -3.0425948 -3.0425948 0.0025916587 -0.0038207316 0.00010568383 0.011490024 -3.0425948 0 868500 -3.0425948 -3.0425948 -0.00032785407 1.9572026e-05 0.00076324505 -0.0017663793 -3.0425948 0 868535 -3.0425948 -3.0425948 -1.428773e-05 -1.5069084e-05 -9.459855e-05 6.6804444e-05 -3.0425948 0 Loop time of 13.3837 on 1 procs for 714 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0423711807 -3.04259484105 -3.04259484105 Force two-norm initial, final = 0.0348072 3.66165e-07 Force max component initial, final = 0.0336671 1.29878e-07 Final line search alpha, max atom move = 0.5 6.49389e-08 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.087 | 13.087 | 13.087 | 0.0 | 97.78 Neigh | 0.010377 | 0.010377 | 0.010377 | 0.0 | 0.08 Comm | 0.077258 | 0.077258 | 0.077258 | 0.0 | 0.58 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.01 Other | | 0.2081 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146471 ave 146471 max 146471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146471 Ave neighs/atom = 1262.68 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 : 868535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868535 -3.0426707 -3.0426707 -0.30202966 -0.06537165 0.094321524 -0.93503885 -3.0426707 0 868600 -3.042671 -3.042671 0.025198199 0.014636772 0.046749563 0.014208263 -3.042671 0 868700 -3.042671 -3.042671 -0.014475451 -0.017032492 -0.01800143 -0.0083924311 -3.042671 0 868800 -3.042671 -3.042671 0.00066613725 0.0027233843 -2.140871e-05 -0.00070356382 -3.042671 0 868900 -3.042671 -3.042671 -6.6803664e-05 0.00012462397 -0.00014415256 -0.0001808824 -3.042671 0 869000 -3.042671 -3.042671 -3.0029812e-06 -3.5920731e-06 -5.6137418e-08 -5.3607331e-06 -3.042671 0 869100 -3.042671 -3.042671 -8.1238382e-09 -8.457305e-10 1.0094919e-08 -3.3620703e-08 -3.042671 0 869187 -3.042671 -3.042671 -1.2539721e-09 -4.2872294e-09 -1.181933e-09 1.707246e-09 -3.042671 0 Loop time of 12.0729 on 1 procs for 652 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 = -3.04267066853 -3.0426710314 -3.0426710314 Force two-norm initial, final = 0.00133349 7.36241e-12 Force max component initial, final = 0.00128383 5.88632e-12 Final line search alpha, max atom move = 0.5 2.94316e-12 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.819 | 11.819 | 11.819 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068226 | 0.068226 | 0.068226 | 0.0 | 0.57 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.01 Other | | 0.185 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146503 ave 146503 max 146503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146503 Ave neighs/atom = 1262.96 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 : 869187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869187 -3.0409282 -3.0409282 6.723593 -1.0209502 -0.0037409032 21.19547 -3.0409282 0 869200 -3.0410735 -3.0410735 -2.6763865 -3.481768 -3.2329896 -1.314402 -3.0410735 0 869300 -3.0410953 -3.0410953 0.042903781 1.053444 -0.27905715 -0.64567548 -3.0410953 0 869400 -3.0410962 -3.0410962 -0.14037479 -0.32246692 -0.0686649 -0.029992551 -3.0410962 0 869500 -3.0410964 -3.0410964 0.11364374 0.12478103 0.049924831 0.16622536 -3.0410964 0 869600 -3.0410964 -3.0410964 0.012504234 -0.029882927 0.05768033 0.0097153001 -3.0410964 0 869700 -3.0410964 -3.0410964 -0.01296857 -0.010425279 -0.015880048 -0.012600382 -3.0410964 0 869800 -3.0410964 -3.0410964 0.0036836325 0.010892923 -0.0040848286 0.004242803 -3.0410964 0 869897 -3.0410964 -3.0410964 1.7829166e-06 9.8312887e-06 1.8433576e-06 -6.3258963e-06 -3.0410964 0 Loop time of 13.3672 on 1 procs for 710 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04092818341 -3.04109641044 -3.04109641044 Force two-norm initial, final = 0.0300827 3.68455e-07 Force max component initial, final = 0.0291011 7.47698e-08 Final line search alpha, max atom move = 0.5 3.73849e-08 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.08 | 13.08 | 13.08 | 0.0 | 97.85 Neigh | 0.0084753 | 0.0084753 | 0.0084753 | 0.0 | 0.06 Comm | 0.07486 | 0.07486 | 0.07486 | 0.0 | 0.56 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.01 Other | | 0.2027 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146502 ave 146502 max 146502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146502 Ave neighs/atom = 1262.95 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 : 869897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869897 -3.0396649 -3.0396649 5.5806045 -1.0965533 0.027433984 17.810933 -3.0396649 0 869900 -3.0396799 -3.0396799 6.5761989 2.4729545 1.8406703 15.414972 -3.0396799 0 870000 -3.0397818 -3.0397818 -0.57474814 -0.50667004 -0.31332362 -0.90425077 -3.0397818 0 870100 -3.0397849 -3.0397849 0.15803643 0.18948651 0.46471404 -0.18009127 -3.0397849 0 870200 -3.0397852 -3.0397852 0.039746675 0.03272777 -0.025825521 0.11233777 -3.0397852 0 870300 -3.0397852 -3.0397852 0.02019288 0.021415718 0.025432352 0.01373057 -3.0397852 0 870400 -3.0397852 -3.0397852 -0.0097577737 -0.013551343 -0.0116195 -0.0041024788 -3.0397852 0 870500 -3.0397852 -3.0397852 0.0005227542 0.011433713 0.0052348524 -0.015100303 -3.0397852 0 870600 -3.0397852 -3.0397852 -0.00073258441 -0.00013178433 -0.0016648456 -0.00040112333 -3.0397852 0 870643 -3.0397852 -3.0397852 1.729568e-05 -2.8805977e-06 1.6213768e-05 3.855387e-05 -3.0397852 0 Loop time of 13.9839 on 1 procs for 746 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03966494868 -3.03978524805 -3.03978524805 Force two-norm initial, final = 0.0252935 2.83054e-07 Force max component initial, final = 0.0244658 5.94786e-08 Final line search alpha, max atom move = 0.5 2.97393e-08 Iterations, force evaluations = 746 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.673 | 13.673 | 13.673 | 0.0 | 97.78 Neigh | 0.018558 | 0.018558 | 0.018558 | 0.0 | 0.13 Comm | 0.07857 | 0.07857 | 0.07857 | 0.0 | 0.56 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.01 Other | | 0.2127 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146546 ave 146546 max 146546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146546 Ave neighs/atom = 1263.33 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 : 870643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870643 -3.0386439 -3.0386439 4.5064099 -1.0399586 0.057453083 14.501735 -3.0386439 0 870700 -3.0387231 -3.0387231 0.9583869 0.59476756 1.1931996 1.0871936 -3.0387231 0 870800 -3.0387248 -3.0387248 0.034748108 0.056309133 -0.070426207 0.1183614 -3.0387248 0 870900 -3.0387249 -3.0387249 -0.016273733 -0.035898322 -0.01205882 -0.00086405629 -3.0387249 0 871000 -3.0387249 -3.0387249 0.042629618 0.042051326 0.029870103 0.055967426 -3.0387249 0 871100 -3.0387249 -3.0387249 0.0054878069 0.0051203479 0.0041986816 0.0071443912 -3.0387249 0 871200 -3.0387249 -3.0387249 0.00053732695 0.0054536813 0.0072633256 -0.011105026 -3.0387249 0 871300 -3.0387249 -3.0387249 -0.0008908289 -0.00088330999 -0.00094931139 -0.00083986532 -3.0387249 0 871400 -3.0387249 -3.0387249 -0.00026550508 1.6369455e-05 -0.00087241481 5.9530117e-05 -3.0387249 0 871500 -3.0387249 -3.0387249 3.544245e-05 0.00010256132 -4.4563734e-05 4.8329766e-05 -3.0387249 0 871600 -3.0387249 -3.0387249 2.9352924e-06 3.1416667e-06 3.7381325e-06 1.9260779e-06 -3.0387249 0 871700 -3.0387249 -3.0387249 1.311648e-08 1.3336733e-08 1.803376e-08 7.9789475e-09 -3.0387249 0 871788 -3.0387249 -3.0387249 -1.6279232e-09 -3.5385615e-09 1.0629301e-08 -1.1974509e-08 -3.0387249 0 Loop time of 21.2015 on 1 procs for 1145 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 = -3.03864393755 -3.038724919 -3.038724919 Force two-norm initial, final = 0.0206053 2.29051e-11 Force max component initial, final = 0.0199283 1.64555e-11 Final line search alpha, max atom move = 1 1.64555e-11 Iterations, force evaluations = 1145 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.741 | 20.741 | 20.741 | 0.0 | 97.83 Neigh | 0.015877 | 0.015877 | 0.015877 | 0.0 | 0.07 Comm | 0.11974 | 0.11974 | 0.11974 | 0.0 | 0.56 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.01 Other | | 0.3234 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146432 ave 146432 max 146432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146432 Ave neighs/atom = 1262.34 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871788 -3.0378522 -3.0378522 3.4808973 -0.88585033 0.047165761 11.281376 -3.0378522 0 871800 -3.0378921 -3.0378921 0.33420208 -0.44919627 1.2956563 0.15614618 -3.0378921 0 871900 -3.0379022 -3.0379022 0.0076655402 -0.047419985 0.086982415 -0.016565809 -3.0379022 0 872000 -3.0379023 -3.0379023 0.012213271 -0.042168004 0.10440702 -0.025599201 -3.0379023 0 872100 -3.0379023 -3.0379023 8.3599679e-05 -0.00053719268 0.0022200053 -0.0014320136 -3.0379023 0 872183 -3.0379023 -3.0379023 -7.2357976e-05 0.00023209461 -0.0004836095 3.4440969e-05 -3.0379023 0 Loop time of 7.36528 on 1 procs for 395 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 = -3.03785224182 -3.03790228119 -3.03790228119 Force two-norm initial, final = 0.0160389 7.78264e-07 Force max component initial, final = 0.0155082 6.64966e-07 Final line search alpha, max atom move = 1 6.64966e-07 Iterations, force evaluations = 395 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2015 | 7.2015 | 7.2015 | 0.0 | 97.78 Neigh | 0.0097589 | 0.0097589 | 0.0097589 | 0.0 | 0.13 Comm | 0.041798 | 0.041798 | 0.041798 | 0.0 | 0.57 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.01 Other | | 0.1116 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146328 ave 146328 max 146328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146328 Ave neighs/atom = 1261.45 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 : 872183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872183 -3.0372779 -3.0372779 2.5165741 -0.67813975 0.045391277 8.1824707 -3.0372779 0 872200 -3.0373002 -3.0373002 -0.44391124 0.4694324 -0.5415593 -1.2596068 -3.0373002 0 872300 -3.0373047 -3.0373047 -0.16842851 -0.40948453 -0.16934429 0.073543287 -3.0373047 0 872400 -3.037305 -3.037305 -0.011945539 -0.014414161 0.009125911 -0.030548367 -3.037305 0 872500 -3.037305 -3.037305 -0.012061721 0.012107078 -0.042849539 -0.005442702 -3.037305 0 872600 -3.0373051 -3.0373051 -0.0028388422 -0.0045595874 -0.0036300457 -0.00032689352 -3.0373051 0 872700 -3.0373051 -3.0373051 0.0011862996 0.0005003297 0.0017045421 0.001354027 -3.0373051 0 872800 -3.0373051 -3.0373051 -7.5054603e-05 -1.8477743e-05 -8.4118962e-05 -0.0001225671 -3.0373051 0 872889 -3.0373051 -3.0373051 3.6285369e-10 2.506533e-09 -2.8388255e-09 1.4208536e-09 -3.0373051 0 Loop time of 13.1119 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 = -3.03727786576 -3.03730505104 -3.03730505104 Force two-norm initial, final = 0.011642 5.54356e-10 Force max component initial, final = 0.0112513 1.21734e-10 Final line search alpha, max atom move = 0.5 6.08669e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 97.84 Neigh | 0.0094349 | 0.0094349 | 0.0094349 | 0.0 | 0.07 Comm | 0.074165 | 0.074165 | 0.074165 | 0.0 | 0.57 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.01 Other | | 0.1989 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146317 ave 146317 max 146317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146317 Ave neighs/atom = 1261.35 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 : 872889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872889 -3.0369119 -3.0369119 1.5926495 -0.4574397 0.028817916 5.2065703 -3.0369119 0 872900 -3.0369211 -3.0369211 0.4364538 0.93493808 0.47385574 -0.099432439 -3.0369211 0 873000 -3.0369236 -3.0369236 -0.060140593 -0.074475456 -0.07325524 -0.032691083 -3.0369236 0 873100 -3.0369236 -3.0369236 -0.09718564 -0.093782437 -0.10469818 -0.093076305 -3.0369236 0 873200 -3.0369237 -3.0369237 -0.0045273332 -0.0039359981 -0.00329653 -0.0063494716 -3.0369237 0 873300 -3.0369237 -3.0369237 -0.00013579148 -1.0053492e-05 -0.00025462237 -0.00014269857 -3.0369237 0 873400 -3.0369237 -3.0369237 -5.1059829e-05 3.5031478e-05 -0.00012897673 -5.923423e-05 -3.0369237 0 873500 -3.0369237 -3.0369237 -2.81892e-06 2.5611372e-06 -7.624071e-06 -3.3938262e-06 -3.0369237 0 873595 -3.0369237 -3.0369237 -1.0425366e-09 7.2627881e-10 6.5985803e-09 -1.0452469e-08 -3.0369237 0 Loop time of 13.0148 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 = -3.03691191152 -3.03692366252 -3.03692366252 Force two-norm initial, final = 0.00742166 3.70224e-11 Force max component initial, final = 0.0071607 1.43755e-11 Final line search alpha, max atom move = 0.5 7.18777e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.74 | 12.74 | 12.74 | 0.0 | 97.89 Neigh | 0.0048461 | 0.0048461 | 0.0048461 | 0.0 | 0.04 Comm | 0.072742 | 0.072742 | 0.072742 | 0.0 | 0.56 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.01 Other | | 0.196 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146565 ave 146565 max 146565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146565 Ave neighs/atom = 1263.49 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 : 873595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873595 -3.0367489 -3.0367489 0.70379976 -0.20787437 0.002750439 2.3165232 -3.0367489 0 873600 -3.0367509 -3.0367509 -0.62673901 -0.12887136 0.34156869 -2.0929143 -3.0367509 0 873700 -3.0367521 -3.0367521 0.0079393627 0.010225816 0.014491456 -0.00089918421 -3.0367521 0 873800 -3.0367521 -3.0367521 -0.00032609305 0.00063368062 0.0043129392 -0.005924899 -3.0367521 0 873840 -3.0367521 -3.0367521 0.00053844897 0.00090150559 0.00058046205 0.00013337928 -3.0367521 0 Loop time of 4.48467 on 1 procs for 245 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 = -3.03674892042 -3.03675209288 -3.03675209288 Force two-norm initial, final = 0.00333763 1.68484e-06 Force max component initial, final = 0.00318637 1.2401e-06 Final line search alpha, max atom move = 1 1.2401e-06 Iterations, force evaluations = 245 489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3908 | 4.3908 | 4.3908 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025354 | 0.025354 | 0.025354 | 0.0 | 0.57 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Other | | 0.0681 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146270 ave 146270 max 146270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146270 Ave neighs/atom = 1260.95 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 : 873840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873840 -3.0367863 -3.0367863 -0.13854021 0.058151963 -0.014950565 -0.45882202 -3.0367863 0 873900 -3.0367873 -3.0367873 0.065614199 0.030880457 0.019591572 0.14637057 -3.0367873 0 874000 -3.0367873 -3.0367873 -0.027248776 -0.035483217 -0.077451511 0.0311884 -3.0367873 0 874100 -3.0367873 -3.0367873 -0.020416435 -0.014064327 -0.023279882 -0.023905098 -3.0367873 0 874200 -3.0367873 -3.0367873 0.00018112142 0.00015835352 -0.00010567529 0.00049068603 -3.0367873 0 874204 -3.0367873 -3.0367873 -1.6232187e-06 -3.470904e-05 1.6809031e-05 1.3030353e-05 -3.0367873 0 Loop time of 6.89782 on 1 procs for 364 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03678626181 -3.03678733566 -3.03678733566 Force two-norm initial, final = 0.000836981 1.68781e-07 Force max component initial, final = 0.000631145 4.77443e-08 Final line search alpha, max atom move = 0.5 2.38722e-08 Iterations, force evaluations = 364 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7534 | 6.7534 | 6.7534 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038972 | 0.038972 | 0.038972 | 0.0 | 0.56 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.01 Other | | 0.1048 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146189 ave 146189 max 146189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146189 Ave neighs/atom = 1260.25 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 : 874204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874204 -3.0370248 -3.0370248 -0.97961397 0.27398596 -0.031817598 -3.1810103 -3.0370248 0 874300 -3.03703 -3.03703 0.010407079 0.02158551 -0.0090237831 0.01865951 -3.03703 0 874400 -3.03703 -3.03703 -0.022451017 -0.031283832 -0.04940254 0.013333322 -3.03703 0 874500 -3.03703 -3.03703 -0.0032491224 -0.007731902 0.00018467776 -0.002200143 -3.03703 0 874557 -3.03703 -3.03703 -2.8620473e-05 3.9569761e-06 1.7284241e-06 -9.154682e-05 -3.03703 0 Loop time of 6.54223 on 1 procs for 353 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 = -3.0370248194 -3.03703002608 -3.03703002608 Force two-norm initial, final = 0.00454855 1.75681e-07 Force max component initial, final = 0.00437568 1.25928e-07 Final line search alpha, max atom move = 0.5 6.2964e-08 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4062 | 6.4062 | 6.4062 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036587 | 0.036587 | 0.036587 | 0.0 | 0.56 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.01 Other | | 0.09899 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146253 ave 146253 max 146253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146253 Ave neighs/atom = 1260.8 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 : 874557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874557 -3.0374686 -3.0374686 -1.7821674 0.51454712 -0.040150587 -5.8208988 -3.0374686 0 874600 -3.0374825 -3.0374825 -0.3003021 -0.19867702 -0.035843616 -0.66638566 -3.0374825 0 874700 -3.0374838 -3.0374838 0.28047593 0.34638105 0.27625695 0.2187898 -3.0374838 0 874800 -3.037484 -3.037484 -0.02562277 -0.065858826 -0.050142687 0.039133202 -3.037484 0 874900 -3.037484 -3.037484 -0.0097282546 0.0078190324 0.0020403167 -0.039044113 -3.037484 0 875000 -3.0374841 -3.0374841 -0.017879604 -0.030728233 -0.0099097252 -0.013000853 -3.0374841 0 875100 -3.0374841 -3.0374841 -0.0014951957 -0.003929668 0.003186516 -0.0037424351 -3.0374841 0 875200 -3.0374841 -3.0374841 0.002854406 0.0058851946 0.002539521 0.00013850234 -3.0374841 0 875274 -3.0374841 -3.0374841 1.4951165e-05 1.6109971e-05 2.7805079e-05 9.3844443e-07 -3.0374841 0 Loop time of 13.3637 on 1 procs for 717 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 = -3.03746857683 -3.03748406601 -3.03748406601 Force two-norm initial, final = 0.00828977 4.0069e-07 Force max component initial, final = 0.00800634 9.72481e-08 Final line search alpha, max atom move = 0.5 4.8624e-08 Iterations, force evaluations = 717 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.079 | 13.079 | 13.079 | 0.0 | 97.87 Neigh | 0.005199 | 0.005199 | 0.005199 | 0.0 | 0.04 Comm | 0.075082 | 0.075082 | 0.075082 | 0.0 | 0.56 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.01 Other | | 0.2036 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146272 ave 146272 max 146272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146272 Ave neighs/atom = 1260.97 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875274 -3.0381247 -3.0381247 -2.6047833 0.6849574 -0.060924384 -8.4383828 -3.0381247 0 875300 -3.0381539 -3.0381539 0.49229658 0.91543289 0.19307522 0.36838163 -3.0381539 0 875400 -3.0381562 -3.0381562 0.28165989 -0.066375959 0.52885269 0.38250295 -3.0381562 0 875500 -3.0381567 -3.0381567 -0.00018010833 0.031232781 -0.062572977 0.030799871 -3.0381567 0 875600 -3.0381568 -3.0381568 -0.018176526 -0.072353117 0.012079552 0.0057439872 -3.0381568 0 875700 -3.0381568 -3.0381568 -0.011631125 0.018369214 0.0026982848 -0.055960874 -3.0381568 0 875800 -3.0381568 -3.0381568 -3.2652282e-05 -0.00051194657 -0.00052537552 0.00093936525 -3.0381568 0 875869 -3.0381568 -3.0381568 -1.1180553e-05 3.3126758e-05 -5.2573223e-06 -6.1411095e-05 -3.0381568 0 Loop time of 11.1245 on 1 procs for 595 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03812473266 -3.03815679137 -3.03815679137 Force two-norm initial, final = 0.0119992 1.08476e-07 Force max component initial, final = 0.0116048 8.44543e-08 Final line search alpha, max atom move = 1 8.44543e-08 Iterations, force evaluations = 595 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.888 | 10.888 | 10.888 | 0.0 | 97.87 Neigh | 0.004986 | 0.004986 | 0.004986 | 0.0 | 0.04 Comm | 0.062481 | 0.062481 | 0.062481 | 0.0 | 0.56 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.01 Other | | 0.1682 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146516 ave 146516 max 146516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146516 Ave neighs/atom = 1263.07 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875869 -3.0390036 -3.0390036 -3.425192 0.81423982 -0.070157658 -11.019658 -3.0390036 0 875900 -3.0390538 -3.0390538 0.25194462 0.44389618 0.4088589 -0.096921216 -3.0390538 0 876000 -3.0390586 -3.0390586 -0.11339169 -0.14916175 -0.16734298 -0.023670334 -3.0390586 0 876100 -3.0390587 -3.0390587 0.0075073667 0.011497812 0.01266591 -0.0016416221 -3.0390587 0 876200 -3.0390587 -3.0390587 -0.00072725171 -0.0011642771 -0.001327525 0.00031004698 -3.0390587 0 876300 -3.0390587 -3.0390587 6.4791852e-05 -3.1834197e-05 -3.6214319e-05 0.00026242407 -3.0390587 0 876400 -3.0390587 -3.0390587 5.8925466e-05 4.8925087e-05 4.4116135e-05 8.3735174e-05 -3.0390587 0 876500 -3.0390587 -3.0390587 3.6041203e-06 2.2780308e-06 1.5774702e-05 -7.2403723e-06 -3.0390587 0 876575 -3.0390587 -3.0390587 1.9190971e-10 9.4011225e-09 -6.3156066e-09 -2.5097868e-09 -3.0390587 0 Loop time of 13.1216 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 = -3.03900356173 -3.03905866959 -3.03905866959 Force two-norm initial, final = 0.015657 1.78702e-10 Force max component initial, final = 0.0151512 3.96305e-11 Final line search alpha, max atom move = 0.5 1.98152e-11 Iterations, force evaluations = 706 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.844 | 12.844 | 12.844 | 0.0 | 97.88 Neigh | 0.005053 | 0.005053 | 0.005053 | 0.0 | 0.04 Comm | 0.073298 | 0.073298 | 0.073298 | 0.0 | 0.56 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.01 Other | | 0.1982 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146672 ave 146672 max 146672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146672 Ave neighs/atom = 1264.41 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 : 876575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876575 -3.0401179 -3.0401179 -4.2519347 0.877313 -0.070069607 -13.563048 -3.0401179 0 876600 -3.0401971 -3.0401971 0.72581038 0.78657367 0.69436486 0.69649262 -3.0401971 0 876700 -3.0402024 -3.0402024 0.093523542 0.18565869 -0.078751848 0.17366378 -3.0402024 0 876800 -3.0402026 -3.0402026 0.008501393 0.00038014062 0.050324154 -0.025200115 -3.0402026 0 876900 -3.0402026 -3.0402026 0.013964479 0.004256135 -0.00375044 0.041387741 -3.0402026 0 877000 -3.0402026 -3.0402026 0.0020280467 0.00066963824 0.0089004252 -0.0034859232 -3.0402026 0 877100 -3.0402026 -3.0402026 -0.0038543964 -0.0017590439 -0.0053531284 -0.004451017 -3.0402026 0 877200 -3.0402026 -3.0402026 -0.00012943279 -0.0011598206 0.00013727765 0.0006342446 -3.0402026 0 877300 -3.0402026 -3.0402026 0.00010479061 8.4173487e-05 -2.9029666e-05 0.000259228 -3.0402026 0 877400 -3.0402026 -3.0402026 -1.2853703e-05 -1.5669518e-05 -1.2910354e-05 -9.9812375e-06 -3.0402026 0 877500 -3.0402026 -3.0402026 -8.0946592e-06 -1.2104831e-05 -4.4816839e-06 -7.6974627e-06 -3.0402026 0 877600 -3.0402026 -3.0402026 -2.5580119e-06 -2.3603814e-06 -6.078706e-06 7.6505159e-07 -3.0402026 0 877700 -3.0402026 -3.0402026 7.00595e-07 7.5794755e-07 4.1847737e-07 9.2536009e-07 -3.0402026 0 877800 -3.0402026 -3.0402026 -1.1792498e-07 -2.4423519e-07 -2.1422135e-07 1.046816e-07 -3.0402026 0 877805 -3.0402026 -3.0402026 3.1888253e-09 -3.8033016e-08 5.2431931e-08 -4.8324386e-09 -3.0402026 0 Loop time of 22.7364 on 1 procs for 1230 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 = -3.040117856 -3.04020260917 -3.04020260917 Force two-norm initial, final = 0.0192581 1.00085e-10 Force max component initial, final = 0.0186427 7.20455e-11 Final line search alpha, max atom move = 1 7.20455e-11 Iterations, force evaluations = 1230 2455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.256 | 22.256 | 22.256 | 0.0 | 97.89 Neigh | 0.0042417 | 0.0042417 | 0.0042417 | 0.0 | 0.02 Comm | 0.12865 | 0.12865 | 0.12865 | 0.0 | 0.57 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.01 Other | | 0.3458 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146707 ave 146707 max 146707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146707 Ave neighs/atom = 1264.72 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877805 -3.0414807 -3.0414807 -5.0793534 0.87350085 -0.042905938 -16.068655 -3.0414807 0 877900 -3.0416011 -3.0416011 -0.12250744 -0.071844283 0.0078615714 -0.3035396 -3.0416011 0 878000 -3.0416018 -3.0416018 -0.037513756 -0.033410715 -0.041928673 -0.037201882 -3.0416018 0 878100 -3.0416018 -3.0416018 -0.037671421 -0.05211704 -0.056271669 -0.0046255548 -3.0416018 0 878200 -3.0416018 -3.0416018 -0.010793931 -0.014423045 -0.015183595 -0.0027751522 -3.0416018 0 878300 -3.0416018 -3.0416018 0.000197469 0.0017239898 0.0012082864 -0.0023398692 -3.0416018 0 878400 -3.0416018 -3.0416018 0.0004757218 0.00017736335 0.00019315125 0.0010566508 -3.0416018 0 878500 -3.0416018 -3.0416018 -9.2241099e-06 -1.1600262e-05 -1.0798296e-05 -5.273772e-06 -3.0416018 0 878600 -3.0416018 -3.0416018 -6.4069107e-07 -2.3604917e-06 -3.0086762e-06 3.4470947e-06 -3.0416018 0 878700 -3.0416018 -3.0416018 -2.6897395e-08 -7.9205047e-08 1.823097e-09 -3.3102349e-09 -3.0416018 0 878745 -3.0416018 -3.0416018 1.1385976e-09 -2.8881717e-10 2.2311176e-09 1.4734925e-09 -3.0416018 0 Loop time of 17.4327 on 1 procs for 940 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 = -3.04148074997 -3.04160182457 -3.04160182457 Force two-norm initial, final = 0.0228028 4.31916e-12 Force max component initial, final = 0.0220787 3.06443e-12 Final line search alpha, max atom move = 1 3.06443e-12 Iterations, force evaluations = 940 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.06 | 17.06 | 17.06 | 0.0 | 97.86 Neigh | 0.009378 | 0.009378 | 0.009378 | 0.0 | 0.05 Comm | 0.097881 | 0.097881 | 0.097881 | 0.0 | 0.56 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.01 Other | | 0.2642 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146607 ave 146607 max 146607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146607 Ave neighs/atom = 1263.85 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 : 878745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878745 -3.0431045 -3.0431045 -5.905338 0.75665508 -0.0088169231 -18.463852 -3.0431045 0 878800 -3.0432612 -3.0432612 -0.69020333 0.74547337 -1.0066852 -1.8093981 -3.0432612 0 878900 -3.0432676 -3.0432676 0.018302726 0.14740752 -0.094994252 0.0024949105 -3.0432676 0 879000 -3.0432678 -3.0432678 0.01891543 0.041802873 0.0024025148 0.012540901 -3.0432678 0 879100 -3.0432678 -3.0432678 0.004204142 0.0018165258 -0.0023764793 0.01317238 -3.0432678 0 879200 -3.0432678 -3.0432678 0.00030793922 -0.0025679868 0.00014321124 0.0033485932 -3.0432678 0 879300 -3.0432678 -3.0432678 0.00017995949 -0.00037449491 0.0001343416 0.00078003179 -3.0432678 0 879356 -3.0432678 -3.0432678 -0.00018975778 -0.00021376314 -9.5298189e-05 -0.00026021202 -3.0432678 0 Loop time of 11.4137 on 1 procs for 611 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 = -3.04310445495 -3.04326782643 -3.04326782643 Force two-norm initial, final = 0.0261903 4.81838e-07 Force max component initial, final = 0.0253588 3.57385e-07 Final line search alpha, max atom move = 1 3.57385e-07 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.162 | 11.162 | 11.162 | 0.0 | 97.79 Neigh | 0.014328 | 0.014328 | 0.014328 | 0.0 | 0.13 Comm | 0.063985 | 0.063985 | 0.063985 | 0.0 | 0.56 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.01 Other | | 0.1729 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146645 ave 146645 max 146645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146645 Ave neighs/atom = 1264.18 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 : 879356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879356 -3.0449954 -3.0449954 -6.7281294 0.45314316 0.082828547 -20.72036 -3.0449954 0 879400 -3.0451927 -3.0451927 1.1403495 1.5725341 2.2453546 -0.39684024 -3.0451927 0 879500 -3.0452042 -3.0452042 0.17105547 0.032895302 0.055005349 0.42526577 -3.0452042 0 879600 -3.0452051 -3.0452051 -0.034865101 -0.20794547 0.25834124 -0.15499107 -3.0452051 0 879700 -3.0452053 -3.0452053 0.0054437348 0.023972232 -0.021601835 0.013960807 -3.0452053 0 879800 -3.0452053 -3.0452053 -0.00075332924 -0.012420662 0.011830115 -0.0016694407 -3.0452053 0 879900 -3.0452053 -3.0452053 0.0020235919 0.0021559454 0.0018705946 0.0020442357 -3.0452053 0 880000 -3.0452053 -3.0452053 9.9961686e-05 0.00026004919 -0.00011446853 0.00015430439 -3.0452053 0 880060 -3.0452053 -3.0452053 -4.7665474e-06 -1.2484851e-05 -4.3874516e-07 -1.3760463e-06 -3.0452053 0 Loop time of 13.1363 on 1 procs for 704 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 = -3.04499536666 -3.04520529281 -3.04520529281 Force two-norm initial, final = 0.0293785 4.55967e-08 Force max component initial, final = 0.0284438 1.71276e-08 Final line search alpha, max atom move = 0.5 8.56381e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.843 | 12.843 | 12.843 | 0.0 | 97.76 Neigh | 0.018665 | 0.018665 | 0.018665 | 0.0 | 0.14 Comm | 0.074347 | 0.074347 | 0.074347 | 0.0 | 0.57 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.01 Other | | 0.1997 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146789 ave 146789 max 146789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146789 Ave neighs/atom = 1265.42 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 : 880060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880060 -3.0471462 -3.0471462 -7.4584057 0.017780704 0.23611944 -22.629117 -3.0471462 0 880100 -3.0473926 -3.0473926 0.131473 1.9509642 0.15250708 -1.7090523 -3.0473926 0 880200 -3.0474018 -3.0474018 0.23186764 0.26703882 0.019650294 0.40891382 -3.0474018 0 880300 -3.0474022 -3.0474022 0.15103371 0.13863831 0.15990687 0.15455596 -3.0474022 0 880400 -3.0474023 -3.0474023 0.029555691 0.046984807 0.043278983 -0.0015967166 -3.0474023 0 880500 -3.0474024 -3.0474024 -0.0066312758 -0.00099454849 -0.0015272664 -0.017372012 -3.0474024 0 880600 -3.0474024 -3.0474024 -0.0048004984 -0.0074446402 -0.0066771889 -0.00027966593 -3.0474024 0 880700 -3.0474024 -3.0474024 0.0019473649 -0.00033936717 0.0012602857 0.004921176 -3.0474024 0 880769 -3.0474024 -3.0474024 -9.2631325e-07 -6.6759764e-06 1.8828076e-06 2.014229e-06 -3.0474024 0 Loop time of 13.089 on 1 procs for 709 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 = -3.04714617314 -3.0474023716 -3.0474023716 Force two-norm initial, final = 0.0320879 4.24386e-07 Force max component initial, final = 0.0310468 8.33179e-08 Final line search alpha, max atom move = 0.5 4.1659e-08 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.802 | 12.802 | 12.802 | 0.0 | 97.81 Neigh | 0.012992 | 0.012992 | 0.012992 | 0.0 | 0.10 Comm | 0.073778 | 0.073778 | 0.073778 | 0.0 | 0.56 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.00 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.01 Other | | 0.1989 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147036 ave 147036 max 147036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147036 Ave neighs/atom = 1267.55 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 : 880769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880769 -3.0495219 -3.0495219 -8.0351108 -0.64709258 0.4962202 -23.95446 -3.0495219 0 880800 -3.0497854 -3.0497854 1.9507425 1.4064396 3.8200286 0.62575939 -3.0497854 0 880900 -3.0498145 -3.0498145 -0.012375649 -0.32193561 0.029841362 0.2549673 -3.0498145 0 881000 -3.0498155 -3.0498155 -0.14181941 -0.30114263 -0.10342 -0.020895591 -3.0498155 0 881100 -3.0498156 -3.0498156 0.012815955 -0.0069708133 0.035668861 0.0097498158 -3.0498156 0 881200 -3.0498156 -3.0498156 0.010978894 0.015508249 0.0059087054 0.011519729 -3.0498156 0 881300 -3.0498156 -3.0498156 0.00046049634 9.1553818e-05 0.00015600389 0.0011339313 -3.0498156 0 881400 -3.0498156 -3.0498156 -5.2171929e-06 -2.6539303e-05 -8.6666008e-07 1.1754385e-05 -3.0498156 0 881500 -3.0498156 -3.0498156 -1.592304e-07 2.4247871e-07 -7.9218116e-07 7.2011251e-08 -3.0498156 0 881511 -3.0498156 -3.0498156 -3.2814135e-07 -2.0786687e-06 2.4765653e-06 -1.3823207e-06 -3.0498156 0 Loop time of 13.6842 on 1 procs for 742 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 = -3.04952187007 -3.04981564301 -3.04981564301 Force two-norm initial, final = 0.0339971 5.38165e-09 Force max component initial, final = 0.0328453 3.39382e-09 Final line search alpha, max atom move = 0.5 1.69691e-09 Iterations, force evaluations = 742 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.385 | 13.385 | 13.385 | 0.0 | 97.81 Neigh | 0.01342 | 0.01342 | 0.01342 | 0.0 | 0.10 Comm | 0.077459 | 0.077459 | 0.077459 | 0.0 | 0.57 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.01 Other | | 0.2071 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147157 ave 147157 max 147157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147157 Ave neighs/atom = 1268.59 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 : 881511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881511 -3.0520391 -3.0520391 -8.3090801 -1.5352463 0.93230626 -24.3243 -3.0520391 0 881600 -3.0523434 -3.0523434 0.32940916 -0.46856467 -0.24163782 1.69843 -3.0523434 0 881700 -3.0523476 -3.0523476 0.24377256 0.42201557 0.066545884 0.24275622 -3.0523476 0 881800 -3.0523486 -3.0523486 0.049857397 -0.086923001 0.28810643 -0.051611241 -3.0523486 0 881900 -3.0523489 -3.0523489 0.12983816 0.18042417 0.069536291 0.13955404 -3.0523489 0 882000 -3.0523489 -3.0523489 0.0010880831 0.0091292933 -0.018940708 0.013075665 -3.0523489 0 882100 -3.0523489 -3.0523489 -0.015600894 -0.0091082401 -0.025967019 -0.011727424 -3.0523489 0 882200 -3.0523489 -3.0523489 -0.00068483051 0.0030945294 -0.0018798758 -0.0032691452 -3.0523489 0 882300 -3.0523489 -3.0523489 -4.3947869e-05 1.9601988e-05 -0.00013055428 -2.0891315e-05 -3.0523489 0 882400 -3.0523489 -3.0523489 3.1928375e-05 3.7884214e-05 2.6108893e-05 3.1792017e-05 -3.0523489 0 882439 -3.0523489 -3.0523489 -8.0079103e-06 7.7277067e-06 -2.5622431e-05 -6.1290068e-06 -3.0523489 0 Loop time of 17.3619 on 1 procs for 928 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 = -3.05203914196 -3.05234891399 -3.05234891399 Force two-norm initial, final = 0.0346082 3.78617e-08 Force max component initial, final = 0.0333315 3.50895e-08 Final line search alpha, max atom move = 1 3.50895e-08 Iterations, force evaluations = 928 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.983 | 16.983 | 16.983 | 0.0 | 97.82 Neigh | 0.017445 | 0.017445 | 0.017445 | 0.0 | 0.10 Comm | 0.097825 | 0.097825 | 0.097825 | 0.0 | 0.56 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.01 Other | | 0.2626 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147217 ave 147217 max 147217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147217 Ave neighs/atom = 1269.11 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 : 882439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882439 -3.0545442 -3.0545442 -8.0942916 -2.6419604 1.5957513 -23.236666 -3.0545442 0 882500 -3.0548177 -3.0548177 1.1396535 -1.2664847 0.76524113 3.9202041 -3.0548177 0 882600 -3.0548311 -3.0548311 -0.4044173 -0.336541 -0.76792087 -0.10879004 -3.0548311 0 882700 -3.054832 -3.054832 -0.045352724 -0.077653134 -0.13672551 0.078320471 -3.054832 0 882800 -3.0548322 -3.0548322 -0.081531764 0.026091621 -0.017414107 -0.25327281 -3.0548322 0 882900 -3.0548323 -3.0548323 -0.019802051 -0.020143039 -0.010889887 -0.028373226 -3.0548323 0 883000 -3.0548323 -3.0548323 -0.0093651029 -0.015931741 -0.010607687 -0.00155588 -3.0548323 0 883100 -3.0548323 -3.0548323 -0.00074868388 0.0010850382 -0.0022147667 -0.0011163232 -3.0548323 0 883200 -3.0548323 -3.0548323 -0.00042949988 0.00038418383 -0.00047104961 -0.0012016338 -3.0548323 0 883300 -3.0548323 -3.0548323 5.7586765e-05 8.8626124e-05 -4.4426093e-05 0.00012856027 -3.0548323 0 Loop time of 16.0247 on 1 procs for 861 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05454416331 -3.05483226869 -3.05483226869 Force two-norm initial, final = 0.0332683 2.44594e-07 Force max component initial, final = 0.0318213 1.76075e-07 Final line search alpha, max atom move = 0.5 8.80376e-08 Iterations, force evaluations = 861 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.672 | 15.672 | 15.672 | 0.0 | 97.80 Neigh | 0.019054 | 0.019054 | 0.019054 | 0.0 | 0.12 Comm | 0.090275 | 0.090275 | 0.090275 | 0.0 | 0.56 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.01 Other | | 0.242 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147246 ave 147246 max 147246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147246 Ave neighs/atom = 1269.36 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 : 883300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883300 -3.0567983 -3.0567983 -7.1890848 -3.9216801 2.5508225 -20.196397 -3.0567983 0 883400 -3.0570137 -3.0570137 0.34863759 -0.18760801 0.41224371 0.82127706 -3.0570137 0 883500 -3.0570194 -3.0570194 0.065166664 -0.064564367 -0.19516927 0.45523363 -3.0570194 0 883600 -3.0570197 -3.0570197 -0.016903871 0.014466846 -0.063412834 -0.0017656238 -3.0570197 0 883700 -3.0570198 -3.0570198 0.077105364 0.076938528 -0.0083532024 0.16273077 -3.0570198 0 883800 -3.0570198 -3.0570198 0.0013870776 0.0010672984 -0.00036120697 0.0034551414 -3.0570198 0 883900 -3.0570198 -3.0570198 0.00019363926 0.00047981057 -0.00011824898 0.00021935619 -3.0570198 0 884000 -3.0570198 -3.0570198 9.2465738e-05 0.00018877998 -4.6840607e-05 0.00013545784 -3.0570198 0 884020 -3.0570198 -3.0570198 -5.9687292e-07 -4.4453625e-07 -1.0709817e-06 -2.7510078e-07 -3.0570198 0 Loop time of 13.5027 on 1 procs for 720 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 = -3.0567982679 -3.0570198159 -3.0570198159 Force two-norm initial, final = 0.029413 1.03298e-08 Force max component initial, final = 0.0276419 2.16779e-09 Final line search alpha, max atom move = 0.5 1.0839e-09 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.202 | 13.202 | 13.202 | 0.0 | 97.77 Neigh | 0.020878 | 0.020878 | 0.020878 | 0.0 | 0.15 Comm | 0.076034 | 0.076034 | 0.076034 | 0.0 | 0.56 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.01 Other | | 0.203 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147350 ave 147350 max 147350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147350 Ave neighs/atom = 1270.26 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 : 884020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884020 -3.0585122 -3.0585122 -5.3904295 -5.021271 3.7462389 -14.896256 -3.0585122 0 884100 -3.0586369 -3.0586369 0.55016656 0.05688687 0.55820442 1.0354084 -3.0586369 0 884200 -3.0586383 -3.0586383 0.014176306 0.057259964 0.070326394 -0.085057438 -3.0586383 0 884300 -3.0586384 -3.0586384 -0.18251135 -0.15207079 -0.13931869 -0.25614456 -3.0586384 0 884400 -3.0586385 -3.0586385 -0.0082850933 -0.015442029 0.0027894111 -0.012202662 -3.0586385 0 884500 -3.0586385 -3.0586385 -0.0010672545 -0.0015691118 -0.0009141262 -0.00071852564 -3.0586385 0 884600 -3.0586385 -3.0586385 -4.8184444e-05 3.4812985e-05 -0.00013480228 -4.456404e-05 -3.0586385 0 884700 -3.0586385 -3.0586385 -7.1541364e-07 -2.3518045e-06 5.9001861e-07 -3.8445508e-07 -3.0586385 0 884726 -3.0586385 -3.0586385 -5.3560424e-09 1.2206745e-09 -9.3609575e-09 -7.9278442e-09 -3.0586385 0 Loop time of 13.1602 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05851221611 -3.05863853799 -3.05863853799 Force two-norm initial, final = 0.0228883 7.8075e-10 Force max component initial, final = 0.020378 1.61489e-10 Final line search alpha, max atom move = 0.5 8.07447e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.87 | 12.87 | 12.87 | 0.0 | 97.80 Neigh | 0.014946 | 0.014946 | 0.014946 | 0.0 | 0.11 Comm | 0.074217 | 0.074217 | 0.074217 | 0.0 | 0.56 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.01 Other | | 0.1995 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147338 ave 147338 max 147338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147338 Ave neighs/atom = 1270.16 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 : 884726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884726 -3.0594508 -3.0594508 -2.9346694 -5.8140989 4.9734358 -7.9633452 -3.0594508 0 884800 -3.0594949 -3.0594949 -0.099965368 -0.039705048 -0.035761974 -0.22442908 -3.0594949 0 884900 -3.0594953 -3.0594953 -0.032368866 0.0010345087 -0.017629303 -0.080511804 -3.0594953 0 885000 -3.0594954 -3.0594954 -0.0056290664 0.0064550704 0.019910476 -0.043252745 -3.0594954 0 885100 -3.0594954 -3.0594954 -0.00021716625 -0.00048530815 9.333658e-05 -0.00025952718 -3.0594954 0 885200 -3.0594954 -3.0594954 -8.1819336e-05 8.3088459e-05 -0.00027575309 -5.2793376e-05 -3.0594954 0 885292 -3.0594954 -3.0594954 3.1838943e-10 -2.5892226e-08 -3.9750496e-08 6.659789e-08 -3.0594954 0 Loop time of 10.7571 on 1 procs for 566 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 = -3.05945076435 -3.05949540603 -3.05949540603 Force two-norm initial, final = 0.0155093 4.06886e-10 Force max component initial, final = 0.0108901 9.10799e-11 Final line search alpha, max atom move = 0.5 4.55399e-11 Iterations, force evaluations = 566 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.527 | 10.527 | 10.527 | 0.0 | 97.86 Neigh | 0.0083969 | 0.0083969 | 0.0083969 | 0.0 | 0.08 Comm | 0.059566 | 0.059566 | 0.059566 | 0.0 | 0.55 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.01 Other | | 0.1614 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147162 ave 147162 max 147162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147162 Ave neighs/atom = 1268.64 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 : 885292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885292 -3.0595646 -3.0595646 -0.2517502 -6.0339051 5.9325077 -0.65385317 -3.0595646 0 885300 -3.0595724 -3.0595724 -0.40195321 -0.057113817 -2.2880373 1.1392915 -3.0595724 0 885400 -3.0595747 -3.0595747 0.063783827 0.16658827 -0.10809463 0.13285784 -3.0595747 0 885500 -3.059575 -3.059575 0.027093516 0.054306325 -0.014717827 0.041692048 -3.059575 0 885600 -3.059575 -3.059575 0.047337637 0.083919738 -0.014270194 0.072363367 -3.059575 0 885700 -3.059575 -3.059575 -0.00080326391 -0.00014594825 -0.00076687284 -0.0014969706 -3.059575 0 885800 -3.059575 -3.059575 0.00016339278 0.00056613113 0.00033364367 -0.00040959645 -3.059575 0 885891 -3.059575 -3.059575 -0.00038975779 -0.00022949806 -0.00034059681 -0.00059917849 -3.059575 0 Loop time of 11.1639 on 1 procs for 599 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05956463641 -3.05957501319 -3.05957501319 Force two-norm initial, final = 0.011714 1.01214e-06 Force max component initial, final = 0.00825008 8.19254e-07 Final line search alpha, max atom move = 1 8.19254e-07 Iterations, force evaluations = 599 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.932 | 10.932 | 10.932 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062309 | 0.062309 | 0.062309 | 0.0 | 0.56 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.01 Other | | 0.1684 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 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 : 885891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885891 -3.0590221 -3.0590221 1.9971279 -5.7058373 6.3699868 5.3272343 -3.0590221 0 885900 -3.0590364 -3.0590364 2.8590101 2.4707301 3.4115118 2.6947886 -3.0590364 0 886000 -3.0590411 -3.0590411 -0.0013919775 -0.027610382 0.0029087343 0.020525715 -3.0590411 0 886100 -3.0590412 -3.0590412 0.037372022 0.092430003 0.096846286 -0.077160223 -3.0590412 0 886200 -3.0590412 -3.0590412 -0.0010210267 -0.00091619814 -0.0017822326 -0.00036464931 -3.0590412 0 886300 -3.0590412 -3.0590412 0.0001824775 -0.00011137022 0.00012253229 0.00053627044 -3.0590412 0 886356 -3.0590412 -3.0590412 6.5735427e-09 -2.4312587e-06 8.333696e-06 -5.8827166e-06 -3.0590412 0 Loop time of 8.6619 on 1 procs for 465 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 = -3.05902205702 -3.05904124389 -3.05904124389 Force two-norm initial, final = 0.013979 1.29038e-07 Force max component initial, final = 0.00870946 3.02842e-08 Final line search alpha, max atom move = 0.5 1.51421e-08 Iterations, force evaluations = 465 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.478 | 8.478 | 8.478 | 0.0 | 97.88 Neigh | 0.004214 | 0.004214 | 0.004214 | 0.0 | 0.05 Comm | 0.049053 | 0.049053 | 0.049053 | 0.0 | 0.57 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.01 Other | | 0.1299 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147198 ave 147198 max 147198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147198 Ave neighs/atom = 1268.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886356 -3.0581039 -3.0581039 3.3885116 -5.0399379 6.183301 9.0221717 -3.0581039 0 886400 -3.0581415 -3.0581415 -0.43423806 -0.90646901 0.40168932 -0.79793448 -3.0581415 0 886500 -3.0581442 -3.0581442 0.14038741 0.25382377 0.037605134 0.12973333 -3.0581442 0 886600 -3.0581442 -3.0581442 -0.002086847 -0.016976316 0.0037335306 0.0069822439 -3.0581442 0 886700 -3.0581442 -3.0581442 -0.0094002532 0.0041406839 -0.018333028 -0.014008415 -3.0581442 0 886800 -3.0581442 -3.0581442 -1.3258893e-06 3.5121329e-05 2.5385038e-05 -6.4484036e-05 -3.0581442 0 886900 -3.0581442 -3.0581442 -8.5062828e-07 -1.0412756e-06 -7.1466444e-07 -7.9594477e-07 -3.0581442 0 886944 -3.0581442 -3.0581442 -1.031797e-08 -2.3566127e-08 -1.1569067e-08 4.1812835e-09 -3.0581442 0 Loop time of 11.0214 on 1 procs for 588 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05810393228 -3.05814421194 -3.05814421194 Force two-norm initial, final = 0.0168541 4.04557e-11 Force max component initial, final = 0.0123371 3.2238e-11 Final line search alpha, max atom move = 0.5 1.6119e-11 Iterations, force evaluations = 588 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.785 | 10.785 | 10.785 | 0.0 | 97.85 Neigh | 0.0087318 | 0.0087318 | 0.0087318 | 0.0 | 0.08 Comm | 0.061475 | 0.061475 | 0.061475 | 0.0 | 0.56 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.01 Other | | 0.1657 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147498 ave 147498 max 147498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147498 Ave neighs/atom = 1271.53 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 : 886944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886944 -3.0570692 -3.0570692 3.923992 -4.1678766 5.530424 10.409428 -3.0570692 0 887000 -3.0571168 -3.0571168 -0.37272083 -0.069371457 -0.031653761 -1.0171373 -3.0571168 0 887100 -3.0571195 -3.0571195 -0.28336169 -0.60221261 0.0085789593 -0.25645144 -3.0571195 0 887200 -3.0571198 -3.0571198 0.0027325852 0.025280957 -0.025764616 0.0086814152 -3.0571198 0 887300 -3.0571198 -3.0571198 -0.0081339573 -0.0077126405 -0.0076987938 -0.0089904377 -3.0571198 0 887400 -3.0571198 -3.0571198 -0.0042932326 -0.0060694317 -0.0058951677 -0.00091509823 -3.0571198 0 887500 -3.0571198 -3.0571198 0.0030779101 0.0020851222 0.0033770526 0.0037715554 -3.0571198 0 887600 -3.0571198 -3.0571198 -0.00019977736 -8.262157e-05 -0.00012954566 -0.00038716486 -3.0571198 0 887655 -3.0571198 -3.0571198 1.4743493e-06 -4.2653914e-06 -2.7876348e-06 1.1476074e-05 -3.0571198 0 Loop time of 13.2464 on 1 procs for 711 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 = -3.05706915814 -3.05711981906 -3.05711981906 Force two-norm initial, final = 0.0175774 4.08571e-08 Force max component initial, final = 0.0142367 1.56946e-08 Final line search alpha, max atom move = 0.5 7.84732e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.961 | 12.961 | 12.961 | 0.0 | 97.84 Neigh | 0.0086083 | 0.0086083 | 0.0086083 | 0.0 | 0.06 Comm | 0.074714 | 0.074714 | 0.074714 | 0.0 | 0.56 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.01 Other | | 0.2014 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147506 ave 147506 max 147506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147506 Ave neighs/atom = 1271.6 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 : 887655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887655 -3.0560957 -3.0560957 3.7724817 -3.2824742 4.6002799 9.9996394 -3.0560957 0 887700 -3.0561384 -3.0561384 0.3388052 0.85693907 -0.039706851 0.19918338 -3.0561384 0 887800 -3.0561418 -3.0561418 -0.034923402 -0.1679141 0.2261468 -0.16300291 -3.0561418 0 887900 -3.0561419 -3.0561419 -0.017252129 -0.047149071 -0.0054789222 0.00087160732 -3.0561419 0 888000 -3.056142 -3.056142 0.00048063144 0.0036269118 -0.011103537 0.0089185196 -3.056142 0 888100 -3.056142 -3.056142 0.00032531188 -0.00012464877 -0.0010412481 0.0021418325 -3.056142 0 888200 -3.056142 -3.056142 5.721958e-06 -0.00015617091 4.0448289e-05 0.00013288849 -3.056142 0 888300 -3.056142 -3.056142 1.3012436e-07 -1.586118e-05 -1.255237e-05 2.8803923e-05 -3.056142 0 888377 -3.056142 -3.056142 2.5998325e-06 2.3895961e-06 2.8094777e-06 2.6004238e-06 -3.056142 0 Loop time of 13.569 on 1 procs for 722 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 = -3.05609572399 -3.05614196055 -3.05614196055 Force two-norm initial, final = 0.0161884 8.15376e-09 Force max component initial, final = 0.0136792 3.84381e-09 Final line search alpha, max atom move = 0.5 1.9219e-09 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.277 | 13.277 | 13.277 | 0.0 | 97.85 Neigh | 0.0086651 | 0.0086651 | 0.0086651 | 0.0 | 0.06 Comm | 0.075854 | 0.075854 | 0.075854 | 0.0 | 0.56 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.01 Other | | 0.2061 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147606 ave 147606 max 147606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147606 Ave neighs/atom = 1272.47 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 : 888377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888377 -3.0552874 -3.0552874 3.1695431 -2.4500411 3.5448137 8.4138567 -3.0552874 0 888400 -3.0553176 -3.0553176 0.13798663 -0.074394495 0.1918206 0.29653378 -3.0553176 0 888500 -3.0553204 -3.0553204 -0.021663177 -0.046741425 0.038736497 -0.056984603 -3.0553204 0 888600 -3.0553205 -3.0553205 0.0060302889 0.0010188667 -0.0017426399 0.01881464 -3.0553205 0 888700 -3.0553205 -3.0553205 0.00060106312 0.00060176432 0.0010121798 0.00018924528 -3.0553205 0 888733 -3.0553205 -3.0553205 7.1217953e-07 -6.2518136e-06 9.9154376e-06 -1.5270854e-06 -3.0553205 0 Loop time of 6.61422 on 1 procs for 356 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 = -3.05528740392 -3.05532046567 -3.05532046567 Force two-norm initial, final = 0.0133448 1.24385e-07 Force max component initial, final = 0.0115124 3.01464e-08 Final line search alpha, max atom move = 0.5 1.50732e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4683 | 6.4683 | 6.4683 | 0.0 | 97.79 Neigh | 0.0084226 | 0.0084226 | 0.0084226 | 0.0 | 0.13 Comm | 0.037333 | 0.037333 | 0.037333 | 0.0 | 0.56 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.01 Other | | 0.09958 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147578 ave 147578 max 147578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147578 Ave neighs/atom = 1272.22 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 : 888733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888733 -3.0546997 -3.0546997 2.3164639 -1.6737761 2.4444204 6.1787475 -3.0546997 0 888800 -3.0547176 -3.0547176 -0.39299054 -0.18975687 -0.22005964 -0.76915511 -3.0547176 0 888900 -3.054718 -3.054718 -0.058456836 -0.055482198 -0.053551617 -0.066336693 -3.054718 0 889000 -3.054718 -3.054718 -0.046375999 -0.055818566 -0.057910102 -0.025399329 -3.054718 0 889100 -3.0547181 -3.0547181 -0.0045774257 0.0066606448 -0.0096924467 -0.010700475 -3.0547181 0 889200 -3.0547181 -3.0547181 8.2338058e-05 -0.00082694492 0.00098170617 9.2252921e-05 -3.0547181 0 889300 -3.0547181 -3.0547181 1.1485756e-06 2.009127e-06 -4.8767287e-08 1.4853672e-06 -3.0547181 0 889400 -3.0547181 -3.0547181 2.3431959e-08 -6.3259289e-08 2.2870003e-08 1.1068516e-07 -3.0547181 0 889439 -3.0547181 -3.0547181 -1.2475154e-10 -5.1283107e-09 5.0901147e-10 4.2450446e-09 -3.0547181 0 Loop time of 13.0319 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 = -3.05469969096 -3.05471805312 -3.05471805312 Force two-norm initial, final = 0.00968772 6.6104e-11 Force max component initial, final = 0.0084557 1.4521e-11 Final line search alpha, max atom move = 0.5 7.2605e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.754 | 12.754 | 12.754 | 0.0 | 97.87 Neigh | 0.00419 | 0.00419 | 0.00419 | 0.0 | 0.03 Comm | 0.07339 | 0.07339 | 0.07339 | 0.0 | 0.56 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.01 Other | | 0.1988 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147314 ave 147314 max 147314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147314 Ave neighs/atom = 1269.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889439 -3.0543607 -3.0543607 1.3516442 -0.90977065 1.3862076 3.5784956 -3.0543607 0 889500 -3.0543675 -3.0543675 -0.33669095 -0.53259157 -0.28313745 -0.19434383 -3.0543675 0 889600 -3.0543676 -3.0543676 -0.0030295841 -0.0017332422 0.043485336 -0.050840846 -3.0543676 0 889700 -3.0543676 -3.0543676 -0.00069172845 1.4845804e-05 -0.0016113605 -0.00047867071 -3.0543676 0 889794 -3.0543676 -3.0543676 8.8835401e-09 9.5935916e-07 -2.9052229e-07 -6.4218625e-07 -3.0543676 0 Loop time of 6.64786 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05436065979 -3.05436763083 -3.05436763083 Force two-norm initial, final = 0.00559971 2.92805e-08 Force max component initial, final = 0.0048979 6.47045e-09 Final line search alpha, max atom move = 0.5 3.23523e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5099 | 6.5099 | 6.5099 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037144 | 0.037144 | 0.037144 | 0.0 | 0.56 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.01 Other | | 0.1003 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147630 ave 147630 max 147630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147630 Ave neighs/atom = 1272.67 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 : 889794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889794 -3.0542826 -3.0542826 0.33545525 -0.20015043 0.33365878 0.87285739 -3.0542826 0 889800 -3.0542836 -3.0542836 -0.053390046 -0.35940445 -0.15968348 0.3589178 -3.0542836 0 889900 -3.054284 -3.054284 -0.017803758 -0.031150235 -0.032621533 0.010360494 -3.054284 0 890000 -3.054284 -3.054284 0.0056900331 -0.0057711295 -0.0030976847 0.025938914 -3.054284 0 890100 -3.054284 -3.054284 0.0021146573 0.0019324576 0.0019956342 0.0024158801 -3.054284 0 890172 -3.054284 -3.054284 -0.00018855758 -0.00019155387 -0.00014047005 -0.00023364883 -3.054284 0 Loop time of 7.13629 on 1 procs for 378 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05428258822 -3.05428404268 -3.05428404268 Force two-norm initial, final = 0.00147219 4.93677e-07 Force max component initial, final = 0.00119478 3.19821e-07 Final line search alpha, max atom move = 0.5 1.59911e-07 Iterations, force evaluations = 378 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9879 | 6.9879 | 6.9879 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039879 | 0.039879 | 0.039879 | 0.0 | 0.56 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.01 Other | | 0.108 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147582 ave 147582 max 147582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147582 Ave neighs/atom = 1272.26 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 : 890172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890172 -3.0544676 -3.0544676 -0.67426765 0.48377761 -0.67302861 -1.8335519 -3.0544676 0 890200 -3.05447 -3.05447 0.016028862 -0.0090895617 -0.1030548 0.16023094 -3.05447 0 890300 -3.0544702 -3.0544702 0.082241186 0.09432302 0.15157714 0.00082339446 -3.0544702 0 890400 -3.0544703 -3.0544703 -0.04038692 -0.043026657 -0.017559462 -0.060574643 -3.0544703 0 890500 -3.0544703 -3.0544703 -3.6943087e-06 -0.0081578268 -0.00914459 0.017291334 -3.0544703 0 890579 -3.0544703 -3.0544703 -7.3669008e-07 -7.5119951e-07 -1.7122548e-06 2.5338402e-07 -3.0544703 0 Loop time of 7.58221 on 1 procs for 407 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05446758559 -3.05447027999 -3.05447027999 Force two-norm initial, final = 0.00289843 1.12544e-07 Force max component initial, final = 0.00250984 3.17441e-08 Final line search alpha, max atom move = 0.5 1.58721e-08 Iterations, force evaluations = 407 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4252 | 7.4252 | 7.4252 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042038 | 0.042038 | 0.042038 | 0.0 | 0.55 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.01 Other | | 0.1144 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147526 ave 147526 max 147526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147526 Ave neighs/atom = 1271.78 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 : 890579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890579 -3.054909 -3.054909 -1.6353315 1.1625637 -1.6742979 -4.3942602 -3.054909 0 890600 -3.0549185 -3.0549185 0.07596863 0.046184245 -0.1534653 0.33518695 -3.0549185 0 890700 -3.0549193 -3.0549193 0.0051701305 0.010385041 0.0090844358 -0.003959085 -3.0549193 0 890800 -3.0549194 -3.0549194 0.00032325981 0.0015751679 -0.00022817838 -0.00037721012 -3.0549194 0 890900 -3.0549194 -3.0549194 0.00010288536 0.00044650817 -0.00024146928 0.0001036172 -3.0549194 0 891000 -3.0549194 -3.0549194 9.4979427e-07 4.1472766e-06 -3.6522002e-08 -1.2613718e-06 -3.0549194 0 891100 -3.0549194 -3.0549194 1.1050991e-07 1.5936269e-06 -9.095422e-07 -3.5255498e-07 -3.0549194 0 891200 -3.0549194 -3.0549194 9.1539561e-09 4.0819798e-07 -1.6380104e-07 -2.1693507e-07 -3.0549194 0 891284 -3.0549194 -3.0549194 -6.6125204e-11 1.588955e-09 -3.7872176e-09 1.999887e-09 -3.0549194 0 Loop time of 13.1933 on 1 procs for 705 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05490904951 -3.05491936967 -3.05491936967 Force two-norm initial, final = 0.00685899 6.80756e-12 Force max component initial, final = 0.0060148 5.18345e-12 Final line search alpha, max atom move = 0.5 2.59172e-12 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.919 | 12.919 | 12.919 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073534 | 0.073534 | 0.073534 | 0.0 | 0.56 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.01 Other | | 0.2001 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147610 ave 147610 max 147610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147610 Ave neighs/atom = 1272.5 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 : 891284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891284 -3.0555879 -3.0555879 -2.4931052 1.8268338 -2.6446241 -6.6615255 -3.0555879 0 891300 -3.0556077 -3.0556077 -0.9690161 -1.1130476 -0.77022278 -1.023778 -3.0556077 0 891400 -3.0556106 -3.0556106 0.020184305 -0.018226521 0.025939904 0.052839533 -3.0556106 0 891500 -3.0556106 -3.0556106 0.0081154051 0.015311155 0.010917901 -0.0018828407 -3.0556106 0 891600 -3.0556106 -3.0556106 -0.00047420776 0.00018525845 0.00079587628 -0.002403758 -3.0556106 0 891700 -3.0556106 -3.0556106 -8.8678982e-05 -0.00020456893 -1.1655921e-05 -4.9812093e-05 -3.0556106 0 891800 -3.0556106 -3.0556106 -6.7514013e-05 -6.2835769e-05 -9.2361101e-05 -4.7345169e-05 -3.0556106 0 891900 -3.0556106 -3.0556106 -6.9795525e-08 -5.1914877e-08 -1.0950361e-07 -4.7968092e-08 -3.0556106 0 891990 -3.0556106 -3.0556106 1.3160844e-10 4.4488267e-10 -2.2289265e-10 1.728353e-10 -3.0556106 0 Loop time of 13.2873 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 = -3.05558791266 -3.05561060986 -3.05561060986 Force two-norm initial, final = 0.0104492 4.1331e-12 Force max component initial, final = 0.00911726 9.23796e-13 Final line search alpha, max atom move = 0.5 4.61898e-13 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.008 | 13.008 | 13.008 | 0.0 | 97.90 Neigh | 0.0041971 | 0.0041971 | 0.0041971 | 0.0 | 0.03 Comm | 0.073985 | 0.073985 | 0.073985 | 0.0 | 0.56 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.01 Other | | 0.2 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147622 ave 147622 max 147622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147622 Ave neighs/atom = 1272.6 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891990 -3.0564653 -3.0564653 -3.1826793 2.5335683 -3.5999433 -8.4816629 -3.0564653 0 892000 -3.0564935 -3.0564935 -1.5615634 -6.1329598 -0.53243469 1.9807043 -3.0564935 0 892100 -3.0565011 -3.0565011 -0.3973567 -0.57593585 -0.038402013 -0.57773223 -3.0565011 0 892200 -3.0565019 -3.0565019 0.035332101 0.11928397 -0.050157929 0.036870266 -3.0565019 0 892300 -3.0565019 -3.0565019 -0.0069093925 -0.019405696 0.032626627 -0.033949108 -3.0565019 0 892400 -3.0565019 -3.0565019 -0.00095833574 -0.012906808 0.0060757629 0.003956038 -3.0565019 0 892500 -3.0565019 -3.0565019 7.8256401e-05 -0.00026657801 -0.00015508848 0.0006564357 -3.0565019 0 892574 -3.0565019 -3.0565019 1.346784e-05 -1.0345666e-05 5.4601358e-05 -3.8521723e-06 -3.0565019 0 Loop time of 10.9949 on 1 procs for 584 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 = -3.05646529105 -3.0565019055 -3.0565019055 Force two-norm initial, final = 0.0134797 9.85417e-08 Force max component initial, final = 0.0116066 7.47075e-08 Final line search alpha, max atom move = 0.5 3.73537e-08 Iterations, force evaluations = 584 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.761 | 10.761 | 10.761 | 0.0 | 97.87 Neigh | 0.0050209 | 0.0050209 | 0.0050209 | 0.0 | 0.05 Comm | 0.061547 | 0.061547 | 0.061547 | 0.0 | 0.56 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.01 Other | | 0.1664 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147718 ave 147718 max 147718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147718 Ave neighs/atom = 1273.43 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892574 -3.0574689 -3.0574689 -3.5431764 3.3211635 -4.4878826 -9.4628102 -3.0574689 0 892600 -3.0575108 -3.0575108 0.03848791 -0.18910344 -0.11417327 0.41874045 -3.0575108 0 892700 -3.0575153 -3.0575153 -0.034646057 -0.0031954861 -0.070456274 -0.03028641 -3.0575153 0 892800 -3.0575153 -3.0575153 0.0072964787 0.0040119509 0.01580846 0.0020690252 -3.0575153 0 892900 -3.0575153 -3.0575153 -0.0047524601 -0.012156936 -0.011480329 0.0093798848 -3.0575153 0 893000 -3.0575153 -3.0575153 -0.0017857312 -0.0022310022 -0.0004303711 -0.0026958203 -3.0575153 0 893100 -3.0575153 -3.0575153 -0.00013459015 5.8912524e-05 -0.00038513717 -7.7545811e-05 -3.0575153 0 893200 -3.0575153 -3.0575153 -4.0330757e-08 -3.480711e-07 2.460917e-07 -1.9012869e-08 -3.0575153 0 893300 -3.0575153 -3.0575153 4.6537268e-10 2.2678428e-09 4.5188289e-09 -5.3905537e-09 -3.0575153 0 893396 -3.0575153 -3.0575153 -9.7385953e-12 -1.4862646e-10 -2.018144e-10 3.2122507e-10 -3.0575153 0 Loop time of 15.3108 on 1 procs for 822 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05746888196 -3.05751534291 -3.05751534291 Force two-norm initial, final = 0.0154745 6.6871e-13 Force max component initial, final = 0.0129466 4.39509e-13 Final line search alpha, max atom move = 1 4.39509e-13 Iterations, force evaluations = 822 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.981 | 14.981 | 14.981 | 0.0 | 97.85 Neigh | 0.010167 | 0.010167 | 0.010167 | 0.0 | 0.07 Comm | 0.086319 | 0.086319 | 0.086319 | 0.0 | 0.56 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.01 Other | | 0.2319 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147714 ave 147714 max 147714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147714 Ave neighs/atom = 1273.4 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 : 893396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893396 -3.0584728 -3.0584728 -3.4817346 4.1044153 -5.2690005 -9.2806187 -3.0584728 0 893400 -3.0584938 -3.0584938 -7.3443319 -4.5225461 -0.069667895 -17.440782 -3.0584938 0 893500 -3.0585179 -3.0585179 -0.01930989 -0.54184075 0.36250323 0.12140785 -3.0585179 0 893600 -3.0585186 -3.0585186 -0.037801722 0.024251679 -0.16051796 0.022861112 -3.0585186 0 893700 -3.0585186 -3.0585186 0.013459859 0.020118025 0.051430107 -0.031168555 -3.0585186 0 893800 -3.0585186 -3.0585186 -0.014087549 -0.015908193 -0.017138099 -0.0092163538 -3.0585186 0 893900 -3.0585186 -3.0585186 0.0038553622 0.00066573525 0.018999021 -0.0080986694 -3.0585186 0 894000 -3.0585186 -3.0585186 0.00069117294 0.0045356306 -0.0028932466 0.00043113483 -3.0585186 0 894100 -3.0585186 -3.0585186 -3.09046e-05 -0.0013715579 0.0014483812 -0.00016953714 -3.0585186 0 894200 -3.0585186 -3.0585186 -0.0002028678 -0.00042674738 -0.00011093108 -7.0924944e-05 -3.0585186 0 894300 -3.0585186 -3.0585186 4.1958596e-07 4.3994633e-06 1.2277121e-06 -4.3684176e-06 -3.0585186 0 894349 -3.0585186 -3.0585186 2.607638e-08 1.4002473e-07 1.3096948e-07 -1.9276508e-07 -3.0585186 0 Loop time of 17.9725 on 1 procs for 953 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 = -3.05847282308 -3.05851860598 -3.05851860598 Force two-norm initial, final = 0.0160568 4.87243e-10 Force max component initial, final = 0.0126946 2.6369e-10 Final line search alpha, max atom move = 1 2.6369e-10 Iterations, force evaluations = 953 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.588 | 17.588 | 17.588 | 0.0 | 97.86 Neigh | 0.010162 | 0.010162 | 0.010162 | 0.0 | 0.06 Comm | 0.10009 | 0.10009 | 0.10009 | 0.0 | 0.56 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.01 Other | | 0.2729 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147562 ave 147562 max 147562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147562 Ave neighs/atom = 1272.09 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 : 894349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894349 -3.0592811 -3.0592811 -2.7435601 4.9685266 -5.8446224 -7.3545844 -3.0592811 0 894400 -3.05931 -3.05931 -0.39136763 -1.0184693 -0.19840428 0.042770713 -3.05931 0 894500 -3.059312 -3.059312 -0.31894711 -0.43779006 -0.19972808 -0.3193232 -3.059312 0 894600 -3.0593122 -3.0593122 -0.032358625 0.036987062 -0.070079499 -0.063983439 -3.0593122 0 894700 -3.0593122 -3.0593122 -0.018327785 -0.034685206 -0.0061093115 -0.014188836 -3.0593122 0 894800 -3.0593123 -3.0593123 -0.041092723 -0.080533429 0.0043040089 -0.047048748 -3.0593123 0 894900 -3.0593123 -3.0593123 -0.00010103786 0.00063349953 -0.00057805037 -0.00035856275 -3.0593123 0 895000 -3.0593123 -3.0593123 0.00033769383 0.00029723733 0.00033646149 0.00037938266 -3.0593123 0 895059 -3.0593123 -3.0593123 5.1793659e-07 6.2856638e-06 -2.8178684e-06 -1.9139856e-06 -3.0593123 0 Loop time of 13.2558 on 1 procs for 710 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 = -3.05928112706 -3.05931225975 -3.05931225975 Force two-norm initial, final = 0.0148322 2.33073e-08 Force max component initial, final = 0.0100579 8.5926e-09 Final line search alpha, max atom move = 0.5 4.2963e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.971 | 12.971 | 12.971 | 0.0 | 97.85 Neigh | 0.0092959 | 0.0092959 | 0.0092959 | 0.0 | 0.07 Comm | 0.074186 | 0.074186 | 0.074186 | 0.0 | 0.56 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 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: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147526 ave 147526 max 147526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147526 Ave neighs/atom = 1271.78 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 : 895059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895059 -3.0596333 -3.0596333 -1.140145 5.72487 -6.0645148 -3.0807902 -3.0596333 0 895100 -3.0596449 -3.0596449 0.044144832 0.39180013 0.26769569 -0.52706132 -3.0596449 0 895200 -3.0596454 -3.0596454 -0.1715262 -0.069849087 -0.10798066 -0.33674886 -3.0596454 0 895300 -3.0596455 -3.0596455 -0.019352086 -0.022076687 -0.024346925 -0.011632647 -3.0596455 0 895400 -3.0596455 -3.0596455 -0.0027251523 -0.0072955488 -0.0081431177 0.0072632095 -3.0596455 0 895500 -3.0596455 -3.0596455 0.0020823049 -0.00082149797 0.0027694569 0.0042989557 -3.0596455 0 895600 -3.0596455 -3.0596455 0.00018159953 0.00025957959 0.00018436044 0.00010085857 -3.0596455 0 895700 -3.0596455 -3.0596455 1.2216483e-06 2.2195716e-06 7.3058013e-08 1.3723152e-06 -3.0596455 0 895763 -3.0596455 -3.0596455 -8.3861057e-08 -3.9316593e-07 4.2822331e-07 -2.8664056e-07 -3.0596455 0 Loop time of 13.1144 on 1 procs for 704 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 = -3.05963334555 -3.05964551636 -3.05964551636 Force two-norm initial, final = 0.0122808 1.78733e-09 Force max component initial, final = 0.00829231 5.85635e-10 Final line search alpha, max atom move = 0.5 2.92818e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.841 | 12.841 | 12.841 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073064 | 0.073064 | 0.073064 | 0.0 | 0.56 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.01 Other | | 0.1996 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 895763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895763 -3.0592689 -3.0592689 1.3431997 6.2143038 -5.7880751 3.6033703 -3.0592689 0 895800 -3.0592846 -3.0592846 -0.13849146 -0.1909439 -0.083307719 -0.14122275 -3.0592846 0 895900 -3.0592859 -3.0592859 -0.06305867 0.018916598 -0.03369258 -0.17440003 -3.0592859 0 896000 -3.0592864 -3.0592864 -0.052770571 -0.165564 0.027668648 -0.020416363 -3.0592864 0 896100 -3.0592866 -3.0592866 -0.025236943 0.00028790094 -0.059487172 -0.016511557 -3.0592866 0 896200 -3.0592867 -3.0592867 -0.0020445322 3.41606e-05 0.0015261377 -0.0076938949 -3.0592867 0 896300 -3.0592867 -3.0592867 -0.0039338844 -0.0044178597 -0.014306237 0.006922444 -3.0592867 0 896400 -3.0592867 -3.0592867 3.5213909e-05 3.6453502e-05 1.2595426e-05 5.6592798e-05 -3.0592867 0 896469 -3.0592867 -3.0592867 -2.9979365e-10 1.0767536e-07 -2.1089182e-07 1.0231708e-07 -3.0592867 0 Loop time of 13.0422 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05926885992 -3.05928671842 -3.05928671842 Force two-norm initial, final = 0.0128179 3.81127e-09 Force max component initial, final = 0.00849656 8.09115e-10 Final line search alpha, max atom move = 0.5 4.04558e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.765 | 12.765 | 12.765 | 0.0 | 97.87 Neigh | 0.0045707 | 0.0045707 | 0.0045707 | 0.0 | 0.04 Comm | 0.073406 | 0.073406 | 0.073406 | 0.0 | 0.56 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.01 Other | | 0.1983 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147290 ave 147290 max 147290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147290 Ave neighs/atom = 1269.74 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 : 896469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896469 -3.058054 -3.058054 4.3904106 6.2138812 -5.0059652 11.963316 -3.058054 0 896500 -3.0581269 -3.0581269 -0.2391645 -0.061485229 -0.41806138 -0.23794689 -3.0581269 0 896600 -3.0581313 -3.0581313 0.12184453 0.34428144 -0.18505299 0.20630513 -3.0581313 0 896700 -3.0581317 -3.0581317 -0.029996318 -0.09773778 0.017173991 -0.0094251635 -3.0581317 0 896800 -3.0581317 -3.0581317 -0.0027796281 -0.0047382314 -0.0014366385 -0.0021640143 -3.0581317 0 896900 -3.0581317 -3.0581317 0.0015721692 0.0017785749 0.0013016768 0.0016362559 -3.0581317 0 897000 -3.0581317 -3.0581317 -2.9917652e-05 0.00022313534 3.0905705e-05 -0.000343794 -3.0581317 0 897100 -3.0581317 -3.0581317 -3.7746683e-05 -7.0600947e-05 -8.2377247e-05 3.9738145e-05 -3.0581317 0 897200 -3.0581317 -3.0581317 4.588553e-06 6.0465592e-06 5.4244271e-06 2.2946728e-06 -3.0581317 0 897300 -3.0581317 -3.0581317 1.648234e-06 3.0593779e-06 1.8849671e-06 3.5710546e-10 -3.0581317 0 897400 -3.0581317 -3.0581317 6.8266927e-07 1.9760252e-06 7.4258652e-07 -6.7060393e-07 -3.0581317 0 897500 -3.0581317 -3.0581317 3.082407e-08 2.1254413e-07 3.3740869e-08 -1.5381279e-07 -3.0581317 0 897533 -3.0581317 -3.0581317 7.4890276e-08 -3.6465514e-08 1.0475673e-07 1.5637961e-07 -3.0581317 0 Loop time of 19.9183 on 1 procs for 1064 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 = -3.05805400055 -3.05813167308 -3.05813167308 Force two-norm initial, final = 0.020318 2.76485e-10 Force max component initial, final = 0.0163581 2.1381e-10 Final line search alpha, max atom move = 0.5 1.06905e-10 Iterations, force evaluations = 1064 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.49 | 19.49 | 19.49 | 0.0 | 97.85 Neigh | 0.014672 | 0.014672 | 0.014672 | 0.0 | 0.07 Comm | 0.11137 | 0.11137 | 0.11137 | 0.0 | 0.56 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.01 Other | | 0.3008 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147318 ave 147318 max 147318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147318 Ave neighs/atom = 1269.98 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 : 897533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897533 -3.0560843 -3.0560843 7.3164606 5.5644354 -3.8941345 20.279081 -3.0560843 0 897600 -3.0562669 -3.0562669 -0.34506026 -0.84713288 0.081192593 -0.26924049 -3.0562669 0 897700 -3.0562691 -3.0562691 -0.031791789 -0.053482205 -0.046458619 0.0045654574 -3.0562691 0 897800 -3.0562692 -3.0562692 -0.059426186 -0.020116647 0.0052929799 -0.16345489 -3.0562692 0 897900 -3.0562692 -3.0562692 0.00064424166 0.0019983847 -0.0012980115 0.0012323518 -3.0562692 0 898000 -3.0562692 -3.0562692 0.00047029466 -0.00069382015 0.0012322339 0.00087247027 -3.0562692 0 898100 -3.0562692 -3.0562692 3.3503807e-05 -5.9045157e-05 -5.9717437e-05 0.00021927401 -3.0562692 0 898200 -3.0562692 -3.0562692 1.7538401e-07 7.2165623e-06 -9.6505204e-06 2.9601102e-06 -3.0562692 0 898239 -3.0562692 -3.0562692 2.9009273e-09 1.5256609e-08 2.1485124e-09 -8.7023394e-09 -3.0562692 0 Loop time of 13.3377 on 1 procs for 706 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 = -3.05608430041 -3.05626923899 -3.05626923899 Force two-norm initial, final = 0.0303493 2.19666e-09 Force max component initial, final = 0.0277354 5.9769e-10 Final line search alpha, max atom move = 0.5 2.98845e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.049 | 13.049 | 13.049 | 0.0 | 97.84 Neigh | 0.009676 | 0.009676 | 0.009676 | 0.0 | 0.07 Comm | 0.07441 | 0.07441 | 0.07441 | 0.0 | 0.56 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.01 Other | | 0.2032 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147218 ave 147218 max 147218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147218 Ave neighs/atom = 1269.12 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 : 898239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898239 -3.0536442 -3.0536442 9.4466417 4.3562048 -2.7130471 26.696767 -3.0536442 0 898300 -3.0539307 -3.0539307 -0.72508844 -1.0704804 0.19980237 -1.3045873 -3.0539307 0 898400 -3.0539367 -3.0539367 0.20094477 0.29021545 0.084669976 0.22794887 -3.0539367 0 898500 -3.053937 -3.053937 0.052768774 0.083361743 0.098387345 -0.023442767 -3.053937 0 898600 -3.053937 -3.053937 0.0090112959 -0.055449261 0.0024653816 0.080017767 -3.053937 0 898700 -3.053937 -3.053937 -0.0073603547 -0.004684936 -0.0049249091 -0.012471219 -3.053937 0 898800 -3.053937 -3.053937 0.00012122094 0.00016047467 0.00016315696 4.0031184e-05 -3.053937 0 898900 -3.053937 -3.053937 -3.8376605e-06 -5.2677483e-06 -5.3766835e-06 -8.6854961e-07 -3.053937 0 898943 -3.053937 -3.053937 -1.7539483e-08 -1.8403611e-08 8.1688142e-09 -4.2383652e-08 -3.053937 0 Loop time of 13.0623 on 1 procs for 704 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05364419818 -3.05393704776 -3.05393704776 Force two-norm initial, final = 0.0386058 2.8932e-10 Force max component initial, final = 0.0365272 6.54353e-11 Final line search alpha, max atom move = 0.5 3.27177e-11 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.771 | 12.771 | 12.771 | 0.0 | 97.77 Neigh | 0.018814 | 0.018814 | 0.018814 | 0.0 | 0.14 Comm | 0.07413 | 0.07413 | 0.07413 | 0.0 | 0.57 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.01 Other | | 0.1976 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147030 ave 147030 max 147030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147030 Ave neighs/atom = 1267.5 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898943 -3.0510518 -3.0510518 10.465816 2.9026282 -1.7220271 30.216846 -3.0510518 0 899000 -3.0513978 -3.0513978 -1.5244568 -0.59081286 -1.0340225 -2.9485351 -3.0513978 0 899100 -3.0514071 -3.0514071 -0.12292785 -0.029781481 -0.03927363 -0.29972844 -3.0514071 0 899200 -3.0514079 -3.0514079 0.12825403 0.25203513 0.11417725 0.018549701 -3.0514079 0 899300 -3.0514081 -3.0514081 -0.0019514627 0.0034917684 0.0019820557 -0.011328212 -3.0514081 0 899400 -3.0514082 -3.0514082 -0.00034939884 0.0039278254 0.00035478484 -0.0053308068 -3.0514082 0 899500 -3.0514082 -3.0514082 0.00016740456 0.00010199248 0.00016387852 0.00023634267 -3.0514082 0 899600 -3.0514082 -3.0514082 -1.5698192e-05 -2.1289088e-05 -0.00023175377 0.00020594828 -3.0514082 0 899648 -3.0514082 -3.0514082 -1.1161947e-07 3.7548133e-06 -1.0159786e-05 6.0701141e-06 -3.0514082 0 Loop time of 13.2111 on 1 procs for 705 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 = -3.05105175944 -3.05140817672 -3.05140817672 Force two-norm initial, final = 0.0431754 1.80205e-08 Force max component initial, final = 0.0413651 1.39165e-08 Final line search alpha, max atom move = 0.5 6.95825e-09 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.914 | 12.914 | 12.914 | 0.0 | 97.75 Neigh | 0.020089 | 0.020089 | 0.020089 | 0.0 | 0.15 Comm | 0.075187 | 0.075187 | 0.075187 | 0.0 | 0.57 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.01 Other | | 0.2013 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146992 ave 146992 max 146992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146992 Ave neighs/atom = 1267.17 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 : 899648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899648 -3.0485381 -3.0485381 10.524052 1.5534132 -1.007017 31.02576 -3.0485381 0 899700 -3.0488939 -3.0488939 0.71482596 1.3656473 1.0638687 -0.28503805 -3.0488939 0 899800 -3.0489024 -3.0489024 -0.072048496 0.041936711 0.010440697 -0.2685229 -3.0489024 0 899900 -3.0489025 -3.0489025 -0.033784783 -0.053870893 -0.047900291 0.00041683483 -3.0489025 0 900000 -3.0489026 -3.0489026 -0.0018139009 -0.0011139333 -0.002636881 -0.0016908883 -3.0489026 0 900044 -3.0489026 -3.0489026 -3.570554e-05 -6.7743259e-05 -4.0044985e-05 6.7162306e-07 -3.0489026 0 Loop time of 7.33518 on 1 procs for 396 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 = -3.048538081 -3.04890256177 -3.04890256177 Force two-norm initial, final = 0.0441224 4.02307e-07 Force max component initial, final = 0.0424979 9.62057e-08 Final line search alpha, max atom move = 0.5 4.81028e-08 Iterations, force evaluations = 396 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.165 | 7.165 | 7.165 | 0.0 | 97.68 Neigh | 0.016317 | 0.016317 | 0.016317 | 0.0 | 0.22 Comm | 0.041695 | 0.041695 | 0.041695 | 0.0 | 0.57 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.01 Other | | 0.1116 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146928 ave 146928 max 146928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146928 Ave neighs/atom = 1266.62 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900044 -3.0462283 -3.0462283 9.93019 0.46645766 -0.53801852 29.862131 -3.0462283 0 900100 -3.0465532 -3.0465532 0.18409402 0.26558673 -0.049675535 0.33637086 -3.0465532 0 900200 -3.0465604 -3.0465604 0.080492696 0.10234869 0.1606492 -0.021519802 -3.0465604 0 900300 -3.0465605 -3.0465605 -0.036839721 -0.13728605 -0.015879925 0.042646808 -3.0465605 0 900400 -3.0465605 -3.0465605 -0.0057309266 8.340149e-05 -0.0043870748 -0.012889106 -3.0465605 0 900500 -3.0465605 -3.0465605 -0.0055655553 -0.0033409661 -0.0093259578 -0.004029742 -3.0465605 0 900600 -3.0465605 -3.0465605 -5.5232106e-05 -8.2626314e-05 -3.9202787e-05 -4.3867218e-05 -3.0465605 0 900700 -3.0465605 -3.0465605 -1.4284121e-05 -8.503111e-06 -2.3581244e-05 -1.0768008e-05 -3.0465605 0 900751 -3.0465605 -3.0465605 1.9057649e-08 -7.6388188e-09 8.0965674e-08 -1.615391e-08 -3.0465605 0 Loop time of 13.0732 on 1 procs for 707 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 = -3.0462283397 -3.04656052365 -3.04656052365 Force two-norm initial, final = 0.0423869 1.14282e-09 Force max component initial, final = 0.0409297 3.10059e-10 Final line search alpha, max atom move = 0.5 1.55029e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.782 | 12.782 | 12.782 | 0.0 | 97.77 Neigh | 0.018387 | 0.018387 | 0.018387 | 0.0 | 0.14 Comm | 0.073731 | 0.073731 | 0.073731 | 0.0 | 0.56 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.01 Other | | 0.1977 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146887 ave 146887 max 146887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146887 Ave neighs/atom = 1266.27 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 : 900751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900751 -3.0441764 -3.0441764 8.9641261 -0.31429719 -0.26588442 27.47256 -3.0441764 0 900800 -3.0444478 -3.0444478 0.46504805 1.4329604 0.097267423 -0.13508372 -3.0444478 0 900900 -3.044453 -3.044453 -0.082467349 0.091329496 -0.083039923 -0.25569162 -3.044453 0 901000 -3.0444547 -3.0444547 -0.08097714 -0.10723223 -0.29947447 0.16377527 -3.0444547 0 901100 -3.0444553 -3.0444553 -0.050805366 0.028968327 -0.13375734 -0.047627087 -3.0444553 0 901200 -3.0444559 -3.0444559 0.037898367 0.014699649 0.078414489 0.020580964 -3.0444559 0 901300 -3.0444559 -3.0444559 -0.001363826 0.0052513738 -0.014523068 0.0051802166 -3.0444559 0 901400 -3.0444559 -3.0444559 -0.0033015561 -0.003547787 0.002105416 -0.0084622974 -3.0444559 0 901500 -3.0444559 -3.0444559 0.00013422557 -2.4302418e-05 -0.00025046111 0.00067744025 -3.0444559 0 901600 -3.0444559 -3.0444559 -4.8929176e-05 -5.8160657e-05 -6.9359762e-06 -8.1690893e-05 -3.0444559 0 901700 -3.0444559 -3.0444559 -1.0785941e-05 -5.0328308e-06 -1.4897631e-06 -2.583523e-05 -3.0444559 0 901800 -3.0444559 -3.0444559 -1.8005608e-06 2.0431279e-06 -1.7634242e-06 -5.6813859e-06 -3.0444559 0 901808 -3.0444559 -3.0444559 -3.4832926e-10 -6.3455923e-09 1.2507338e-08 -7.2067335e-09 -3.0444559 0 Loop time of 19.7979 on 1 procs for 1057 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 = -3.04417635358 -3.04445590302 -3.04445590302 Force two-norm initial, final = 0.0389724 9.60015e-10 Force max component initial, final = 0.0376779 2.30917e-10 Final line search alpha, max atom move = 0.5 1.15459e-10 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.37 | 19.37 | 19.37 | 0.0 | 97.84 Neigh | 0.0094118 | 0.0094118 | 0.0094118 | 0.0 | 0.05 Comm | 0.11273 | 0.11273 | 0.11273 | 0.0 | 0.57 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 0.01 Other | | 0.3037 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146599 ave 146599 max 146599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146599 Ave neighs/atom = 1263.78 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 : 901808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901808 -3.042397 -3.042397 7.8534313 -0.76873942 -0.093396566 24.42243 -3.042397 0 901900 -3.042618 -3.042618 0.21924355 0.53867671 0.25880946 -0.13975552 -3.042618 0 902000 -3.0426184 -3.0426184 0.098371694 0.20158595 0.15909275 -0.065563621 -3.0426184 0 902100 -3.0426185 -3.0426185 0.0051791124 0.0031610947 0.0066921265 0.0056841161 -3.0426185 0 902200 -3.0426185 -3.0426185 -0.00049248443 -0.00051564681 -0.0054911189 0.0045293124 -3.0426185 0 902300 -3.0426185 -3.0426185 -0.00025068007 0.0015146455 -0.0010575081 -0.0012091775 -3.0426185 0 902400 -3.0426185 -3.0426185 -0.00025812612 7.7596457e-05 0.00041850088 -0.0012704757 -3.0426185 0 902500 -3.0426185 -3.0426185 -0.00020704353 -0.00046184125 -2.8225201e-05 -0.00013106413 -3.0426185 0 902560 -3.0426185 -3.0426185 -4.8766151e-06 -2.0933886e-05 -1.8016382e-05 2.4320423e-05 -3.0426185 0 Loop time of 13.9317 on 1 procs for 752 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04239703924 -3.04261848197 -3.04261848197 Force two-norm initial, final = 0.0346478 6.91294e-08 Force max component initial, final = 0.0335143 3.33739e-08 Final line search alpha, max atom move = 0.5 1.66869e-08 Iterations, force evaluations = 752 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.626 | 13.626 | 13.626 | 0.0 | 97.81 Neigh | 0.014609 | 0.014609 | 0.014609 | 0.0 | 0.10 Comm | 0.078566 | 0.078566 | 0.078566 | 0.0 | 0.56 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.01 Other | | 0.211 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146523 ave 146523 max 146523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146523 Ave neighs/atom = 1263.13 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 : 902560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902560 -3.0427693 -3.0427693 -0.56836377 -0.1130189 0.22165989 -1.8137323 -3.0427693 0 902600 -3.0427707 -3.0427707 -0.035993198 -0.19679683 -0.17908989 0.26790712 -3.0427707 0 902700 -3.0427707 -3.0427707 -0.003763036 -0.0065109411 -0.00066756951 -0.0041105973 -3.0427707 0 902800 -3.0427707 -3.0427707 9.2712762e-06 3.7803388e-05 -1.7852631e-06 -8.2042965e-06 -3.0427707 0 902900 -3.0427707 -3.0427707 6.8329034e-06 1.65212e-05 -2.5466811e-06 6.5241912e-06 -3.0427707 0 902915 -3.0427707 -3.0427707 5.6224214e-09 -3.4796011e-08 2.5112832e-08 2.6550444e-08 -3.0427707 0 Loop time of 6.52452 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04276930744 -3.04277073509 -3.04277073509 Force two-norm initial, final = 0.0025949 1.95523e-09 Force max component initial, final = 0.00249027 5.44119e-10 Final line search alpha, max atom move = 0.5 2.72059e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3887 | 6.3887 | 6.3887 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036584 | 0.036584 | 0.036584 | 0.0 | 0.56 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.01 Other | | 0.09869 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146559 ave 146559 max 146559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146559 Ave neighs/atom = 1263.44 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 : 902915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902915 -3.0410361 -3.0410361 6.6775754 -1.0488326 0.024269086 21.05729 -3.0410361 0 903000 -3.0412003 -3.0412003 -0.6149325 -0.57779277 -0.88848655 -0.37851819 -3.0412003 0 903100 -3.0412017 -3.0412017 -0.11994019 -0.10524165 -0.1530394 -0.10153952 -3.0412017 0 903200 -3.0412022 -3.0412022 -0.05308647 0.082554464 -0.10301974 -0.13879413 -3.0412022 0 903300 -3.0412024 -3.0412024 0.020426623 -0.021961724 0.063843443 0.019398151 -3.0412024 0 903400 -3.0412025 -3.0412025 -0.0046033739 0.00085921534 -0.014292462 -0.00037687478 -3.0412025 0 903500 -3.0412025 -3.0412025 0.0033413907 0.0039984452 0.0028606442 0.0031650828 -3.0412025 0 903600 -3.0412025 -3.0412025 -0.0029221896 -0.0060930722 0.00017732124 -0.0028508179 -3.0412025 0 903695 -3.0412025 -3.0412025 -8.7547423e-05 -0.00022970032 -0.0001745588 0.00014161685 -3.0412025 0 Loop time of 14.6347 on 1 procs for 780 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0410361371 -3.04120246895 -3.04120246895 Force two-norm initial, final = 0.0298898 4.46678e-07 Force max component initial, final = 0.0289106 3.15534e-07 Final line search alpha, max atom move = 1 3.15534e-07 Iterations, force evaluations = 780 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.32 | 14.32 | 14.32 | 0.0 | 97.85 Neigh | 0.012124 | 0.012124 | 0.012124 | 0.0 | 0.08 Comm | 0.081543 | 0.081543 | 0.081543 | 0.0 | 0.56 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.01 Other | | 0.2204 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146530 ave 146530 max 146530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146530 Ave neighs/atom = 1263.19 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 : 903695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903695 -3.0397774 -3.0397774 5.5585323 -1.1070258 0.077706761 17.704916 -3.0397774 0 903700 -3.0398543 -3.0398543 -7.0710416 -3.9983658 -3.3716975 -13.843062 -3.0398543 0 903800 -3.0398935 -3.0398935 -0.39288398 -0.49039352 0.0011784698 -0.68943689 -3.0398935 0 903900 -3.0398962 -3.0398962 -0.1786871 -0.2911932 -0.13937584 -0.10549225 -3.0398962 0 904000 -3.0398963 -3.0398963 -0.0060692204 -0.021150119 -0.076911352 0.079853809 -3.0398963 0 904100 -3.0398964 -3.0398964 -0.072667908 -0.028707064 -0.10804366 -0.081253001 -3.0398964 0 904200 -3.0398964 -3.0398964 0.0019631973 0.015706348 -0.0062947067 -0.0035220496 -3.0398964 0 904300 -3.0398964 -3.0398964 0.0014753868 0.0013462435 0.0020764654 0.0010034516 -3.0398964 0 904400 -3.0398964 -3.0398964 3.2765503e-05 0.00017975255 4.2381999e-05 -0.00012383804 -3.0398964 0 904405 -3.0398964 -3.0398964 5.1365583e-07 5.4124983e-06 -7.2124223e-06 3.3408914e-06 -3.0398964 0 Loop time of 13.1878 on 1 procs for 710 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03977735887 -3.03989637972 -3.03989637972 Force two-norm initial, final = 0.0251448 3.63784e-07 Force max component initial, final = 0.0243194 8.34856e-08 Final line search alpha, max atom move = 0.5 4.17428e-08 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.894 | 12.894 | 12.894 | 0.0 | 97.77 Neigh | 0.017656 | 0.017656 | 0.017656 | 0.0 | 0.13 Comm | 0.075032 | 0.075032 | 0.075032 | 0.0 | 0.57 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.01 Other | | 0.1998 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146570 ave 146570 max 146570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146570 Ave neighs/atom = 1263.53 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 : 904405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904405 -3.0387606 -3.0387606 4.4735635 -1.0484968 0.068524767 14.400663 -3.0387606 0 904500 -3.0388404 -3.0388404 0.74277784 0.89733618 0.58321033 0.747787 -3.0388404 0 904600 -3.0388406 -3.0388406 0.02540366 0.034077899 0.042145053 -1.1973116e-05 -3.0388406 0 904700 -3.0388406 -3.0388406 0.0026935857 0.0046646312 0.0037382457 -0.00032211984 -3.0388406 0 904760 -3.0388406 -3.0388406 -1.609478e-06 2.2659125e-06 -8.255278e-06 1.1609317e-06 -3.0388406 0 Loop time of 6.60338 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03876064438 -3.03884063015 -3.03884063015 Force two-norm initial, final = 0.0204641 4.53112e-07 Force max component initial, final = 0.0197888 1.30022e-07 Final line search alpha, max atom move = 0.5 6.50108e-08 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4497 | 6.4497 | 6.4497 | 0.0 | 97.67 Neigh | 0.016322 | 0.016322 | 0.016322 | 0.0 | 0.25 Comm | 0.037822 | 0.037822 | 0.037822 | 0.0 | 0.57 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.01 Other | | 0.09899 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146488 ave 146488 max 146488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146488 Ave neighs/atom = 1262.83 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904760 -3.0379731 -3.0379731 3.4602368 -0.88479391 0.069381463 11.196123 -3.0379731 0 904800 -3.0380196 -3.0380196 -0.10493355 0.46476198 -0.57327032 -0.20629232 -3.0380196 0 904900 -3.0380223 -3.0380223 0.1318636 0.2358492 0.0045839052 0.15515768 -3.0380223 0 905000 -3.0380224 -3.0380224 -0.01655376 0.016456502 -0.096473707 0.030355925 -3.0380224 0 905100 -3.0380224 -3.0380224 -0.024900305 -0.031074714 -0.021632326 -0.021993876 -3.0380224 0 905200 -3.0380224 -3.0380224 -7.9568996e-06 0.00015507449 -0.00010109826 -7.7846932e-05 -3.0380224 0 905300 -3.0380224 -3.0380224 9.1052098e-05 -0.00013868581 0.00027515467 0.00013668743 -3.0380224 0 905400 -3.0380224 -3.0380224 -8.0959924e-07 -3.6970774e-07 -1.2279459e-06 -8.3114408e-07 -3.0380224 0 905467 -3.0380224 -3.0380224 -4.7830984e-10 -1.7705209e-09 -1.7683224e-09 2.1039138e-09 -3.0380224 0 Loop time of 13.0468 on 1 procs for 707 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 = -3.03797308507 -3.03802243037 -3.03802243037 Force two-norm initial, final = 0.0159186 5.74041e-11 Force max component initial, final = 0.0153904 1.09726e-11 Final line search alpha, max atom move = 0.5 5.48631e-12 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.763 | 12.763 | 12.763 | 0.0 | 97.82 Neigh | 0.0093341 | 0.0093341 | 0.0093341 | 0.0 | 0.07 Comm | 0.075303 | 0.075303 | 0.075303 | 0.0 | 0.58 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.01 Other | | 0.1983 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146396 ave 146396 max 146396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146396 Ave neighs/atom = 1262.03 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 : 905467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905467 -3.0374033 -3.0374033 2.4827424 -0.69189856 0.049056975 8.0910686 -3.0374033 0 905500 -3.0374274 -3.0374274 -0.12982901 0.11630902 -0.20574929 -0.30004676 -3.0374274 0 905600 -3.0374299 -3.0374299 -0.019499415 -0.058210551 0.02949558 -0.029783275 -3.0374299 0 905700 -3.0374299 -3.0374299 -0.0049921629 -0.048287515 0.009842756 0.02346827 -3.0374299 0 905800 -3.0374299 -3.0374299 -0.0001487466 3.0144576e-05 -0.00062245968 0.00014607529 -3.0374299 0 905822 -3.0374299 -3.0374299 -7.816914e-06 -9.7300424e-06 -4.9549095e-06 -8.7657901e-06 -3.0374299 0 Loop time of 6.56456 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03740325528 -3.03742991189 -3.03742991189 Force two-norm initial, final = 0.0115153 2.69946e-07 Force max component initial, final = 0.0111251 6.45247e-08 Final line search alpha, max atom move = 0.5 3.22623e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4177 | 6.4177 | 6.4177 | 0.0 | 97.76 Neigh | 0.0099978 | 0.0099978 | 0.0099978 | 0.0 | 0.15 Comm | 0.037165 | 0.037165 | 0.037165 | 0.0 | 0.57 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.01 Other | | 0.09913 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146309 ave 146309 max 146309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146309 Ave neighs/atom = 1261.28 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 : 905822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905822 -3.0370424 -3.0370424 1.5656039 -0.44435921 0.026969193 5.1142016 -3.0370424 0 905900 -3.0370537 -3.0370537 0.087011805 0.052288661 0.11295538 0.095791373 -3.0370537 0 906000 -3.0370538 -3.0370538 -0.026843655 -0.01808129 -0.020357257 -0.042092418 -3.0370538 0 906100 -3.0370538 -3.0370538 0.011236761 0.032357585 0.027339023 -0.025986326 -3.0370538 0 906200 -3.0370538 -3.0370538 -0.00019829205 0.00063068077 0.0028778373 -0.0041033942 -3.0370538 0 906300 -3.0370538 -3.0370538 -0.00015617956 -2.4968566e-05 -0.0007932479 0.00034967779 -3.0370538 0 906400 -3.0370538 -3.0370538 5.5511691e-06 8.7711282e-06 9.9062827e-06 -2.0239037e-06 -3.0370538 0 906500 -3.0370538 -3.0370538 -1.4411657e-06 -1.8192501e-06 -1.3206153e-06 -1.1836317e-06 -3.0370538 0 906527 -3.0370538 -3.0370538 -2.0750681e-08 -3.1629614e-07 6.6456529e-07 -4.1052119e-07 -3.0370538 0 Loop time of 12.7916 on 1 procs for 705 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 = -3.03704237429 -3.0370537806 -3.0370537806 Force two-norm initial, final = 0.00729093 1.28181e-09 Force max component initial, final = 0.00703337 9.14056e-10 Final line search alpha, max atom move = 0.5 4.57028e-10 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.518 | 12.518 | 12.518 | 0.0 | 97.86 Neigh | 0.0041859 | 0.0041859 | 0.0041859 | 0.0 | 0.03 Comm | 0.072778 | 0.072778 | 0.072778 | 0.0 | 0.57 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.01 Other | | 0.1951 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146577 ave 146577 max 146577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146577 Ave neighs/atom = 1263.59 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 : 906527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906527 -3.036885 -3.036885 0.68691842 -0.19693822 0.011479585 2.2462139 -3.036885 0 906600 -3.036888 -3.036888 0.0047248289 0.012618624 0.024749793 -0.023193931 -3.036888 0 906700 -3.036888 -3.036888 0.0025174391 0.015127496 0.0057507431 -0.013325922 -3.036888 0 906800 -3.036888 -3.036888 -0.00050118193 0.0010226103 -0.00011596572 -0.0024101904 -3.036888 0 906823 -3.036888 -3.036888 0.00065589589 0.00039136929 0.00060949152 0.00096682686 -3.036888 0 Loop time of 5.50008 on 1 procs for 296 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 = -3.03688500885 -3.0368880371 -3.0368880371 Force two-norm initial, final = 0.00323761 1.90839e-06 Force max component initial, final = 0.00308952 1.32981e-06 Final line search alpha, max atom move = 1 1.32981e-06 Iterations, force evaluations = 296 591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3847 | 5.3847 | 5.3847 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030805 | 0.030805 | 0.030805 | 0.0 | 0.56 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.01 Other | | 0.08413 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146302 ave 146302 max 146302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146302 Ave neighs/atom = 1261.22 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 : 906823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906823 -3.0369287 -3.0369287 -0.15649299 0.069814244 -0.0062543457 -0.53303886 -3.0369287 0 906900 -3.0369298 -3.0369298 -0.0047761047 -0.0070916922 -0.017287656 0.010051034 -3.0369298 0 907000 -3.0369298 -3.0369298 0.020243431 0.026543098 0.037976624 -0.0037894296 -3.0369298 0 907035 -3.0369298 -3.0369298 0.00029012849 0.00073592695 0.0002950339 -0.00016057536 -3.0369298 0 Loop time of 3.94875 on 1 procs for 212 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 = -3.03692868467 -3.03692979464 -3.03692979464 Force two-norm initial, final = 0.000923267 1.24118e-06 Force max component initial, final = 0.000733202 1.01226e-06 Final line search alpha, max atom move = 1 1.01226e-06 Iterations, force evaluations = 212 423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8661 | 3.8661 | 3.8661 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022171 | 0.022171 | 0.022171 | 0.0 | 0.56 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Other | | 0.0602 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146253 ave 146253 max 146253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146253 Ave neighs/atom = 1260.8 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 : 907035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907035 -3.0371744 -3.0371744 -1.0015083 0.28555613 -0.031115202 -3.258966 -3.0371744 0 907100 -3.0371796 -3.0371796 0.049447251 0.12900516 0.085175255 -0.065838662 -3.0371796 0 907200 -3.0371798 -3.0371798 0.042182625 0.021017522 0.051002164 0.054528189 -3.0371798 0 907300 -3.0371798 -3.0371798 0.029665388 0.038687015 -0.023343508 0.073652656 -3.0371798 0 907400 -3.0371798 -3.0371798 0.00012549718 4.8952339e-06 0.00017977084 0.00019182546 -3.0371798 0 907500 -3.0371798 -3.0371798 -7.5468737e-06 -0.00048077234 -0.00026955578 0.0007276875 -3.0371798 0 907600 -3.0371798 -3.0371798 1.0520912e-07 -1.769081e-06 -9.9289876e-06 1.2013696e-05 -3.0371798 0 907700 -3.0371798 -3.0371798 4.6222592e-08 4.939397e-08 -1.1122466e-07 2.0049846e-07 -3.0371798 0 907741 -3.0371798 -3.0371798 1.1068782e-10 1.3262075e-09 -1.220667e-09 2.2652294e-10 -3.0371798 0 Loop time of 12.881 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 = -3.03717436735 -3.03717981416 -3.03717981416 Force two-norm initial, final = 0.00466001 2.04301e-10 Force max component initial, final = 0.00448269 4.38811e-11 Final line search alpha, max atom move = 0.5 2.19406e-11 Iterations, force evaluations = 706 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.611 | 12.611 | 12.611 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072353 | 0.072353 | 0.072353 | 0.0 | 0.56 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.01 Other | | 0.1967 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146269 ave 146269 max 146269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146269 Ave neighs/atom = 1260.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907741 -3.0376262 -3.0376262 -1.8240218 0.51667458 -0.060447157 -5.9282928 -3.0376262 0 907800 -3.0376411 -3.0376411 0.43355532 0.40213094 0.31929304 0.57924197 -3.0376411 0 907900 -3.0376421 -3.0376421 0.0096390314 -0.082040853 -0.02983748 0.14079543 -3.0376421 0 908000 -3.0376421 -3.0376421 -0.032429595 -0.039672333 -0.06051455 0.0028980997 -3.0376421 0 908100 -3.0376421 -3.0376421 -0.0026481429 -0.015781192 0.0022515517 0.0055852115 -3.0376421 0 908200 -3.0376421 -3.0376421 0.0035125997 0.0067338059 -0.00062009695 0.0044240903 -3.0376421 0 908300 -3.0376421 -3.0376421 4.8034386e-05 0.0042828402 -0.0026973852 -0.0014413519 -3.0376421 0 908400 -3.0376421 -3.0376421 -5.6000617e-05 -3.1687449e-05 -9.9651134e-05 -3.6663269e-05 -3.0376421 0 908500 -3.0376421 -3.0376421 -3.8775546e-05 -5.6018056e-05 -5.9376067e-05 -9.325151e-07 -3.0376421 0 908600 -3.0376421 -3.0376421 -4.2745511e-07 4.41363e-07 -7.3408336e-07 -9.8964497e-07 -3.0376421 0 908700 -3.0376421 -3.0376421 5.1674791e-08 4.7192631e-08 3.0885816e-08 7.6945925e-08 -3.0376421 0 908800 -3.0376421 -3.0376421 1.96721e-11 8.0047887e-11 8.955515e-11 -1.1058674e-10 -3.0376421 0 908801 -3.0376421 -3.0376421 1.96721e-11 8.0047887e-11 8.955515e-11 -1.1058674e-10 -3.0376421 0 Loop time of 19.7953 on 1 procs for 1060 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 = -3.03762617251 -3.0376421433 -3.0376421433 Force two-norm initial, final = 0.00844023 8.43951e-13 Force max component initial, final = 0.00815364 2.01169e-13 Final line search alpha, max atom move = 0.5 1.00584e-13 Iterations, force evaluations = 1060 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.378 | 19.378 | 19.378 | 0.0 | 97.89 Neigh | 0.0042102 | 0.0042102 | 0.0042102 | 0.0 | 0.02 Comm | 0.11078 | 0.11078 | 0.11078 | 0.0 | 0.56 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.01 Other | | 0.3005 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146320 ave 146320 max 146320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146320 Ave neighs/atom = 1261.38 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908801 -3.0382914 -3.0382914 -2.6345005 0.69761826 -0.075684852 -8.525435 -3.0382914 0 908900 -3.0383238 -3.0383238 -0.037454464 0.012760205 -0.066744328 -0.05837927 -3.0383238 0 909000 -3.0383241 -3.0383241 -0.014726888 0.0045431566 -0.030642558 -0.018081264 -3.0383241 0 909100 -3.0383241 -3.0383241 -0.0049986238 -0.00032775225 -0.0023129589 -0.01235516 -3.0383241 0 909200 -3.0383241 -3.0383241 2.0679636e-05 8.3097505e-05 0.00048449968 -0.00050555828 -3.0383241 0 909287 -3.0383241 -3.0383241 -9.6843515e-06 -8.5239644e-06 1.2991143e-05 -3.3520234e-05 -3.0383241 0 Loop time of 9.27327 on 1 procs for 486 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03829138526 -3.03832413813 -3.03832413813 Force two-norm initial, final = 0.0121239 8.3369e-08 Force max component initial, final = 0.0117239 4.60956e-08 Final line search alpha, max atom move = 1 4.60956e-08 Iterations, force evaluations = 486 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0755 | 9.0755 | 9.0755 | 0.0 | 97.87 Neigh | 0.0042472 | 0.0042472 | 0.0042472 | 0.0 | 0.05 Comm | 0.051739 | 0.051739 | 0.051739 | 0.0 | 0.56 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.01 Other | | 0.1411 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146612 ave 146612 max 146612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146612 Ave neighs/atom = 1263.9 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909287 -3.0391801 -3.0391801 -3.4493748 0.8301269 -0.079741843 -11.098509 -3.0391801 0 909300 -3.0392269 -3.0392269 -1.276574 -1.4106488 -0.95419351 -1.4648795 -3.0392269 0 909400 -3.039236 -3.039236 -0.026288928 -0.019626267 -0.10933702 0.050096506 -3.039236 0 909500 -3.0392361 -3.0392361 0.070728697 0.046066832 0.058046658 0.1080726 -3.0392361 0 909600 -3.0392361 -3.0392361 0.0058679016 0.01614618 0.019296313 -0.017838788 -3.0392361 0 909700 -3.0392361 -3.0392361 0.00031649145 0.0010341155 -0.00071633035 0.00063168917 -3.0392361 0 909800 -3.0392361 -3.0392361 3.9578701e-05 0.00019766953 -8.9802116e-05 1.0868693e-05 -3.0392361 0 909900 -3.0392361 -3.0392361 2.3098714e-06 6.9017073e-06 -4.5724e-06 4.6003068e-06 -3.0392361 0 909991 -3.0392361 -3.0392361 6.0316731e-09 -9.7507791e-09 2.1439503e-09 2.5701848e-08 -3.0392361 0 Loop time of 13.1925 on 1 procs for 704 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 = -3.03918014082 -3.03923614567 -3.03923614567 Force two-norm initial, final = 0.0157709 4.53951e-11 Force max component initial, final = 0.0152588 3.53361e-11 Final line search alpha, max atom move = 0.5 1.7668e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.911 | 12.911 | 12.911 | 0.0 | 97.87 Neigh | 0.0059862 | 0.0059862 | 0.0059862 | 0.0 | 0.05 Comm | 0.074255 | 0.074255 | 0.074255 | 0.0 | 0.56 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.01 Other | | 0.2003 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146700 ave 146700 max 146700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146700 Ave neighs/atom = 1264.66 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909991 -3.0403048 -3.0403048 -4.2800822 0.88919389 -0.092059922 -13.637381 -3.0403048 0 910000 -3.0403741 -3.0403741 -0.25580926 0.29862023 0.39062655 -1.4566746 -3.0403741 0 910100 -3.0403904 -3.0403904 -0.30185708 -0.57550869 -0.078076498 -0.25198604 -3.0403904 0 910200 -3.0403907 -3.0403907 -0.075556737 -0.055618752 -0.085466731 -0.085584727 -3.0403907 0 910300 -3.0403907 -3.0403907 -0.0069293197 0.018444326 -0.030546869 -0.0086854154 -3.0403907 0 910400 -3.0403907 -3.0403907 0.00041535618 -0.002461166 0.0025099409 0.0011972936 -3.0403907 0 910500 -3.0403907 -3.0403907 -0.00079665289 -0.001593752 -0.00013055799 -0.00066564865 -3.0403907 0 910600 -3.0403907 -3.0403907 0.00015041973 0.00016241093 0.00013378851 0.00015505974 -3.0403907 0 910700 -3.0403907 -3.0403907 -2.2175112e-09 -2.7668137e-08 5.0529158e-08 -2.9513555e-08 -3.0403907 0 910800 -3.0403907 -3.0403907 3.1824808e-07 1.6882002e-07 -3.9460754e-07 1.1805318e-06 -3.0403907 0 910900 -3.0403907 -3.0403907 -3.8450496e-08 -9.90859e-09 -1.1294389e-07 7.5009911e-09 -3.0403907 0 911000 -3.0403907 -3.0403907 -1.5566485e-08 -1.9703681e-08 -4.9976041e-09 -2.1998172e-08 -3.0403907 0 911049 -3.0403907 -3.0403907 1.8438018e-10 2.1032262e-10 1.5805066e-10 1.8476727e-10 -3.0403907 0 Loop time of 19.6245 on 1 procs for 1058 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 = -3.04030483193 -3.04039073492 -3.04039073492 Force two-norm initial, final = 0.0193655 8.33488e-13 Force max component initial, final = 0.0187438 2.8896e-13 Final line search alpha, max atom move = 0.5 1.4448e-13 Iterations, force evaluations = 1058 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.211 | 19.211 | 19.211 | 0.0 | 97.89 Neigh | 0.0044348 | 0.0044348 | 0.0044348 | 0.0 | 0.02 Comm | 0.10987 | 0.10987 | 0.10987 | 0.0 | 0.56 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.01 Other | | 0.2979 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146743 ave 146743 max 146743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146743 Ave neighs/atom = 1265.03 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911049 -3.0416784 -3.0416784 -5.1072079 0.88088116 -0.078254958 -16.12425 -3.0416784 0 911100 -3.0417972 -3.0417972 -0.75475561 -0.72988765 -2.301388 0.76700878 -3.0417972 0 911200 -3.0418005 -3.0418005 0.18183767 0.32832542 0.3624541 -0.14526649 -3.0418005 0 911300 -3.0418007 -3.0418007 0.00078518825 -0.02271964 0.019523014 0.0055521908 -3.0418007 0 911400 -3.0418007 -3.0418007 0.0011918395 0.001658365 0.00068420275 0.0012329508 -3.0418007 0 911500 -3.0418007 -3.0418007 -3.9560212e-05 -2.8254165e-05 -4.3017869e-05 -4.7408601e-05 -3.0418007 0 911600 -3.0418007 -3.0418007 3.1026359e-06 3.0439069e-06 3.9292837e-06 2.3347171e-06 -3.0418007 0 911700 -3.0418007 -3.0418007 -3.3917018e-07 -6.2709699e-07 -3.4191499e-07 -4.8498567e-08 -3.0418007 0 911756 -3.0418007 -3.0418007 -1.3082552e-08 -1.3131545e-08 -1.2207695e-08 -1.3908415e-08 -3.0418007 0 Loop time of 13.1322 on 1 procs for 707 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 = -3.04167843082 -3.04180070972 -3.04180070972 Force two-norm initial, final = 0.022884 3.19487e-11 Force max component initial, final = 0.0221538 1.91093e-11 Final line search alpha, max atom move = 0.5 9.55467e-12 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.847 | 12.847 | 12.847 | 0.0 | 97.83 Neigh | 0.0093982 | 0.0093982 | 0.0093982 | 0.0 | 0.07 Comm | 0.073457 | 0.073457 | 0.073457 | 0.0 | 0.56 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.01 Other | | 0.2012 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146619 ave 146619 max 146619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146619 Ave neighs/atom = 1263.96 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 : 911756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911756 -3.0433118 -3.0433118 -5.9250414 0.76644741 -0.028890859 -18.512681 -3.0433118 0 911800 -3.0434662 -3.0434662 0.38141971 0.36304322 1.5161414 -0.73492548 -3.0434662 0 911900 -3.0434748 -3.0434748 0.31428222 0.69802497 -0.23296679 0.47778849 -3.0434748 0 912000 -3.0434759 -3.0434759 -0.15373098 -0.18160805 -0.021580732 -0.25800415 -3.0434759 0 912100 -3.0434762 -3.0434762 0.016919369 -0.017963291 0.016533552 0.052187846 -3.0434762 0 912200 -3.0434762 -3.0434762 0.0023114737 0.0013593533 -0.010166538 0.015741606 -3.0434762 0 912300 -3.0434762 -3.0434762 -0.00035807067 -0.0021213064 -0.0020010424 0.0030481368 -3.0434762 0 912400 -3.0434762 -3.0434762 -1.3134388e-05 -4.0006495e-05 -1.5144629e-05 1.5747959e-05 -3.0434762 0 912462 -3.0434762 -3.0434762 -3.5793894e-09 -4.1210601e-08 4.7362932e-08 -1.6890499e-08 -3.0434762 0 Loop time of 13.1804 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04331176411 -3.04347619596 -3.04347619596 Force two-norm initial, final = 0.0262607 5.03049e-09 Force max component initial, final = 0.0254243 1.31111e-09 Final line search alpha, max atom move = 0.5 6.55553e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.888 | 12.888 | 12.888 | 0.0 | 97.78 Neigh | 0.014639 | 0.014639 | 0.014639 | 0.0 | 0.11 Comm | 0.074525 | 0.074525 | 0.074525 | 0.0 | 0.57 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.01 Other | | 0.2024 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146701 ave 146701 max 146701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146701 Ave neighs/atom = 1264.66 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 : 912462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912462 -3.0452095 -3.0452095 -6.7315222 0.46281275 0.051915776 -20.709295 -3.0452095 0 912500 -3.0454049 -3.0454049 -1.2512631 -1.3180257 -2.776031 0.34026752 -3.0454049 0 912600 -3.0454193 -3.0454193 0.036628941 0.065941161 0.04221459 0.001731072 -3.0454193 0 912700 -3.0454197 -3.0454197 0.04037357 0.029331053 0.035636297 0.056153359 -3.0454197 0 912800 -3.0454197 -3.0454197 0.0076205078 -0.0023978659 0.010708606 0.014550783 -3.0454197 0 912900 -3.0454197 -3.0454197 -0.00043233239 -0.00070602106 5.5996831e-05 -0.00064697295 -3.0454197 0 913000 -3.0454197 -3.0454197 -0.0013788423 -2.4752709e-05 -0.002235481 -0.0018762931 -3.0454197 0 913100 -3.0454197 -3.0454197 -7.5210786e-06 -3.3134582e-06 -9.6120365e-06 -9.6377413e-06 -3.0454197 0 913200 -3.0454197 -3.0454197 1.7946812e-06 -2.380446e-06 5.6406658e-06 2.1238239e-06 -3.0454197 0 913300 -3.0454197 -3.0454197 1.004519e-06 -1.8488572e-06 -2.3820805e-08 4.8862349e-06 -3.0454197 0 913400 -3.0454197 -3.0454197 -2.1659771e-09 4.4611341e-09 -5.6200015e-09 -5.339064e-09 -3.0454197 0 913500 -3.0454197 -3.0454197 -7.3203235e-10 2.18365e-09 -2.4939138e-09 -1.8858333e-09 -3.0454197 0 913517 -3.0454197 -3.0454197 -5.3693883e-11 1.0670398e-10 -2.3180685e-10 -3.5978784e-11 -3.0454197 0 Loop time of 19.4897 on 1 procs for 1055 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04520945704 -3.04541971771 -3.04541971771 Force two-norm initial, final = 0.0293653 5.7857e-13 Force max component initial, final = 0.0284269 3.18036e-13 Final line search alpha, max atom move = 0.5 1.59018e-13 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.063 | 19.063 | 19.063 | 0.0 | 97.81 Neigh | 0.015049 | 0.015049 | 0.015049 | 0.0 | 0.08 Comm | 0.11094 | 0.11094 | 0.11094 | 0.0 | 0.57 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.01 Other | | 0.2993 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146829 ave 146829 max 146829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146829 Ave neighs/atom = 1265.77 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 : 913517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913517 -3.0473605 -3.0473605 -7.4466324 0.026659687 0.19899561 -22.565553 -3.0473605 0 913600 -3.0476105 -3.0476105 -0.96469653 -1.9056965 -0.063562213 -0.92483092 -3.0476105 0 913700 -3.0476148 -3.0476148 0.13097347 -0.28072816 0.1708575 0.50279109 -3.0476148 0 913800 -3.0476153 -3.0476153 -0.042194772 -0.098613381 0.01840438 -0.046375313 -3.0476153 0 913900 -3.0476154 -3.0476154 -0.0020217894 -0.0036961727 -0.004733775 0.0023645794 -3.0476154 0 914000 -3.0476154 -3.0476154 -0.0048528558 -0.0067854062 -0.0066137609 -0.0011594004 -3.0476154 0 914100 -3.0476154 -3.0476154 -3.9681627e-05 -1.6697722e-06 -1.4421696e-05 -0.00010295341 -3.0476154 0 914200 -3.0476154 -3.0476154 -1.3928455e-07 7.0522648e-07 7.0693791e-07 -1.830018e-06 -3.0476154 0 914223 -3.0476154 -3.0476154 -1.4804146e-09 7.8448755e-08 -8.8061076e-08 5.1710763e-09 -3.0476154 0 Loop time of 13.2567 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 = -3.04736051237 -3.04761541018 -3.04761541018 Force two-norm initial, final = 0.031998 1.25294e-09 Force max component initial, final = 0.0309577 2.68554e-10 Final line search alpha, max atom move = 0.5 1.34277e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.973 | 12.973 | 12.973 | 0.0 | 97.86 Neigh | 0.008451 | 0.008451 | 0.008451 | 0.0 | 0.06 Comm | 0.073386 | 0.073386 | 0.073386 | 0.0 | 0.55 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.01 Other | | 0.2006 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147048 ave 147048 max 147048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147048 Ave neighs/atom = 1267.66 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 : 914223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914223 -3.0497237 -3.0497237 -7.9697053 -0.63230381 0.47199297 -23.748805 -3.0497237 0 914300 -3.0500057 -3.0500057 2.1450544 2.8634742 1.1889066 2.3827824 -3.0500057 0 914400 -3.0500127 -3.0500127 0.26675713 0.43545784 0.10868723 0.25612632 -3.0500127 0 914500 -3.0500128 -3.0500128 0.096356593 0.17954066 0.055227171 0.054301952 -3.0500128 0 914600 -3.0500129 -3.0500129 -0.0082117383 -0.0092190794 -0.018911676 0.0034955411 -3.0500129 0 914700 -3.0500129 -3.0500129 -0.0058453274 -0.013034091 -0.0071356582 0.0026337673 -3.0500129 0 914800 -3.0500129 -3.0500129 -0.00090183027 -0.001168604 -0.00097838931 -0.00055849746 -3.0500129 0 914841 -3.0500129 -3.0500129 -0.00018319175 -0.00020547996 -0.00016056371 -0.00018353158 -3.0500129 0 Loop time of 11.6812 on 1 procs for 618 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 = -3.04972369819 -3.05001289457 -3.05001289457 Force two-norm initial, final = 0.033707 4.81106e-07 Force max component initial, final = 0.0325615 2.81523e-07 Final line search alpha, max atom move = 1 2.81523e-07 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.418 | 11.418 | 11.418 | 0.0 | 97.74 Neigh | 0.019182 | 0.019182 | 0.019182 | 0.0 | 0.16 Comm | 0.066037 | 0.066037 | 0.066037 | 0.0 | 0.57 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.01 Other | | 0.1774 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147161 ave 147161 max 147161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147161 Ave neighs/atom = 1268.63 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 : 914841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914841 -3.0522064 -3.0522064 -8.1885941 -1.527739 0.90594296 -23.943986 -3.0522064 0 914900 -3.0525006 -3.0525006 0.29554257 0.28540799 0.43896162 0.16225811 -3.0525006 0 915000 -3.0525061 -3.0525061 -0.017041113 -0.03426484 -0.040127751 0.023269251 -3.0525061 0 915100 -3.0525062 -3.0525062 -0.015426044 0.025506625 0.035185975 -0.10697073 -3.0525062 0 915200 -3.0525062 -3.0525062 -0.0047637145 -0.0110995 0.0010392638 -0.0042309073 -3.0525062 0 915300 -3.0525062 -3.0525062 -9.0273167e-05 -0.00017512134 -3.2618327e-05 -6.3079829e-05 -3.0525062 0 915400 -3.0525062 -3.0525062 -4.8139249e-06 -4.4072705e-06 -8.9932158e-06 -1.0412884e-06 -3.0525062 0 915500 -3.0525062 -3.0525062 -1.603543e-07 -8.3241289e-08 -5.0253909e-07 1.0471747e-07 -3.0525062 0 915551 -3.0525062 -3.0525062 9.6205078e-09 -5.6296419e-09 1.8047849e-08 1.6443317e-08 -3.0525062 0 Loop time of 13.2357 on 1 procs for 710 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 = -3.05220637991 -3.05250621382 -3.05250621382 Force two-norm initial, final = 0.0340689 3.99836e-11 Force max component initial, final = 0.0328088 2.47153e-11 Final line search alpha, max atom move = 0.5 1.23576e-11 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.937 | 12.937 | 12.937 | 0.0 | 97.74 Neigh | 0.023322 | 0.023322 | 0.023322 | 0.0 | 0.18 Comm | 0.075082 | 0.075082 | 0.075082 | 0.0 | 0.57 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.01 Other | | 0.1995 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147209 ave 147209 max 147209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147209 Ave neighs/atom = 1269.04 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 : 915551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915551 -3.054642 -3.054642 -7.8635343 -2.6112493 1.584604 -22.563957 -3.054642 0 915600 -3.0548987 -3.0548987 -0.61740943 -0.7802901 -0.82770824 -0.24422995 -3.0548987 0 915700 -3.0549123 -3.0549123 0.20002384 0.17181953 0.15024571 0.27800627 -3.0549123 0 915800 -3.0549131 -3.0549131 -0.071180099 -0.089724153 0.0042609822 -0.12807713 -3.0549131 0 915900 -3.0549133 -3.0549133 0.0091159864 -0.015852797 -0.054915036 0.098115792 -3.0549133 0 916000 -3.0549133 -3.0549133 0.0035548301 -0.0041423882 0.0017150103 0.013091868 -3.0549133 0 916100 -3.0549134 -3.0549134 -0.0025335444 -0.0030082363 -0.0010001813 -0.0035922156 -3.0549134 0 916200 -3.0549134 -3.0549134 0.00022825119 0.00020252968 0.00042234163 5.9882261e-05 -3.0549134 0 916257 -3.0549134 -3.0549134 -3.0748265e-08 1.9821934e-06 -5.5498002e-07 -1.5194582e-06 -3.0549134 0 Loop time of 13.2877 on 1 procs for 706 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 = -3.05464204181 -3.05491335204 -3.05491335204 Force two-norm initial, final = 0.0323178 8.46231e-08 Force max component initial, final = 0.0308989 2.36912e-08 Final line search alpha, max atom move = 0.5 1.18456e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.983 | 12.983 | 12.983 | 0.0 | 97.71 Neigh | 0.027314 | 0.027314 | 0.027314 | 0.0 | 0.21 Comm | 0.075464 | 0.075464 | 0.075464 | 0.0 | 0.57 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.01 Other | | 0.2004 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 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 : 916257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916257 -3.0567811 -3.0567811 -6.8347818 -3.8492765 2.5209198 -19.175989 -3.0567811 0 916300 -3.0569571 -3.0569571 -1.4847395 -2.4055368 -0.52668401 -1.5219976 -3.0569571 0 916400 -3.0569782 -3.0569782 0.37063326 -0.13865214 0.82523056 0.42532136 -3.0569782 0 916500 -3.0569803 -3.0569803 0.15906626 0.27010094 -0.01065643 0.21775426 -3.0569803 0 916600 -3.0569806 -3.0569806 0.033651491 0.097756826 0.0058421589 -0.0026445131 -3.0569806 0 916700 -3.0569807 -3.0569807 -0.020072606 -0.07638699 0.019194102 -0.0030249311 -3.0569807 0 916800 -3.0569807 -3.0569807 -0.0010932463 -0.0019123388 -0.00074366769 -0.00062373244 -3.0569807 0 916900 -3.0569807 -3.0569807 -8.6016646e-05 -1.3772007e-05 -0.00026894215 2.4664223e-05 -3.0569807 0 916918 -3.0569807 -3.0569807 -3.2095238e-05 -4.4879232e-05 -1.4305438e-05 -3.7101046e-05 -3.0569807 0 Loop time of 12.3297 on 1 procs for 661 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05678112849 -3.05698070533 -3.05698070533 Force two-norm initial, final = 0.0279791 1.17453e-07 Force max component initial, final = 0.0262449 6.13944e-08 Final line search alpha, max atom move = 1 6.13944e-08 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.056 | 12.056 | 12.056 | 0.0 | 97.78 Neigh | 0.016451 | 0.016451 | 0.016451 | 0.0 | 0.13 Comm | 0.069742 | 0.069742 | 0.069742 | 0.0 | 0.57 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.01 Other | | 0.1865 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147318 ave 147318 max 147318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147318 Ave neighs/atom = 1269.98 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916918 -3.0583359 -3.0583359 -4.9142927 -4.898652 3.692882 -13.537108 -3.0583359 0 917000 -3.0584394 -3.0584394 0.57345474 0.46439045 0.89963069 0.35634307 -3.0584394 0 917100 -3.0584408 -3.0584408 -0.23003271 -0.051262333 -0.30750237 -0.33133342 -3.0584408 0 917200 -3.0584412 -3.0584412 -0.08382555 -0.15284751 -0.10885546 0.010226321 -3.0584412 0 917300 -3.0584413 -3.0584413 -0.038273832 -0.075666774 -0.018985339 -0.020169381 -3.0584413 0 917400 -3.0584413 -3.0584413 -0.00088719735 -0.0010722815 -0.00032340019 -0.0012659104 -3.0584413 0 917500 -3.0584413 -3.0584413 -6.0558299e-05 -4.7254103e-05 -7.9287935e-05 -5.5132858e-05 -3.0584413 0 917600 -3.0584413 -3.0584413 -5.6267725e-06 -1.0064916e-05 -4.7784794e-06 -2.0369219e-06 -3.0584413 0 917625 -3.0584413 -3.0584413 -3.4043064e-08 -8.2358957e-08 -7.3701914e-09 -1.2400042e-08 -3.0584413 0 Loop time of 13.2659 on 1 procs for 707 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 = -3.05833589473 -3.05844130734 -3.05844130734 Force two-norm initial, final = 0.0210448 1.5809e-09 Force max component initial, final = 0.0185189 3.20366e-10 Final line search alpha, max atom move = 0.5 1.60183e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.97 | 12.97 | 12.97 | 0.0 | 97.77 Neigh | 0.019218 | 0.019218 | 0.019218 | 0.0 | 0.14 Comm | 0.074635 | 0.074635 | 0.074635 | 0.0 | 0.56 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.01 Other | | 0.2009 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147306 ave 147306 max 147306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147306 Ave neighs/atom = 1269.88 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 : 917625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917625 -3.0590941 -3.0590941 -2.357803 -5.5773643 4.8762763 -6.3723209 -3.0590941 0 917700 -3.0591257 -3.0591257 0.10669571 0.018244313 0.38506291 -0.083220099 -3.0591257 0 917800 -3.0591265 -3.0591265 -0.073555474 -0.087680033 -0.078980726 -0.054005663 -3.0591265 0 917900 -3.0591267 -3.0591267 0.0073876147 0.0060153725 0.010571556 0.0055759157 -3.0591267 0 918000 -3.0591267 -3.0591267 0.0030608845 0.0023589541 0.0040138932 0.0028098062 -3.0591267 0 918100 -3.0591267 -3.0591267 0.00010380166 0.0015639721 -0.0013047295 5.2162405e-05 -3.0591267 0 918200 -3.0591267 -3.0591267 -0.00016254383 -0.00024855853 -6.7448723e-05 -0.00017162423 -3.0591267 0 918300 -3.0591267 -3.0591267 -9.2862783e-07 -2.2395699e-06 3.0194753e-07 -8.4826112e-07 -3.0591267 0 918332 -3.0591267 -3.0591267 -8.1072619e-09 -9.5406689e-10 -2.2511349e-08 -8.5637029e-10 -3.0591267 0 Loop time of 13.3304 on 1 procs for 707 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 = -3.05909407917 -3.05912667022 -3.05912667022 Force two-norm initial, final = 0.0136994 4.37794e-10 Force max component initial, final = 0.00871469 9.32342e-11 Final line search alpha, max atom move = 0.5 4.66171e-11 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.051 | 13.051 | 13.051 | 0.0 | 97.90 Neigh | 0.004194 | 0.004194 | 0.004194 | 0.0 | 0.03 Comm | 0.074072 | 0.074072 | 0.074072 | 0.0 | 0.56 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.01 Other | | 0.2004 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147222 ave 147222 max 147222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147222 Ave neighs/atom = 1269.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918332 -3.0590445 -3.0590445 0.28337932 -5.7438712 5.7459282 0.84808105 -3.0590445 0 918400 -3.0590538 -3.0590538 0.048401597 0.084549058 0.25400016 -0.19334442 -3.0590538 0 918500 -3.0590541 -3.0590541 0.078863943 0.11362667 0.035869175 0.087095986 -3.0590541 0 918600 -3.0590541 -3.0590541 -0.0033128281 -0.024408024 0.0030656021 0.011403938 -3.0590541 0 918700 -3.0590541 -3.0590541 -3.6239542e-05 -0.0038091828 0.0021870818 0.0015133824 -3.0590541 0 918800 -3.0590541 -3.0590541 -0.001302017 -0.0016913054 -0.0019480411 -0.00026670466 -3.0590541 0 918900 -3.0590541 -3.0590541 -0.00012314297 -1.7476038e-05 -0.00019544266 -0.0001565102 -3.0590541 0 918971 -3.0590541 -3.0590541 -3.9684312e-05 -4.1361427e-05 -3.8823487e-05 -3.8868022e-05 -3.0590541 0 Loop time of 11.8909 on 1 procs for 639 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0590445082 -3.05905411583 -3.05905411583 Force two-norm initial, final = 0.0112785 9.60547e-08 Force max component initial, final = 0.00785693 5.65722e-08 Final line search alpha, max atom move = 1 5.65722e-08 Iterations, force evaluations = 639 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.644 | 11.644 | 11.644 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065851 | 0.065851 | 0.065851 | 0.0 | 0.55 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.00 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.01 Other | | 0.1797 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 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 : 918971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918971 -3.0583842 -3.0583842 2.3960298 -5.414427 6.0852462 6.5172701 -3.0583842 0 919000 -3.0584075 -3.0584075 -0.14614872 -0.1691354 -0.09961501 -0.16969576 -3.0584075 0 919100 -3.058409 -3.058409 0.10400043 0.017646952 0.1175837 0.17677062 -3.058409 0 919200 -3.0584091 -3.0584091 0.0033399141 0.090123899 -0.044093576 -0.03601058 -3.0584091 0 919300 -3.0584091 -3.0584091 -0.0032276185 -0.004213281 -0.0084757054 0.003006131 -3.0584091 0 919400 -3.0584091 -3.0584091 0.00012089774 0.00015049716 0.00017907564 3.312041e-05 -3.0584091 0 919500 -3.0584091 -3.0584091 -0.00029626706 -6.5611991e-05 -0.00020728297 -0.00061590623 -3.0584091 0 919600 -3.0584091 -3.0584091 -1.8399266e-07 -3.9091645e-07 -4.4836264e-07 2.8730111e-07 -3.0584091 0 919674 -3.0584091 -3.0584091 -1.6349424e-08 6.3298841e-08 4.1343504e-08 -1.5369062e-07 -3.0584091 0 Loop time of 13.233 on 1 procs for 703 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05838417119 -3.0584090706 -3.0584090706 Force two-norm initial, final = 0.0145293 3.05978e-10 Force max component initial, final = 0.00891178 2.10149e-10 Final line search alpha, max atom move = 0.5 1.05075e-10 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.952 | 12.952 | 12.952 | 0.0 | 97.88 Neigh | 0.0042701 | 0.0042701 | 0.0042701 | 0.0 | 0.03 Comm | 0.074522 | 0.074522 | 0.074522 | 0.0 | 0.56 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.01 Other | | 0.2011 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919674 -3.057398 -3.057398 3.6534447 -4.7474636 5.8512255 9.8565721 -3.057398 0 919700 -3.057439 -3.057439 0.61295638 1.9629197 0.61678813 -0.74083867 -3.057439 0 919800 -3.0574442 -3.0574442 0.098081063 -0.22948669 0.12917428 0.3945556 -3.0574442 0 919900 -3.0574445 -3.0574445 0.026483592 0.0900476 -0.0017189251 -0.0088778995 -3.0574445 0 920000 -3.0574445 -3.0574445 0.0058229848 -0.031376851 0.044278421 0.004567384 -3.0574445 0 920100 -3.0574445 -3.0574445 0.0085880989 0.012954303 -0.0049976654 0.017807659 -3.0574445 0 920200 -3.0574445 -3.0574445 0.00074519313 -0.0022731238 0.0037857363 0.0007229669 -3.0574445 0 920300 -3.0574445 -3.0574445 5.3697571e-05 6.7983005e-05 8.7179257e-05 5.9304525e-06 -3.0574445 0 920384 -3.0574445 -3.0574445 2.506596e-08 7.9862404e-08 -8.5844085e-08 8.1179562e-08 -3.0574445 0 Loop time of 13.4176 on 1 procs for 710 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 = -3.05739795801 -3.05744452571 -3.05744452571 Force two-norm initial, final = 0.0174064 2.21173e-09 Force max component initial, final = 0.0134798 4.41345e-10 Final line search alpha, max atom move = 0.5 2.20673e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.13 | 13.13 | 13.13 | 0.0 | 97.86 Neigh | 0.0093551 | 0.0093551 | 0.0093551 | 0.0 | 0.07 Comm | 0.075281 | 0.075281 | 0.075281 | 0.0 | 0.56 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.01 Other | | 0.2019 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147402 ave 147402 max 147402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147402 Ave neighs/atom = 1270.71 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 : 920384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920384 -3.0563323 -3.0563323 4.0636611 -3.9258843 5.2000954 10.916772 -3.0563323 0 920400 -3.0563777 -3.0563777 0.84976974 3.0566625 -1.4839256 0.97657241 -3.0563777 0 920500 -3.0563869 -3.0563869 0.57260389 0.59401343 0.46103378 0.66276446 -3.0563869 0 920600 -3.056387 -3.056387 -0.014999327 -0.013198533 -0.059404542 0.027605094 -3.056387 0 920700 -3.056387 -3.056387 -0.0020437694 -0.0049433133 0.0028039102 -0.0039919049 -3.056387 0 920800 -3.056387 -3.056387 -0.00049221523 -0.0014161997 -0.00062091594 0.0005604699 -3.056387 0 920900 -3.056387 -3.056387 0.00018589796 0.00021391439 -8.2034482e-05 0.00042581397 -3.056387 0 921000 -3.056387 -3.056387 1.6460335e-06 2.3068927e-06 3.0163204e-06 -3.8511272e-07 -3.056387 0 921095 -3.056387 -3.056387 -2.4369365e-09 -1.9083903e-08 -1.49688e-08 2.6741893e-08 -3.056387 0 Loop time of 13.3482 on 1 procs for 711 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05633228853 -3.05638702894 -3.05638702894 Force two-norm initial, final = 0.0179013 1.27035e-10 Force max component initial, final = 0.0149327 3.65775e-11 Final line search alpha, max atom move = 0.5 1.82887e-11 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.063 | 13.063 | 13.063 | 0.0 | 97.86 Neigh | 0.0098298 | 0.0098298 | 0.0098298 | 0.0 | 0.07 Comm | 0.074937 | 0.074937 | 0.074937 | 0.0 | 0.56 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.01 Other | | 0.1998 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147494 ave 147494 max 147494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147494 Ave neighs/atom = 1271.5 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 : 921095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921095 -3.0553501 -3.0553501 3.8147191 -3.1023752 4.2905508 10.255982 -3.0553501 0 921100 -3.0553813 -3.0553813 -4.7517785 -6.3637615 1.2578791 -9.149453 -3.0553813 0 921200 -3.0553977 -3.0553977 -0.45219821 -0.49262372 -0.79254433 -0.071426584 -3.0553977 0 921300 -3.0553981 -3.0553981 0.048685308 0.091505921 0.050520986 0.0040290184 -3.0553981 0 921400 -3.0553982 -3.0553982 -0.011006794 -0.022826748 0.00089882066 -0.011092454 -3.0553982 0 921500 -3.0553982 -3.0553982 -0.006263388 -0.0083369454 -0.018554654 0.0081014359 -3.0553982 0 921600 -3.0553982 -3.0553982 6.790903e-05 -2.320657e-05 5.1047398e-05 0.00017588626 -3.0553982 0 921700 -3.0553982 -3.0553982 4.9406979e-06 4.9712083e-06 6.8948381e-06 2.9560473e-06 -3.0553982 0 921800 -3.0553982 -3.0553982 1.1240562e-11 -1.6824782e-10 1.4005282e-10 6.1916685e-11 -3.0553982 0 921801 -3.0553982 -3.0553982 1.1240562e-11 -1.6824782e-10 1.4005282e-10 6.1916685e-11 -3.0553982 0 Loop time of 13.3139 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05535011312 -3.05539815476 -3.05539815476 Force two-norm initial, final = 0.0162855 1.47347e-12 Force max component initial, final = 0.0140321 3.28029e-13 Final line search alpha, max atom move = 0.5 1.64015e-13 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.026 | 13.026 | 13.026 | 0.0 | 97.84 Neigh | 0.009634 | 0.009634 | 0.009634 | 0.0 | 0.07 Comm | 0.075399 | 0.075399 | 0.075399 | 0.0 | 0.57 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.01 Other | | 0.2015 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147586 ave 147586 max 147586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147586 Ave neighs/atom = 1272.29 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 : 921801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921801 -3.0545443 -3.0545443 3.1691497 -2.3097817 3.2865299 8.5307007 -3.0545443 0 921900 -3.0545779 -3.0545779 0.0079729159 0.046734105 -0.045488411 0.022673054 -3.0545779 0 922000 -3.0545779 -3.0545779 -0.064009077 -0.13516676 0.026218677 -0.083079155 -3.0545779 0 922100 -3.0545779 -3.0545779 0.00071437981 0.00275744 0.00067985125 -0.0012941518 -3.0545779 0 922200 -3.0545779 -3.0545779 -5.6681147e-05 -0.00040441829 0.00022832288 6.0519694e-06 -3.0545779 0 922300 -3.0545779 -3.0545779 0.0001605671 0.0001360094 0.00027619252 6.9499359e-05 -3.0545779 0 922400 -3.0545779 -3.0545779 -0.00011403725 -4.0048325e-05 -0.00018387038 -0.00011819304 -3.0545779 0 922500 -3.0545779 -3.0545779 4.4746324e-05 1.3183439e-05 -5.0985463e-05 0.00017204099 -3.0545779 0 922507 -3.0545779 -3.0545779 -9.7165628e-08 -4.223864e-06 2.1541512e-06 1.7782159e-06 -3.0545779 0 Loop time of 13.2268 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 = -3.05454432918 -3.05457791246 -3.05457791246 Force two-norm initial, final = 0.0133219 1.22843e-07 Force max component initial, final = 0.0116741 2.1756e-08 Final line search alpha, max atom move = 0.5 1.0878e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.941 | 12.941 | 12.941 | 0.0 | 97.84 Neigh | 0.0093179 | 0.0093179 | 0.0093179 | 0.0 | 0.07 Comm | 0.075643 | 0.075643 | 0.075643 | 0.0 | 0.57 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.01 Other | | 0.1996 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147554 ave 147554 max 147554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147554 Ave neighs/atom = 1272.02 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 : 922507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922507 -3.0539641 -3.0539641 2.2900491 -1.5720385 2.260606 6.1815799 -3.0539641 0 922600 -3.0539823 -3.0539823 -0.0053623985 -0.041073817 0.13487719 -0.10989057 -3.0539823 0 922700 -3.0539824 -3.0539824 -0.08920029 -0.067617909 -0.1074537 -0.092529255 -3.0539824 0 922800 -3.0539824 -3.0539824 0.00084976796 0.003776513 -0.0035356612 0.0023084521 -3.0539824 0 922867 -3.0539824 -3.0539824 8.2390116e-07 -5.4444242e-05 2.4002118e-05 3.2913828e-05 -3.0539824 0 Loop time of 6.756 on 1 procs for 360 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05396414847 -3.05398241826 -3.05398241826 Force two-norm initial, final = 0.00957544 1.83863e-07 Force max component initial, final = 0.00846098 7.45338e-08 Final line search alpha, max atom move = 0.5 3.72669e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6119 | 6.6119 | 6.6119 | 0.0 | 97.87 Neigh | 0.0048778 | 0.0048778 | 0.0048778 | 0.0 | 0.07 Comm | 0.037542 | 0.037542 | 0.037542 | 0.0 | 0.56 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.01 Other | | 0.1011 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147518 ave 147518 max 147518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147518 Ave neighs/atom = 1271.71 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922867 -3.0536339 -3.0536339 1.3232931 -0.8415866 1.2620971 3.5493687 -3.0536339 0 922900 -3.05364 -3.05364 0.21222301 0.12225517 0.35732457 0.1570893 -3.05364 0 923000 -3.0536406 -3.0536406 0.045412068 0.13720948 0.16568899 -0.16666227 -3.0536406 0 923100 -3.0536407 -3.0536407 -0.011410445 0.019743785 -0.031032773 -0.022942346 -3.0536407 0 923200 -3.0536407 -3.0536407 -0.04077227 -0.0064859031 -0.070503501 -0.045327408 -3.0536407 0 923300 -3.0536407 -3.0536407 -0.0033875097 -0.010073551 0.0015034535 -0.0015924322 -3.0536407 0 923400 -3.0536407 -3.0536407 -8.5232567e-06 -2.0654087e-05 8.0884897e-06 -1.3004173e-05 -3.0536407 0 923500 -3.0536407 -3.0536407 -3.5890995e-07 -5.4714485e-07 1.4474748e-07 -6.7433247e-07 -3.0536407 0 923572 -3.0536407 -3.0536407 5.1997646e-10 -5.5975314e-10 -7.9883715e-09 1.0108054e-08 -3.0536407 0 Loop time of 13.2537 on 1 procs for 705 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05363392474 -3.05364072473 -3.05364072473 Force two-norm initial, final = 0.00548484 2.35568e-11 Force max component initial, final = 0.00485884 1.38371e-11 Final line search alpha, max atom move = 0.5 6.91854e-12 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.975 | 12.975 | 12.975 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075484 | 0.075484 | 0.075484 | 0.0 | 0.57 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.01 Other | | 0.2018 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147678 ave 147678 max 147678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147678 Ave neighs/atom = 1273.09 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 : 923572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923572 -3.0535642 -3.0535642 0.29966685 -0.18010894 0.2882527 0.79085679 -3.0535642 0 923600 -3.0535655 -3.0535655 -0.26709303 -0.27220419 -0.15481688 -0.37425803 -3.0535655 0 923700 -3.0535656 -3.0535656 -0.0010210931 -0.021707793 -0.0017770555 0.020421569 -3.0535656 0 923800 -3.0535656 -3.0535656 -0.00038252681 -0.0077114667 -0.00029760125 0.0068614875 -3.0535656 0 923900 -3.0535656 -3.0535656 -8.4815972e-05 -0.00047383938 -0.00013979464 0.0003591861 -3.0535656 0 924000 -3.0535656 -3.0535656 -9.1722756e-05 -6.9084457e-05 -0.00011731549 -8.8768316e-05 -3.0535656 0 924039 -3.0535656 -3.0535656 6.3354649e-05 3.7813472e-05 5.9599796e-05 9.2650679e-05 -3.0535656 0 Loop time of 8.71548 on 1 procs for 467 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05356423201 -3.05356563721 -3.05356563721 Force two-norm initial, final = 0.0013525 1.66487e-07 Force max component initial, final = 0.00108272 1.26842e-07 Final line search alpha, max atom move = 1 1.26842e-07 Iterations, force evaluations = 467 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5331 | 8.5331 | 8.5331 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048901 | 0.048901 | 0.048901 | 0.0 | 0.56 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.01 Other | | 0.1328 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147698 ave 147698 max 147698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147698 Ave neighs/atom = 1273.26 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 : 924039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924039 -3.0537566 -3.0537566 -0.70976176 0.48266367 -0.66704106 -1.9449079 -3.0537566 0 924100 -3.0537594 -3.0537594 0.093038575 0.12249658 0.13391901 0.022700132 -3.0537594 0 924200 -3.0537595 -3.0537595 -0.011864868 -0.020311551 -0.040128343 0.024845291 -3.0537595 0 924300 -3.0537595 -3.0537595 -0.0058919477 0.020454369 -0.011947039 -0.026183173 -3.0537595 0 924400 -3.0537595 -3.0537595 0.0025729475 -4.5621312e-05 0.0080487313 -0.00028426756 -3.0537595 0 924500 -3.0537595 -3.0537595 0.00079027906 -0.00044112335 0.0011449359 0.0016670247 -3.0537595 0 924600 -3.0537595 -3.0537595 1.013319e-05 7.2620413e-05 -0.00019840286 0.00015618202 -3.0537595 0 924700 -3.0537595 -3.0537595 2.0534444e-05 2.7691741e-05 2.5554937e-05 8.356654e-06 -3.0537595 0 924745 -3.0537595 -3.0537595 5.8803314e-10 -3.7320446e-08 5.4966227e-08 -1.5881682e-08 -3.0537595 0 Loop time of 13.1882 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 = -3.05375663285 -3.05375950968 -3.05375950968 Force two-norm initial, final = 0.00303779 5.7396e-09 Force max component initial, final = 0.00266271 1.21417e-09 Final line search alpha, max atom move = 0.5 6.07086e-10 Iterations, force evaluations = 706 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.914 | 12.914 | 12.914 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073824 | 0.073824 | 0.073824 | 0.0 | 0.56 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.01 Other | | 0.1998 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147678 ave 147678 max 147678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147678 Ave neighs/atom = 1273.09 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 : 924745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924745 -3.0542051 -3.0542051 -1.6514594 1.137356 -1.5884746 -4.5032596 -3.0542051 0 924800 -3.0542156 -3.0542156 -0.032061913 0.007017588 0.04818696 -0.15139029 -3.0542156 0 924900 -3.0542159 -3.0542159 0.0030592252 0.0027568215 0.015760286 -0.0093394322 -3.0542159 0 925000 -3.0542159 -3.0542159 -0.0053029689 -0.0071101467 0.0023645466 -0.011163307 -3.0542159 0 925100 -3.0542159 -3.0542159 0.00057449917 0.00091429735 -0.00016372395 0.0009729241 -3.0542159 0 925200 -3.0542159 -3.0542159 2.9913262e-06 4.6439718e-05 2.7891676e-05 -6.5357416e-05 -3.0542159 0 925220 -3.0542159 -3.0542159 -1.4558905e-05 -3.711622e-05 -2.8768232e-05 2.2207736e-05 -3.0542159 0 Loop time of 8.77845 on 1 procs for 475 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05420512605 -3.05421591402 -3.05421591402 Force two-norm initial, final = 0.00695595 7.72021e-08 Force max component initial, final = 0.00616498 5.08053e-08 Final line search alpha, max atom move = 1 5.08053e-08 Iterations, force evaluations = 475 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5944 | 8.5944 | 8.5944 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049562 | 0.049562 | 0.049562 | 0.0 | 0.56 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.01 Other | | 0.1338 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147614 ave 147614 max 147614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147614 Ave neighs/atom = 1272.53 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 : 925220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925220 -3.0548922 -3.0548922 -2.5241394 1.7553858 -2.5026368 -6.8251672 -3.0548922 0 925300 -3.0549149 -3.0549149 -0.19077796 -0.16876672 -0.26601357 -0.13755358 -3.0549149 0 925400 -3.0549157 -3.0549157 -0.0013971134 0.026369468 0.042012901 -0.072573709 -3.0549157 0 925500 -3.0549157 -3.0549157 0.0096144858 0.0082602522 0.050021685 -0.02943848 -3.0549157 0 925600 -3.0549158 -3.0549158 -0.0033041022 -0.0034698023 -0.0030869167 -0.0033555875 -3.0549158 0 925700 -3.0549158 -3.0549158 -0.00021683406 -0.00022646919 -0.00026635933 -0.00015767366 -3.0549158 0 925800 -3.0549158 -3.0549158 -8.5045068e-06 -1.3971188e-06 -1.3739889e-05 -1.0376513e-05 -3.0549158 0 925900 -3.0549158 -3.0549158 -1.3838092e-07 -3.2624966e-07 -2.0115848e-08 -6.8777265e-08 -3.0549158 0 925926 -3.0549158 -3.0549158 -1.6981998e-11 1.5476326e-08 8.6272304e-09 -2.4154502e-08 -3.0549158 0 Loop time of 13.3038 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 = -3.05489216528 -3.05491577574 -3.05491577574 Force two-norm initial, final = 0.0105724 1.10238e-10 Force max component initial, final = 0.0093427 3.3065e-11 Final line search alpha, max atom move = 0.5 1.65325e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.021 | 13.021 | 13.021 | 0.0 | 97.87 Neigh | 0.0050449 | 0.0050449 | 0.0050449 | 0.0 | 0.04 Comm | 0.073998 | 0.073998 | 0.073998 | 0.0 | 0.56 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.01 Other | | 0.2027 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147682 ave 147682 max 147682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147682 Ave neighs/atom = 1273.12 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 : 925926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925926 -3.055782 -3.055782 -3.2080577 2.4519154 -3.3830123 -8.6930763 -3.055782 0 926000 -3.0558186 -3.0558186 0.18102287 0.36558882 0.031056481 0.14642331 -3.0558186 0 926100 -3.0558202 -3.0558202 0.046687238 0.14739434 -0.0096678453 0.0023352221 -3.0558202 0 926200 -3.0558202 -3.0558202 0.0031500872 0.0090112538 -0.017549378 0.017988386 -3.0558202 0 926300 -3.0558202 -3.0558202 -0.0096666589 -0.01214832 -0.010299328 -0.0065523281 -3.0558202 0 926400 -3.0558202 -3.0558202 -0.00196952 -0.0081377658 -0.010437411 0.012666617 -3.0558202 0 926500 -3.0558202 -3.0558202 0.0043914905 0.0017908381 0.0024454905 0.008938143 -3.0558202 0 926600 -3.0558202 -3.0558202 0.0028266193 0.0040565314 0.003812814 0.00061051268 -3.0558202 0 926646 -3.0558202 -3.0558202 3.768899e-05 8.3723438e-05 -3.2422785e-05 6.1766319e-05 -3.0558202 0 Loop time of 13.4396 on 1 procs for 720 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0557820426 -3.05582024716 -3.05582024716 Force two-norm initial, final = 0.0136172 3.0615e-07 Force max component initial, final = 0.0118977 1.14554e-07 Final line search alpha, max atom move = 0.5 5.72768e-08 Iterations, force evaluations = 720 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.154 | 13.154 | 13.154 | 0.0 | 97.88 Neigh | 0.0043008 | 0.0043008 | 0.0043008 | 0.0 | 0.03 Comm | 0.075579 | 0.075579 | 0.075579 | 0.0 | 0.56 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 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: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147658 ave 147658 max 147658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147658 Ave neighs/atom = 1272.91 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 : 926646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926646 -3.0568073 -3.0568073 -3.6269478 3.1643526 -4.2403574 -9.8048387 -3.0568073 0 926700 -3.0568534 -3.0568534 -0.40601839 0.052795783 -0.94221 -0.32864096 -3.0568534 0 926800 -3.0568563 -3.0568563 -0.11379007 0.13156458 -0.18205007 -0.29088472 -3.0568563 0 926900 -3.0568565 -3.0568565 0.018335984 0.029952354 0.062171119 -0.037115521 -3.0568565 0 927000 -3.0568566 -3.0568566 -0.0013539459 -0.001629447 -0.00073643121 -0.0016959595 -3.0568566 0 927100 -3.0568566 -3.0568566 0.0023113957 0.0054874892 -0.0047018755 0.0061485734 -3.0568566 0 927200 -3.0568566 -3.0568566 3.0275365e-06 -1.6272465e-05 3.442276e-05 -9.0676857e-06 -3.0568566 0 927300 -3.0568566 -3.0568566 -1.8846334e-05 -1.2612082e-05 -3.4745598e-05 -9.1813237e-06 -3.0568566 0 927352 -3.0568566 -3.0568566 -2.7478186e-10 -6.7781272e-09 2.4147798e-09 3.5390018e-09 -3.0568566 0 Loop time of 13.445 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05680732343 -3.05685659601 -3.05685659601 Force two-norm initial, final = 0.0157075 6.47151e-10 Force max component initial, final = 0.0134166 1.29401e-10 Final line search alpha, max atom move = 0.5 6.47005e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.156 | 13.156 | 13.156 | 0.0 | 97.85 Neigh | 0.0098908 | 0.0098908 | 0.0098908 | 0.0 | 0.07 Comm | 0.074855 | 0.074855 | 0.074855 | 0.0 | 0.56 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.01 Other | | 0.2034 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147710 ave 147710 max 147710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147710 Ave neighs/atom = 1273.36 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 : 927352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927352 -3.0578499 -3.0578499 -3.6130406 3.9074278 -4.9730232 -9.7735266 -3.0578499 0 927400 -3.057896 -3.057896 0.95474807 1.0376943 0.40202674 1.4245232 -3.057896 0 927500 -3.0578993 -3.0578993 0.18024637 0.093713069 0.35546848 0.091557574 -3.0578993 0 927600 -3.0578998 -3.0578998 0.0035769555 0.077612453 -0.0068885696 -0.059993017 -3.0578998 0 927700 -3.0578998 -3.0578998 -0.033494677 -0.0061994958 -0.023407298 -0.070877236 -3.0578998 0 927800 -3.0578999 -3.0578999 -0.0038603939 -0.025497598 0.002403037 0.01151338 -3.0578999 0 927900 -3.0578999 -3.0578999 0.0022674162 0.00070816901 0.004956669 0.0011374107 -3.0578999 0 927936 -3.0578999 -3.0578999 0.00029807102 0.00031262476 0.00024603641 0.00033555188 -3.0578999 0 Loop time of 11.0136 on 1 procs for 584 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 = -3.0578498884 -3.05789985921 -3.05789985921 Force two-norm initial, final = 0.0163727 7.34488e-07 Force max component initial, final = 0.0133707 4.59078e-07 Final line search alpha, max atom move = 1 4.59078e-07 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.774 | 10.774 | 10.774 | 0.0 | 97.83 Neigh | 0.0092514 | 0.0092514 | 0.0092514 | 0.0 | 0.08 Comm | 0.061991 | 0.061991 | 0.061991 | 0.0 | 0.56 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.01 Other | | 0.1671 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147470 ave 147470 max 147470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147470 Ave neighs/atom = 1271.29 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 : 927936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927936 -3.0587225 -3.0587225 -2.9530588 4.7010378 -5.5240606 -8.0361536 -3.0587225 0 928000 -3.0587572 -3.0587572 -0.1928301 -0.28677316 -0.4044285 0.11271136 -3.0587572 0 928100 -3.0587584 -3.0587584 0.087002386 0.023827199 0.15737894 0.079801017 -3.0587584 0 928200 -3.0587584 -3.0587584 0.022700503 0.021564343 0.034018753 0.012518413 -3.0587584 0 928300 -3.0587584 -3.0587584 -0.0012702493 -0.00065034987 -0.0012485778 -0.0019118202 -3.0587584 0 928400 -3.0587584 -3.0587584 -0.0022624371 -0.0054830774 -0.0027075074 0.0014032737 -3.0587584 0 928500 -3.0587584 -3.0587584 0.00010683508 2.6451798e-05 -0.00025394852 0.00054800197 -3.0587584 0 928571 -3.0587584 -3.0587584 -0.0001382789 -0.00015567952 -0.00016219848 -9.6958694e-05 -3.0587584 0 Loop time of 11.8326 on 1 procs for 635 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05872246442 -3.05875844409 -3.05875844409 Force two-norm initial, final = 0.0151486 3.48464e-07 Force max component initial, final = 0.0109914 2.21847e-07 Final line search alpha, max atom move = 1 2.21847e-07 Iterations, force evaluations = 635 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.575 | 11.575 | 11.575 | 0.0 | 97.82 Neigh | 0.008976 | 0.008976 | 0.008976 | 0.0 | 0.08 Comm | 0.066926 | 0.066926 | 0.066926 | 0.0 | 0.57 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 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: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147490 ave 147490 max 147490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147490 Ave neighs/atom = 1271.47 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 : 928571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928571 -3.0591707 -3.0591707 -1.4531352 5.4039837 -5.7385834 -4.0248059 -3.0591707 0 928600 -3.0591841 -3.0591841 0.22424213 0.48916618 0.34855815 -0.16499795 -3.0591841 0 928700 -3.0591854 -3.0591854 0.079389075 -0.014221531 0.28296725 -0.030578496 -3.0591854 0 928800 -3.0591856 -3.0591856 0.02717287 0.067132655 0.031908233 -0.017522278 -3.0591856 0 928900 -3.0591856 -3.0591856 0.0016892806 0.00049851692 -0.0009900226 0.0055593476 -3.0591856 0 929000 -3.0591856 -3.0591856 0.00017866006 0.00019794072 1.844123e-05 0.00031959823 -3.0591856 0 929100 -3.0591856 -3.0591856 -0.00019162557 -0.00029763483 -0.00011759115 -0.00015965072 -3.0591856 0 929200 -3.0591856 -3.0591856 2.106954e-05 7.5430468e-06 4.7353725e-05 8.3118473e-06 -3.0591856 0 929277 -3.0591856 -3.0591856 1.5568789e-10 -1.1407313e-08 1.0607862e-08 1.2665151e-09 -3.0591856 0 Loop time of 13.0864 on 1 procs for 706 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 = -3.05917071375 -3.05918558675 -3.05918558675 Force two-norm initial, final = 0.0122632 1.55087e-09 Force max component initial, final = 0.00784753 3.346e-10 Final line search alpha, max atom move = 0.5 1.673e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.811 | 12.811 | 12.811 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073499 | 0.073499 | 0.073499 | 0.0 | 0.56 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.01 Other | | 0.2005 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 929277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929277 -3.0589295 -3.0589295 0.91415671 5.8589286 -5.5314744 2.4150159 -3.0589295 0 929300 -3.0589423 -3.0589423 0.22666499 0.5823097 0.5138119 -0.41612662 -3.0589423 0 929400 -3.0589431 -3.0589431 -0.063510399 -0.17254912 0.051618352 -0.069600434 -3.0589431 0 929500 -3.0589433 -3.0589433 0.0040227003 0.028211477 -0.050717764 0.034574388 -3.0589433 0 929600 -3.0589434 -3.0589434 0.0099684837 0.02414205 -0.0026851238 0.0084485251 -3.0589434 0 929700 -3.0589434 -3.0589434 0.006581417 0.0086474416 0.0036641175 0.0074326918 -3.0589434 0 929800 -3.0589434 -3.0589434 0.00015779811 0.00013176818 0.00016859259 0.00017303355 -3.0589434 0 929900 -3.0589434 -3.0589434 5.2749543e-06 3.125832e-06 2.1228977e-06 1.0576133e-05 -3.0589434 0 929905 -3.0589434 -3.0589434 -3.1314352e-06 -3.3277909e-06 -1.0979948e-06 -4.9685199e-06 -3.0589434 0 Loop time of 11.7646 on 1 procs for 628 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05892951345 -3.05894336942 -3.05894336942 Force two-norm initial, final = 0.0116704 1.00088e-08 Force max component initial, final = 0.00801142 6.79378e-09 Final line search alpha, max atom move = 1 6.79378e-09 Iterations, force evaluations = 628 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.518 | 11.518 | 11.518 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066181 | 0.066181 | 0.066181 | 0.0 | 0.56 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.01 Other | | 0.1793 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 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 : 929905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929905 -3.0578458 -3.0578458 3.9182718 5.8863652 -4.7970602 10.66551 -3.0578458 0 930000 -3.0579082 -3.0579082 0.13613974 0.51919733 -0.60719442 0.49641631 -3.0579082 0 930100 -3.0579098 -3.0579098 0.019141368 0.012200573 0.075318608 -0.030095077 -3.0579098 0 930200 -3.0579101 -3.0579101 0.11197768 0.087447691 0.06285639 0.18562896 -3.0579101 0 930300 -3.0579101 -3.0579101 -0.00496705 -0.0088774489 -0.0042503823 -0.0017733189 -3.0579101 0 930400 -3.0579101 -3.0579101 -0.00059080361 0.00057511327 -0.0015627452 -0.00078477888 -3.0579101 0 930500 -3.0579101 -3.0579101 0.0012200719 0.0025298585 0.00010013507 0.0010302222 -3.0579101 0 930592 -3.0579101 -3.0579101 -0.00023015585 -4.0086495e-05 -0.00056965394 -8.072713e-05 -3.0579101 0 Loop time of 12.8156 on 1 procs for 687 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05784576709 -3.05791013389 -3.05791013389 Force two-norm initial, final = 0.018495 7.92492e-07 Force max component initial, final = 0.0145846 7.79312e-07 Final line search alpha, max atom move = 1 7.79312e-07 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.541 | 12.541 | 12.541 | 0.0 | 97.86 Neigh | 0.0083747 | 0.0083747 | 0.0083747 | 0.0 | 0.07 Comm | 0.072063 | 0.072063 | 0.072063 | 0.0 | 0.56 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.01 Other | | 0.1928 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147278 ave 147278 max 147278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147278 Ave neighs/atom = 1269.64 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 : 930592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930592 -3.0559894 -3.0559894 6.8774188 5.294404 -3.7378426 19.075695 -3.0559894 0 930600 -3.0561053 -3.0561053 0.1097168 -1.2048682 5.8828066 -4.348788 -3.0561053 0 930700 -3.0561519 -3.0561519 -0.075396908 -0.25056317 -0.31337328 0.33774572 -3.0561519 0 930800 -3.0561543 -3.0561543 0.033308245 0.19039963 0.093286622 -0.18376152 -3.0561543 0 930900 -3.0561546 -3.0561546 -0.053404738 -0.084530948 -0.16150182 0.08581856 -3.0561546 0 931000 -3.0561547 -3.0561547 -0.0063341473 -0.003441729 -0.02701684 0.011456127 -3.0561547 0 931100 -3.0561548 -3.0561548 -0.01386667 -0.03326469 -0.044780048 0.036444727 -3.0561548 0 931200 -3.0561548 -3.0561548 -0.0027966779 -0.0076744293 0.0015034754 -0.0022190797 -3.0561548 0 931300 -3.0561548 -3.0561548 0.00017007908 0.00024420515 1.985328e-05 0.00024617882 -3.0561548 0 931302 -3.0561548 -3.0561548 -1.4385701e-05 -4.8574446e-05 3.1066563e-05 -2.564922e-05 -3.0561548 0 Loop time of 13.2981 on 1 procs for 710 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 = -3.05598936796 -3.05615476862 -3.05615476862 Force two-norm initial, final = 0.0285925 2.01373e-07 Force max component initial, final = 0.0260907 6.64597e-08 Final line search alpha, max atom move = 0.5 3.32299e-08 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.011 | 13.011 | 13.011 | 0.0 | 97.84 Neigh | 0.0091553 | 0.0091553 | 0.0091553 | 0.0 | 0.07 Comm | 0.074329 | 0.074329 | 0.074329 | 0.0 | 0.56 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.01 Other | | 0.2024 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 931302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931302 -3.0536305 -3.0536305 9.0880589 4.1577777 -2.5887694 25.695168 -3.0536305 0 931400 -3.0539013 -3.0539013 -0.5160629 -0.57151312 -0.58604827 -0.3906273 -3.0539013 0 931500 -3.0539035 -3.0539035 -0.096479042 -0.11271773 -0.061247773 -0.11547162 -3.0539035 0 931600 -3.0539036 -3.0539036 -0.080795719 0.023463766 -0.092314104 -0.17353682 -3.0539036 0 931700 -3.0539036 -3.0539036 0.0091824992 0.039441772 -0.01633128 0.004437006 -3.0539036 0 931800 -3.0539036 -3.0539036 -3.8422212e-05 -0.0075437322 0.0046049649 0.0028235007 -3.0539036 0 931900 -3.0539036 -3.0539036 -1.9320518e-05 0.00030696039 0.00015836602 -0.00052328796 -3.0539036 0 932000 -3.0539036 -3.0539036 -2.1761869e-07 3.7731607e-06 -8.40071e-06 3.9746933e-06 -3.0539036 0 932100 -3.0539036 -3.0539036 -5.2336959e-06 -3.6420312e-06 -8.4788243e-06 -3.5802322e-06 -3.0539036 0 932200 -3.0539036 -3.0539036 9.5468535e-07 2.3239497e-06 5.2685755e-07 1.3248767e-08 -3.0539036 0 932300 -3.0539036 -3.0539036 -6.201613e-08 3.75345e-08 -2.7229392e-07 4.8711025e-08 -3.0539036 0 932359 -3.0539036 -3.0539036 8.2060549e-10 4.0597106e-09 3.0338054e-09 -4.6316996e-09 -3.0539036 0 Loop time of 19.6529 on 1 procs for 1057 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 = -3.05363049682 -3.05390364809 -3.05390364809 Force two-norm initial, final = 0.0371498 3.31148e-11 Force max component initial, final = 0.0351577 9.6483e-12 Final line search alpha, max atom move = 0.5 4.82415e-12 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.219 | 19.219 | 19.219 | 0.0 | 97.79 Neigh | 0.022735 | 0.022735 | 0.022735 | 0.0 | 0.12 Comm | 0.11169 | 0.11169 | 0.11169 | 0.0 | 0.57 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.01 Other | | 0.2983 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147050 ave 147050 max 147050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147050 Ave neighs/atom = 1267.67 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932359 -3.0510888 -3.0510888 10.21098 2.7714654 -1.636955 29.498428 -3.0510888 0 932400 -3.0514172 -3.0514172 -2.1605969 0.36728314 -4.7306784 -2.1183954 -3.0514172 0 932500 -3.0514289 -3.0514289 -0.16264714 -0.040929133 0.11912262 -0.56613491 -3.0514289 0 932600 -3.0514296 -3.0514296 -0.018443872 -0.096228694 0.081299846 -0.040402768 -3.0514296 0 932700 -3.0514296 -3.0514296 0.0089776273 -0.033947361 0.027267686 0.033612557 -3.0514296 0 932800 -3.0514297 -3.0514297 -0.012397426 -0.021714815 0.025828994 -0.041306456 -3.0514297 0 932900 -3.0514297 -3.0514297 -0.024542498 -0.027860378 -0.030026022 -0.015741092 -3.0514297 0 933000 -3.0514297 -3.0514297 -0.00033841434 0.001939497 -0.0054187095 0.0024639694 -3.0514297 0 933100 -3.0514297 -3.0514297 0.0027165234 0.0035800926 0.0014576568 0.0031118208 -3.0514297 0 933200 -3.0514297 -3.0514297 -0.00033695414 2.6441481e-05 -0.00071318928 -0.00032411463 -3.0514297 0 933300 -3.0514297 -3.0514297 3.4564453e-07 -1.2457133e-06 2.5710492e-06 -2.8840228e-07 -3.0514297 0 933355 -3.0514297 -3.0514297 -1.138109e-07 -2.9634078e-07 4.6651014e-08 -9.1742921e-08 -3.0514297 0 Loop time of 18.3931 on 1 procs for 996 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05108878959 -3.05142969414 -3.05142969414 Force two-norm initial, final = 0.0421376 6.1669e-10 Force max component initial, final = 0.040382 4.05956e-10 Final line search alpha, max atom move = 1 4.05956e-10 Iterations, force evaluations = 996 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.988 | 17.988 | 17.988 | 0.0 | 97.80 Neigh | 0.01843 | 0.01843 | 0.01843 | 0.0 | 0.10 Comm | 0.10426 | 0.10426 | 0.10426 | 0.0 | 0.57 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.01 Other | | 0.281 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147000 ave 147000 max 147000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147000 Ave neighs/atom = 1267.24 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 : 933355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933355 -3.0486049 -3.0486049 10.355554 1.4608155 -0.928284 30.534131 -3.0486049 0 933400 -3.0489485 -3.0489485 -3.0001261 -2.8993073 -3.8958025 -2.2052686 -3.0489485 0 933500 -3.0489574 -3.0489574 -0.047877712 0.17291865 0.023912624 -0.34046442 -3.0489574 0 933600 -3.0489586 -3.0489586 0.080002786 0.045491096 0.25299891 -0.058481648 -3.0489586 0 933700 -3.0489589 -3.0489589 0.069375884 0.16126419 0.0859361 -0.039072633 -3.0489589 0 933800 -3.0489589 -3.0489589 0.0075305718 0.018105188 0.0096310825 -0.0051445546 -3.0489589 0 933900 -3.0489589 -3.0489589 0.0023384878 0.0021591037 0.00040189053 0.0044544691 -3.0489589 0 934000 -3.0489589 -3.0489589 -0.00079782969 -0.0035548536 -0.0037852455 0.0049466101 -3.0489589 0 934100 -3.0489589 -3.0489589 -0.00013295947 -5.2253586e-05 -0.00011435621 -0.00023226861 -3.0489589 0 934140 -3.0489589 -3.0489589 1.524957e-05 7.3360281e-06 8.5973981e-06 2.9815284e-05 -3.0489589 0 Loop time of 14.6756 on 1 procs for 785 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04860489588 -3.04895890858 -3.04895890858 Force two-norm initial, final = 0.043416 4.7265e-08 Force max component initial, final = 0.0418243 4.08366e-08 Final line search alpha, max atom move = 1 4.08366e-08 Iterations, force evaluations = 785 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.347 | 14.347 | 14.347 | 0.0 | 97.76 Neigh | 0.020703 | 0.020703 | 0.020703 | 0.0 | 0.14 Comm | 0.083523 | 0.083523 | 0.083523 | 0.0 | 0.57 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.01 Other | | 0.2228 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146908 ave 146908 max 146908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146908 Ave neighs/atom = 1266.45 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934140 -3.0463129 -3.0463129 9.8165201 0.39963608 -0.47426913 29.524193 -3.0463129 0 934200 -3.0466299 -3.0466299 -0.35729152 -0.64211481 -0.27219646 -0.15756329 -3.0466299 0 934300 -3.0466351 -3.0466351 0.10679307 0.050137661 0.32020996 -0.049968399 -3.0466351 0 934400 -3.0466372 -3.0466372 -0.066370033 0.01462343 -0.22660584 0.012872308 -3.0466372 0 934500 -3.0466382 -3.0466382 -0.073564767 -0.12237154 0.19530658 -0.29362934 -3.0466382 0 934600 -3.0466384 -3.0466384 -0.011620432 0.044248754 -0.017346931 -0.061763117 -3.0466384 0 934700 -3.0466384 -3.0466384 0.0012974556 0.0042302756 -0.00028169353 -5.6215405e-05 -3.0466384 0 934800 -3.0466384 -3.0466384 0.00032773274 0.00023769181 0.00027907185 0.00046643457 -3.0466384 0 934844 -3.0466384 -3.0466384 -3.9529435e-05 7.8403866e-05 -0.00014767627 -4.93159e-05 -3.0466384 0 Loop time of 13.0466 on 1 procs for 704 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 = -3.04631289902 -3.04663842656 -3.04663842656 Force two-norm initial, final = 0.0419054 2.86769e-07 Force max component initial, final = 0.040466 2.02518e-07 Final line search alpha, max atom move = 0.5 1.01259e-07 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.754 | 12.754 | 12.754 | 0.0 | 97.76 Neigh | 0.017718 | 0.017718 | 0.017718 | 0.0 | 0.14 Comm | 0.074059 | 0.074059 | 0.074059 | 0.0 | 0.57 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.01 Other | | 0.1998 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15287 ave 15287 max 15287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146855 ave 146855 max 146855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146855 Ave neighs/atom = 1265.99 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 : 934844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934844 -3.044272 -3.044272 8.9033089 -0.34586954 -0.1942924 27.250089 -3.044272 0 934900 -3.0445426 -3.0445426 -1.2740533 -2.2816578 0.4243621 -1.9648642 -3.0445426 0 935000 -3.0445473 -3.0445473 -0.07502255 -0.071648335 -0.051399449 -0.10201986 -3.0445473 0 935100 -3.0445474 -3.0445474 0.03425488 0.0032931939 0.090105841 0.0093656051 -3.0445474 0 935200 -3.0445474 -3.0445474 -0.0028151896 -0.0033616917 -0.0028498998 -0.0022339772 -3.0445474 0 935300 -3.0445474 -3.0445474 0.00081356595 0.00052157321 0.0025450176 -0.00062589294 -3.0445474 0 935400 -3.0445474 -3.0445474 0.00030680998 0.0004749336 0.00039836317 4.7133165e-05 -3.0445474 0 935500 -3.0445474 -3.0445474 9.2252693e-06 1.9719928e-05 3.6404763e-06 4.3154041e-06 -3.0445474 0 935551 -3.0445474 -3.0445474 -4.1000826e-08 -2.1930025e-08 -7.469228e-08 -2.6380175e-08 -3.0445474 0 Loop time of 12.8917 on 1 procs for 707 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04427196886 -3.04454738151 -3.04454738151 Force two-norm initial, final = 0.0386564 3.20391e-09 Force max component initial, final = 0.037372 8.42689e-10 Final line search alpha, max atom move = 0.5 4.21345e-10 Iterations, force evaluations = 707 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.612 | 12.612 | 12.612 | 0.0 | 97.83 Neigh | 0.010096 | 0.010096 | 0.010096 | 0.0 | 0.08 Comm | 0.072635 | 0.072635 | 0.072635 | 0.0 | 0.56 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.01 Other | | 0.1959 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146666 ave 146666 max 146666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146666 Ave neighs/atom = 1264.36 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 : 935551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935551 -3.0424999 -3.0424999 7.8025095 -0.80015331 -0.048104518 24.255786 -3.0424999 0 935600 -3.042709 -3.042709 -0.71917806 -0.88018515 -0.27938465 -0.99796438 -3.042709 0 935700 -3.0427152 -3.0427152 -0.32509569 -0.48271079 -0.23936609 -0.25321018 -3.0427152 0 935800 -3.042717 -3.042717 -0.25194264 -0.068671069 -0.43248371 -0.25467313 -3.042717 0 935900 -3.0427179 -3.0427179 -0.14322735 -0.23347935 -0.073397929 -0.12280478 -3.0427179 0 936000 -3.0427187 -3.0427187 0.038128104 0.030452805 0.027382343 0.056549164 -3.0427187 0 936100 -3.0427187 -3.0427187 8.4185261e-05 -0.0036635824 -0.0028291882 0.0067453264 -3.0427187 0 936200 -3.0427187 -3.0427187 -0.0024088553 -0.0034413417 -0.0039469927 0.0001617684 -3.0427187 0 936300 -3.0427187 -3.0427187 -0.00093631591 -0.0006540237 -0.00164448 -0.00051044405 -3.0427187 0 936400 -3.0427187 -3.0427187 0.00018685944 0.00022314916 0.00011097951 0.00022644967 -3.0427187 0 936500 -3.0427187 -3.0427187 -4.3289162e-07 -4.589529e-07 -2.3538021e-07 -6.0434175e-07 -3.0427187 0 936600 -3.0427187 -3.0427187 3.7075305e-09 -2.318279e-09 6.5406447e-09 6.9002259e-09 -3.0427187 0 936608 -3.0427187 -3.0427187 -1.0322694e-11 3.7175714e-11 -2.4878591e-11 -4.3265206e-11 -3.0427187 0 Loop time of 19.6273 on 1 procs for 1057 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 = -3.04249992592 -3.04271872477 -3.04271872477 Force two-norm initial, final = 0.0344132 2.02186e-12 Force max component initial, final = 0.0332848 4.41489e-13 Final line search alpha, max atom move = 0.5 2.20745e-13 Iterations, force evaluations = 1057 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.204 | 19.204 | 19.204 | 0.0 | 97.85 Neigh | 0.013863 | 0.013863 | 0.013863 | 0.0 | 0.07 Comm | 0.11 | 0.11 | 0.11 | 0.0 | 0.56 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.01 Other | | 0.2975 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146595 ave 146595 max 146595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146595 Ave neighs/atom = 1263.75 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 : 936608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936608 -3.0429443 -3.0429443 -0.87082316 -0.18234068 0.30141881 -2.7315476 -3.0429443 0 936700 -3.0429475 -3.0429475 -0.1098923 -0.03650835 0.020086664 -0.31325521 -3.0429475 0 936800 -3.0429475 -3.0429475 -0.0047347252 -0.016368295 -0.00069396998 0.0028580892 -3.0429475 0 936900 -3.0429475 -3.0429475 0.0013605969 0.0021197025 0.00069109341 0.0012709949 -3.0429475 0 936963 -3.0429475 -3.0429475 5.3305537e-08 4.2850793e-06 -3.4839007e-07 -3.7767727e-06 -3.0429475 0 Loop time of 6.4952 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.042944315 -3.04294753066 -3.04294753066 Force two-norm initial, final = 0.0039022 2.02153e-07 Force max component initial, final = 0.00375033 4.83686e-08 Final line search alpha, max atom move = 0.5 2.41843e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3595 | 6.3595 | 6.3595 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036701 | 0.036701 | 0.036701 | 0.0 | 0.57 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.01 Other | | 0.09851 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146539 ave 146539 max 146539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146539 Ave neighs/atom = 1263.27 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 : 936963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936963 -3.0412203 -3.0412203 6.6425273 -1.0752603 0.093824487 20.909018 -3.0412203 0 937000 -3.0413729 -3.0413729 0.56594249 0.51288374 1.1876589 -0.002715214 -3.0413729 0 937100 -3.0413803 -3.0413803 0.52362685 0.49862206 0.6864366 0.38582188 -3.0413803 0 937200 -3.0413826 -3.0413826 0.10670458 0.13759584 0.31820282 -0.13568493 -3.0413826 0 937300 -3.0413839 -3.0413839 0.16682076 0.20402218 0.1898162 0.10662389 -3.0413839 0 937400 -3.0413847 -3.0413847 0.0043804856 -0.035953492 -0.059722393 0.10881734 -3.0413847 0 937500 -3.0413847 -3.0413847 -0.00060149703 -0.010225299 -0.00447136 0.012892168 -3.0413847 0 937600 -3.0413847 -3.0413847 -0.0063511503 -0.012662784 -0.0032718907 -0.0031187759 -3.0413847 0 937700 -3.0413847 -3.0413847 8.1786603e-05 -0.0010327441 0.0005154631 0.00076264078 -3.0413847 0 937800 -3.0413847 -3.0413847 -0.00020223587 -0.00035930129 -0.00028367601 3.6269696e-05 -3.0413847 0 937900 -3.0413847 -3.0413847 -0.00043079536 -0.0005035675 -0.00033579276 -0.00045302581 -3.0413847 0 938000 -3.0413847 -3.0413847 -3.7698765e-05 -4.0910337e-05 5.2701438e-05 -0.0001248874 -3.0413847 0 938020 -3.0413847 -3.0413847 9.5735944e-08 1.2461538e-06 6.2102697e-08 -1.0210487e-06 -3.0413847 0 Loop time of 19.578 on 1 procs for 1057 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0412203347 -3.0413847151 -3.0413847151 Force two-norm initial, final = 0.0296831 8.7623e-08 Force max component initial, final = 0.0287055 1.99134e-08 Final line search alpha, max atom move = 0.5 9.95669e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.155 | 19.155 | 19.155 | 0.0 | 97.84 Neigh | 0.012261 | 0.012261 | 0.012261 | 0.0 | 0.06 Comm | 0.11043 | 0.11043 | 0.11043 | 0.0 | 0.56 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.01 Other | | 0.2982 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146562 ave 146562 max 146562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146562 Ave neighs/atom = 1263.47 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 : 938020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938020 -3.0399645 -3.0399645 5.5223189 -1.134683 0.10868471 17.592955 -3.0399645 0 938100 -3.0400787 -3.0400787 -0.43540286 -0.73261291 -0.15336878 -0.4202269 -3.0400787 0 938200 -3.040082 -3.040082 0.23824874 0.33103429 0.15018694 0.23352499 -3.040082 0 938300 -3.0400822 -3.0400822 -0.086711967 -0.080435848 -0.054545725 -0.12515433 -3.0400822 0 938400 -3.0400822 -3.0400822 0.0042025681 0.0053077294 0.0056801548 0.0016198202 -3.0400822 0 938500 -3.0400823 -3.0400823 -0.0024116514 0.0006245663 0.00027413875 -0.0081336591 -3.0400823 0 938600 -3.0400823 -3.0400823 0.00012387151 0.00026920475 0.00032748748 -0.00022507772 -3.0400823 0 938700 -3.0400823 -3.0400823 2.7907959e-05 2.740163e-05 3.1102038e-05 2.5220209e-05 -3.0400823 0 938731 -3.0400823 -3.0400823 -1.1753126e-07 -3.3175047e-07 -5.2868555e-07 5.0784223e-07 -3.0400823 0 Loop time of 13.2679 on 1 procs for 711 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 = -3.03996452417 -3.04008225171 -3.04008225171 Force two-norm initial, final = 0.0249897 1.60032e-09 Force max component initial, final = 0.0241643 7.26421e-10 Final line search alpha, max atom move = 0.5 3.63211e-10 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.97 | 12.97 | 12.97 | 0.0 | 97.76 Neigh | 0.017445 | 0.017445 | 0.017445 | 0.0 | 0.13 Comm | 0.075963 | 0.075963 | 0.075963 | 0.0 | 0.57 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146586 ave 146586 max 146586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146586 Ave neighs/atom = 1263.67 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 : 938731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938731 -3.0389504 -3.0389504 4.4624791 -1.04956 0.10391497 14.333083 -3.0389504 0 938800 -3.0390285 -3.0390285 -0.14543374 -0.24572704 -0.2307806 0.040206434 -3.0390285 0 938900 -3.0390295 -3.0390295 -0.19043699 -0.12531524 -0.16166518 -0.28433057 -3.0390295 0 939000 -3.0390296 -3.0390296 -0.012141025 0.0060591778 -0.016863897 -0.025618357 -3.0390296 0 939096 -3.0390296 -3.0390296 2.544715e-05 1.1329522e-05 2.9391585e-05 3.5620343e-05 -3.0390296 0 Loop time of 6.66678 on 1 procs for 365 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03895043567 -3.03902958016 -3.03902958016 Force two-norm initial, final = 0.0203674 4.31662e-07 Force max component initial, final = 0.0196947 8.61118e-08 Final line search alpha, max atom move = 0.5 4.30559e-08 Iterations, force evaluations = 365 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5141 | 6.5141 | 6.5141 | 0.0 | 97.71 Neigh | 0.012374 | 0.012374 | 0.012374 | 0.0 | 0.19 Comm | 0.038215 | 0.038215 | 0.038215 | 0.0 | 0.57 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.01 Other | | 0.1015 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146480 ave 146480 max 146480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146480 Ave neighs/atom = 1262.76 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 : 939096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939096 -3.0381658 -3.0381658 3.4337034 -0.89048319 0.08992125 11.101672 -3.0381658 0 939100 -3.0381794 -3.0381794 -7.6811369 -12.839981 -13.384565 3.1811346 -3.0381794 0 939200 -3.0382145 -3.0382145 -0.027067143 -0.037321622 -0.00015604931 -0.043723757 -3.0382145 0 939300 -3.0382145 -3.0382145 -0.0013008441 -0.0027335062 -0.0015362598 0.00036723389 -3.0382145 0 939400 -3.0382145 -3.0382145 -4.761179e-05 9.317963e-05 -4.4167188e-05 -0.00019184781 -3.0382145 0 939455 -3.0382145 -3.0382145 -2.098558e-08 -1.492067e-08 -2.9830793e-07 2.5027186e-07 -3.0382145 0 Loop time of 6.61987 on 1 procs for 359 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 = -3.03816581838 -3.03821450077 -3.03821450077 Force two-norm initial, final = 0.0157872 3.32187e-08 Force max component initial, final = 0.0152597 7.14396e-09 Final line search alpha, max atom move = 0.5 3.57198e-09 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4711 | 6.4711 | 6.4711 | 0.0 | 97.75 Neigh | 0.0093422 | 0.0093422 | 0.0093422 | 0.0 | 0.14 Comm | 0.037764 | 0.037764 | 0.037764 | 0.0 | 0.57 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.01 Other | | 0.1011 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146436 ave 146436 max 146436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146436 Ave neighs/atom = 1262.38 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 : 939455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939455 -3.0375995 -3.0375995 2.4551298 -0.69484932 0.064663679 7.995575 -3.0375995 0 939500 -3.0376247 -3.0376247 -0.35668712 -0.092660527 -0.29404544 -0.68335538 -3.0376247 0 939600 -3.0376257 -3.0376257 -0.0012123363 0.008693463 -0.016800813 0.0044703408 -3.0376257 0 939700 -3.0376257 -3.0376257 0.00014879725 -0.0017897366 0.0010542677 0.0011818607 -3.0376257 0 939800 -3.0376257 -3.0376257 -0.00033352204 -8.5867125e-05 -0.00036779614 -0.00054690285 -3.0376257 0 939813 -3.0376257 -3.0376257 2.4041155e-07 -6.347428e-06 -6.4388799e-07 7.7125507e-06 -3.0376257 0 Loop time of 6.60542 on 1 procs for 358 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03759953597 -3.03762569881 -3.03762569881 Force two-norm initial, final = 0.0113826 1.36377e-07 Force max component initial, final = 0.0109931 2.81645e-08 Final line search alpha, max atom move = 0.5 1.40823e-08 Iterations, force evaluations = 358 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.458 | 6.458 | 6.458 | 0.0 | 97.77 Neigh | 0.009582 | 0.009582 | 0.009582 | 0.0 | 0.15 Comm | 0.037381 | 0.037381 | 0.037381 | 0.0 | 0.57 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.01 Other | | 0.09989 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146345 ave 146345 max 146345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146345 Ave neighs/atom = 1261.59 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 : 939813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939813 -3.037243 -3.037243 1.5450113 -0.4439467 0.039590283 5.0393902 -3.037243 0 939900 -3.0372541 -3.0372541 -0.0054714747 0.030432562 -0.17244644 0.12559945 -3.0372541 0 940000 -3.0372541 -3.0372541 -0.0025622611 -0.013094752 0.021637655 -0.016229687 -3.0372541 0 940100 -3.0372542 -3.0372542 0.0084510788 0.012422003 0.0034218928 0.0095093405 -3.0372542 0 940200 -3.0372542 -3.0372542 7.4426338e-05 -0.00029999141 1.0949578e-05 0.00051232084 -3.0372542 0 940300 -3.0372542 -3.0372542 -0.0004091973 -0.00042894456 -0.00035267122 -0.00044597612 -3.0372542 0 940400 -3.0372542 -3.0372542 -6.7170975e-06 2.6195524e-05 -1.7277212e-05 -2.9069605e-05 -3.0372542 0 940500 -3.0372542 -3.0372542 3.390057e-06 3.1826366e-06 4.3744146e-06 2.6131197e-06 -3.0372542 0 940600 -3.0372542 -3.0372542 1.2957252e-06 2.643836e-07 2.2243238e-06 1.3984682e-06 -3.0372542 0 940700 -3.0372542 -3.0372542 -6.3619864e-09 2.9428106e-08 -9.749968e-09 -3.8764097e-08 -3.0372542 0 940800 -3.0372542 -3.0372542 -1.3043105e-10 4.3427022e-11 -2.4787307e-10 -1.8684711e-10 -3.0372542 0 940818 -3.0372542 -3.0372542 -3.6248466e-11 -6.7779131e-11 1.138509e-11 -5.2351356e-11 -3.0372542 0 Loop time of 18.6265 on 1 procs for 1005 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 = -3.03724304361 -3.03725415055 -3.03725415055 Force two-norm initial, final = 0.00718551 1.48349e-13 Force max component initial, final = 0.00693002 9.32204e-14 Final line search alpha, max atom move = 1 9.32204e-14 Iterations, force evaluations = 1005 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.238 | 18.238 | 18.238 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10441 | 0.10441 | 0.10441 | 0.0 | 0.56 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.01 Other | | 0.2827 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146313 ave 146313 max 146313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146313 Ave neighs/atom = 1261.32 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 : 940818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940818 -3.037091 -3.037091 0.65729918 -0.19857974 0.0096124807 2.1608648 -3.037091 0 940900 -3.0370938 -3.0370938 0.035713064 0.030694712 0.046604896 0.029839585 -3.0370938 0 941000 -3.0370939 -3.0370939 -0.023110345 -0.027864619 -0.0399499 -0.0015165157 -3.0370939 0 941077 -3.0370939 -3.0370939 -0.00048340319 -0.0006477142 -0.00042168213 -0.00038081324 -3.0370939 0 Loop time of 4.70741 on 1 procs for 259 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 = -3.03709099144 -3.0370938762 -3.0370938762 Force two-norm initial, final = 0.00311956 1.1905e-06 Force max component initial, final = 0.00297193 8.9088e-07 Final line search alpha, max atom move = 1 8.9088e-07 Iterations, force evaluations = 259 517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.609 | 4.609 | 4.609 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026522 | 0.026522 | 0.026522 | 0.0 | 0.56 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Other | | 0.07156 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146310 ave 146310 max 146310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146310 Ave neighs/atom = 1261.29 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 : 941077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941077 -3.0371412 -3.0371412 -0.18510779 0.077245668 -0.012036286 -0.62053275 -3.0371412 0 941100 -3.0371422 -3.0371422 -0.018162422 -0.014339035 -0.022338769 -0.017809464 -3.0371422 0 941200 -3.0371423 -3.0371423 -0.024100881 -0.033297965 -0.017799503 -0.021205176 -3.0371423 0 941300 -3.0371423 -3.0371423 -0.0077280726 0.033130655 -0.027377794 -0.028937078 -3.0371423 0 941400 -3.0371424 -3.0371424 0.0024817208 0.0019751229 0.0043932707 0.0010767689 -3.0371424 0 941500 -3.0371424 -3.0371424 -0.001728978 -0.0010202541 0.0013472848 -0.0055139646 -3.0371424 0 941600 -3.0371424 -3.0371424 1.440294e-05 6.6570437e-06 -1.6754432e-05 5.3306207e-05 -3.0371424 0 941700 -3.0371424 -3.0371424 -1.3650506e-07 4.8252141e-07 7.319124e-06 -8.2111606e-06 -3.0371424 0 941788 -3.0371424 -3.0371424 8.2946633e-10 -1.7650774e-08 -3.6308395e-08 5.6447567e-08 -3.0371424 0 Loop time of 13.1877 on 1 procs for 711 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 = -3.03714119096 -3.03714235092 -3.03714235092 Force two-norm initial, final = 0.00102898 1.90593e-10 Force max component initial, final = 0.000853491 7.76389e-11 Final line search alpha, max atom move = 0.5 3.88195e-11 Iterations, force evaluations = 711 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.911 | 12.911 | 12.911 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074437 | 0.074437 | 0.074437 | 0.0 | 0.56 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.01 Other | | 0.2013 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146289 ave 146289 max 146289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146289 Ave neighs/atom = 1261.11 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 : 941788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941788 -3.0373945 -3.0373945 -1.0297858 0.29908703 -0.041496376 -3.3469482 -3.0373945 0 941800 -3.037399 -3.037399 0.038644944 -0.1160623 0.13878133 0.093215797 -3.037399 0 941900 -3.0374001 -3.0374001 0.0009371595 -0.037373054 0.08066155 -0.040477017 -3.0374001 0 942000 -3.0374002 -3.0374002 -0.042466337 -0.032288322 -0.052462624 -0.042648065 -3.0374002 0 942100 -3.0374002 -3.0374002 -0.012165724 -0.011956723 -0.0090700386 -0.01547041 -3.0374002 0 942200 -3.0374002 -3.0374002 0.006548819 0.0085788354 -0.0020981914 0.013165813 -3.0374002 0 942300 -3.0374002 -3.0374002 0.00042015697 -0.00022563566 0.0019898205 -0.00050371395 -3.0374002 0 942400 -3.0374002 -3.0374002 1.0889749e-06 2.2768362e-05 -2.4040293e-05 4.5388551e-06 -3.0374002 0 942494 -3.0374002 -3.0374002 2.1249368e-09 3.2768758e-09 -1.4311996e-08 1.7409931e-08 -3.0374002 0 Loop time of 13.0681 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 = -3.03739454132 -3.03740024233 -3.03740024233 Force two-norm initial, final = 0.00478546 3.51533e-09 Force max component initial, final = 0.00460338 9.03019e-10 Final line search alpha, max atom move = 0.5 4.5151e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.794 | 12.794 | 12.794 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073617 | 0.073617 | 0.073617 | 0.0 | 0.56 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.01 Other | | 0.199 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146293 ave 146293 max 146293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146293 Ave neighs/atom = 1261.15 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 : 942494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942494 -3.0378552 -3.0378552 -1.8505872 0.53269579 -0.075079385 -6.0093781 -3.0378552 0 942500 -3.0378662 -3.0378662 -0.23733156 -0.10546497 -0.3433708 -0.26315892 -3.0378662 0 942600 -3.0378712 -3.0378712 0.25711138 0.34200219 0.25964926 0.16968269 -3.0378712 0 942700 -3.0378716 -3.0378716 0.075063238 0.056256329 0.026695822 0.14223756 -3.0378716 0 942800 -3.0378716 -3.0378716 0.011189433 -0.0074984457 -0.034190295 0.07525704 -3.0378716 0 942900 -3.0378716 -3.0378716 0.0078878904 0.022022359 -0.00042351159 0.0020648234 -3.0378716 0 943000 -3.0378716 -3.0378716 0.0046442517 0.010836867 0.00090311349 0.0021927751 -3.0378716 0 943100 -3.0378716 -3.0378716 0.0006305867 0.00052951907 0.00092546012 0.00043678091 -3.0378716 0 943200 -3.0378716 -3.0378716 4.7061999e-05 5.2642069e-05 3.4390518e-05 5.4153409e-05 -3.0378716 0 943211 -3.0378716 -3.0378716 1.3783788e-05 1.7482098e-05 5.0630485e-06 1.8806218e-05 -3.0378716 0 Loop time of 13.3128 on 1 procs for 717 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03785518634 -3.0378716453 -3.0378716453 Force two-norm initial, final = 0.0085576 3.24405e-07 Force max component initial, final = 0.00826455 6.10631e-08 Final line search alpha, max atom move = 0.5 3.05316e-08 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.03 | 13.03 | 13.03 | 0.0 | 97.87 Neigh | 0.0043008 | 0.0043008 | 0.0043008 | 0.0 | 0.03 Comm | 0.074837 | 0.074837 | 0.074837 | 0.0 | 0.56 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.01 Other | | 0.2027 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146472 ave 146472 max 146472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146472 Ave neighs/atom = 1262.69 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 : 943211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943211 -3.0385306 -3.0385306 -2.6639942 0.72032803 -0.08884261 -8.6234681 -3.0385306 0 943300 -3.038564 -3.038564 0.078463077 -0.16474781 0.064331589 0.33580545 -3.038564 0 943400 -3.038564 -3.038564 -0.0040316329 -0.034512138 0.00014094638 0.022276292 -3.038564 0 943500 -3.038564 -3.038564 -2.4437616e-05 -0.00019265041 -9.2220087e-05 0.00021155765 -3.038564 0 943586 -3.038564 -3.038564 7.721779e-07 6.8410432e-06 -2.0240395e-07 -4.3221055e-06 -3.038564 0 Loop time of 6.98409 on 1 procs for 375 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 = -3.03853055071 -3.03856404579 -3.03856404579 Force two-norm initial, final = 0.0122647 5.34181e-08 Force max component initial, final = 0.0118578 1.12397e-08 Final line search alpha, max atom move = 0.5 5.61986e-09 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8339 | 6.8339 | 6.8339 | 0.0 | 97.85 Neigh | 0.0041931 | 0.0041931 | 0.0041931 | 0.0 | 0.06 Comm | 0.039396 | 0.039396 | 0.039396 | 0.0 | 0.56 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.01 Other | | 0.1061 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146624 ave 146624 max 146624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146624 Ave neighs/atom = 1264 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943586 -3.0394306 -3.0394306 -3.4817711 0.84220573 -0.10744909 -11.18007 -3.0394306 0 943600 -3.0394787 -3.0394787 -0.94203529 -0.95171115 -2.2461456 0.37175085 -3.0394787 0 943700 -3.0394875 -3.0394875 -0.023606301 0.040638943 -0.057983518 -0.053474328 -3.0394875 0 943800 -3.0394876 -3.0394876 0.10522461 0.14569957 0.10637343 0.063600829 -3.0394876 0 943900 -3.0394876 -3.0394876 -0.001850171 0.0046792445 -0.0026792246 -0.007550533 -3.0394876 0 943950 -3.0394876 -3.0394876 -1.6003492e-05 -2.6022755e-05 5.1132119e-05 -7.3119839e-05 -3.0394876 0 Loop time of 6.76573 on 1 procs for 364 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03943060361 -3.03948757596 -3.03948757596 Force two-norm initial, final = 0.0158888 4.71699e-07 Force max component initial, final = 0.0153697 1.28152e-07 Final line search alpha, max atom move = 0.5 6.40758e-08 Iterations, force evaluations = 364 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6188 | 6.6188 | 6.6188 | 0.0 | 97.83 Neigh | 0.0042479 | 0.0042479 | 0.0042479 | 0.0 | 0.06 Comm | 0.03828 | 0.03828 | 0.03828 | 0.0 | 0.57 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.01 Other | | 0.1038 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146660 ave 146660 max 146660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146660 Ave neighs/atom = 1264.31 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943950 -3.0405672 -3.0405672 -4.3125405 0.91283146 -0.12278239 -13.72767 -3.0405672 0 944000 -3.0406504 -3.0406504 0.23771074 -0.35669823 0.39967946 0.67015099 -3.0406504 0 944100 -3.0406537 -3.0406537 0.14968904 0.36965961 -0.08745282 0.16686033 -3.0406537 0 944200 -3.0406542 -3.0406542 0.038002089 0.079323641 -0.030576448 0.065259073 -3.0406542 0 944300 -3.0406543 -3.0406543 0.0064629594 0.0032058708 -0.0082541395 0.024437147 -3.0406543 0 944400 -3.0406543 -3.0406543 0.0014320521 -0.007015018 0.0060630511 0.0052481233 -3.0406543 0 944500 -3.0406543 -3.0406543 0.00090836378 0.0013501367 6.3302816e-05 0.0013116518 -3.0406543 0 944600 -3.0406543 -3.0406543 8.7525977e-06 5.625931e-06 1.2088244e-05 8.5436182e-06 -3.0406543 0 944657 -3.0406543 -3.0406543 -9.0152349e-09 1.8604129e-08 -2.0144143e-08 -2.5505691e-08 -3.0406543 0 Loop time of 13.0707 on 1 procs for 707 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04056721521 -3.04065427694 -3.04065427694 Force two-norm initial, final = 0.0194954 1.63087e-09 Force max component initial, final = 0.0188664 4.57581e-10 Final line search alpha, max atom move = 0.5 2.2879e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.792 | 12.792 | 12.792 | 0.0 | 97.86 Neigh | 0.0043252 | 0.0043252 | 0.0043252 | 0.0 | 0.03 Comm | 0.073754 | 0.073754 | 0.073754 | 0.0 | 0.56 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.01 Other | | 0.2 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146747 ave 146747 max 146747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146747 Ave neighs/atom = 1265.06 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 : 944657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944657 -3.0419526 -3.0419526 -5.1292936 0.90383887 -0.10894634 -16.182773 -3.0419526 0 944700 -3.0420707 -3.0420707 0.12134995 -0.36747506 0.15726229 0.57426261 -3.0420707 0 944800 -3.0420758 -3.0420758 0.2098012 0.022650239 0.5802395 0.026513862 -3.0420758 0 944900 -3.042076 -3.042076 -0.054434033 -0.051130254 -0.018997282 -0.093174562 -3.042076 0 945000 -3.042076 -3.042076 0.0039010245 -0.059046575 0.011112684 0.059636964 -3.042076 0 945100 -3.042076 -3.042076 0.013163421 0.018455291 0.005510809 0.015524164 -3.042076 0 945200 -3.042076 -3.042076 -0.010762381 -0.0070414114 -0.002642459 -0.022603272 -3.042076 0 945300 -3.042076 -3.042076 0.0020070437 -2.612928e-05 -0.0023097478 0.0083570083 -3.042076 0 945400 -3.042076 -3.042076 0.00023978903 0.00043721106 9.8719509e-05 0.00018343651 -3.042076 0 945500 -3.042076 -3.042076 6.9631696e-06 3.6182649e-06 1.0551763e-05 6.7194806e-06 -3.042076 0 945600 -3.042076 -3.042076 7.0147037e-07 1.2730146e-06 2.8918759e-07 5.4220894e-07 -3.042076 0 945700 -3.042076 -3.042076 4.905629e-08 4.7277775e-08 8.0703963e-08 1.9187133e-08 -3.042076 0 945800 -3.042076 -3.042076 5.0998377e-09 1.0556141e-08 1.4482685e-08 -9.7393132e-09 -3.042076 0 945900 -3.042076 -3.042076 8.2406806e-10 2.6892614e-09 1.1384876e-09 -1.3555448e-09 -3.042076 0 945961 -3.042076 -3.042076 -1.6499381e-10 -2.022379e-10 -1.4589899e-10 -1.4684455e-10 -3.042076 0 Loop time of 24.0195 on 1 procs for 1304 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0419526166 -3.04207601152 -3.04207601152 Force two-norm initial, final = 0.02297 3.98701e-13 Force max component initial, final = 0.0222323 2.77705e-13 Final line search alpha, max atom move = 1 2.77705e-13 Iterations, force evaluations = 1304 2601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.509 | 23.509 | 23.509 | 0.0 | 97.88 Neigh | 0.009196 | 0.009196 | 0.009196 | 0.0 | 0.04 Comm | 0.13504 | 0.13504 | 0.13504 | 0.0 | 0.56 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.00 Modify | 0.0014796 | 0.0014796 | 0.0014796 | 0.0 | 0.01 Other | | 0.3638 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146632 ave 146632 max 146632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146632 Ave neighs/atom = 1264.07 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 : 945961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945961 -3.0435959 -3.0435959 -5.9463788 0.77300297 -0.080020782 -18.532118 -3.0435959 0 946000 -3.0437452 -3.0437452 1.8077584 1.9444935 2.6428065 0.83597527 -3.0437452 0 946100 -3.0437589 -3.0437589 -0.39355565 0.24098916 -0.61716157 -0.80449452 -3.0437589 0 946200 -3.043761 -3.043761 0.048665575 0.12338066 -0.1596635 0.18227957 -3.043761 0 946300 -3.0437611 -3.0437611 -0.0047765571 0.040309436 -0.016741867 -0.03789724 -3.0437611 0 946400 -3.0437611 -3.0437611 0.0006967319 0.0095209342 0.0073397173 -0.014770456 -3.0437611 0 946500 -3.0437611 -3.0437611 0.0015880375 0.00090423604 0.00097403941 0.0028858369 -3.0437611 0 946600 -3.0437611 -3.0437611 -0.00037211624 -0.00061922126 -0.0005816232 8.449573e-05 -3.0437611 0 946668 -3.0437611 -3.0437611 -3.2036325e-07 -7.9480135e-06 6.8754938e-06 1.1142989e-07 -3.0437611 0 Loop time of 13.048 on 1 procs for 707 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 = -3.04359585965 -3.04376110928 -3.04376110928 Force two-norm initial, final = 0.0262907 9.78171e-08 Force max component initial, final = 0.0254489 2.6536e-08 Final line search alpha, max atom move = 0.5 1.3268e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.766 | 12.766 | 12.766 | 0.0 | 97.84 Neigh | 0.01007 | 0.01007 | 0.01007 | 0.0 | 0.08 Comm | 0.073447 | 0.073447 | 0.073447 | 0.0 | 0.56 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.01 Other | | 0.1976 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146705 ave 146705 max 146705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146705 Ave neighs/atom = 1264.7 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 : 946668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946668 -3.045499 -3.045499 -6.7240033 0.4878225 0.0010598565 -20.660892 -3.045499 0 946700 -3.0456816 -3.0456816 -1.8136295 -1.1401792 -4.1070403 -0.1936691 -3.0456816 0 946800 -3.0457057 -3.0457057 -0.034582363 0.28094774 0.23528652 -0.61998135 -3.0457057 0 946900 -3.0457086 -3.0457086 -0.087824901 -0.085476898 -0.033723323 -0.14427448 -3.0457086 0 947000 -3.0457087 -3.0457087 -0.044227885 -0.056047593 -0.0052408765 -0.071395187 -3.0457087 0 947100 -3.0457088 -3.0457088 0.015978409 0.017804044 0.025484678 0.0046465062 -3.0457088 0 947200 -3.0457088 -3.0457088 0.0033337325 0.0057608609 0.016779291 -0.012538955 -3.0457088 0 947300 -3.0457088 -3.0457088 -0.00043613346 -0.0001485672 0.00065004644 -0.0018098796 -3.0457088 0 947400 -3.0457088 -3.0457088 -0.00022316554 0.00026433137 -0.00037144488 -0.00056238312 -3.0457088 0 947500 -3.0457088 -3.0457088 -7.5194624e-05 -1.928884e-06 -0.00015586417 -6.7790816e-05 -3.0457088 0 947600 -3.0457088 -3.0457088 -2.6821004e-06 -1.0488144e-06 -4.7700323e-06 -2.2274545e-06 -3.0457088 0 947700 -3.0457088 -3.0457088 -1.1348036e-08 1.5583108e-09 -1.1910803e-08 -2.3691614e-08 -3.0457088 0 947723 -3.0457088 -3.0457088 -1.0979852e-09 -3.2908871e-09 3.343547e-10 -3.3742304e-10 -3.0457088 0 Loop time of 19.8762 on 1 procs for 1055 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 = -3.04549895025 -3.04570878771 -3.04570878771 Force two-norm initial, final = 0.0293002 1.80733e-11 Force max component initial, final = 0.028358 4.71131e-12 Final line search alpha, max atom move = 0.5 2.35565e-12 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.447 | 19.447 | 19.447 | 0.0 | 97.84 Neigh | 0.015105 | 0.015105 | 0.015105 | 0.0 | 0.08 Comm | 0.11147 | 0.11147 | 0.11147 | 0.0 | 0.56 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.01 Other | | 0.3011 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146848 ave 146848 max 146848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146848 Ave neighs/atom = 1265.93 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 : 947723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947723 -3.0476451 -3.0476451 -7.3933577 0.053242611 0.15845129 -22.391767 -3.0476451 0 947800 -3.0478894 -3.0478894 -0.21595965 -0.6075179 -0.15987285 0.11951181 -3.0478894 0 947900 -3.0478957 -3.0478957 0.037971791 -0.067872286 -0.048289171 0.23007683 -3.0478957 0 948000 -3.0478969 -3.0478969 -0.2766592 -0.26434322 -0.24559487 -0.32003949 -3.0478969 0 948100 -3.047897 -3.047897 0.032565721 0.025606626 0.055735233 0.016355303 -3.047897 0 948200 -3.047897 -3.047897 -0.014089126 -0.0095374114 -0.016522084 -0.016207881 -3.047897 0 948300 -3.047897 -3.047897 0.00044562152 0.00051010625 0.00089696525 -7.0206937e-05 -3.047897 0 948324 -3.047897 -3.047897 -0.00020665474 0.00017775103 0.00044711318 -0.0012448284 -3.047897 0 Loop time of 11.2 on 1 procs for 601 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04764510296 -3.04789696494 -3.04789696494 Force two-norm initial, final = 0.0317558 1.85184e-06 Force max component initial, final = 0.0307168 1.70771e-06 Final line search alpha, max atom move = 1 1.70771e-06 Iterations, force evaluations = 601 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.951 | 10.951 | 10.951 | 0.0 | 97.78 Neigh | 0.015746 | 0.015746 | 0.015746 | 0.0 | 0.14 Comm | 0.06347 | 0.06347 | 0.06347 | 0.0 | 0.57 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 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: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147024 ave 147024 max 147024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147024 Ave neighs/atom = 1267.45 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 : 948324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948324 -3.0499842 -3.0499842 -7.8576072 -0.58879711 0.42933537 -23.41336 -3.0499842 0 948400 -3.0502592 -3.0502592 -1.0621088 -0.23253634 -2.1950415 -0.75874855 -3.0502592 0 948500 -3.0502655 -3.0502655 0.012307038 0.068506212 0.04925956 -0.080844658 -3.0502655 0 948600 -3.0502656 -3.0502656 0.032440021 0.026092634 0.047546285 0.023681144 -3.0502656 0 948700 -3.0502657 -3.0502657 0.027730972 0.018375066 0.020324981 0.044492868 -3.0502657 0 948800 -3.0502657 -3.0502657 -0.001118372 -0.0014576055 -0.0023766377 0.00047912719 -3.0502657 0 948900 -3.0502657 -3.0502657 -2.3654419e-06 2.4264837e-06 -1.8398106e-05 8.8752969e-06 -3.0502657 0 949000 -3.0502657 -3.0502657 4.2841466e-06 9.9554137e-06 -5.9689244e-07 3.4939186e-06 -3.0502657 0 949028 -3.0502657 -3.0502657 -4.4319211e-08 -1.0371361e-07 1.8261585e-08 -4.7505612e-08 -3.0502657 0 Loop time of 13.0834 on 1 procs for 704 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 = -3.04998419028 -3.05026567524 -3.05026567524 Force two-norm initial, final = 0.0332319 2.69764e-10 Force max component initial, final = 0.0320992 1.42086e-10 Final line search alpha, max atom move = 0.5 7.10432e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.776 | 12.776 | 12.776 | 0.0 | 97.65 Neigh | 0.034355 | 0.034355 | 0.034355 | 0.0 | 0.26 Comm | 0.074304 | 0.074304 | 0.074304 | 0.0 | 0.57 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.01 Other | | 0.1976 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147161 ave 147161 max 147161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147161 Ave neighs/atom = 1268.63 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 : 949028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949028 -3.0524106 -3.0524106 -7.9727019 -1.4722227 0.87045606 -23.316339 -3.0524106 0 949100 -3.0526827 -3.0526827 -0.22128378 -1.6126449 0.67801762 0.27077594 -3.0526827 0 949200 -3.0526932 -3.0526932 -0.038286023 0.20499 -0.14907639 -0.17077169 -3.0526932 0 949300 -3.0526946 -3.0526946 -0.0096915476 0.21393839 -0.11771991 -0.12529312 -3.0526946 0 949400 -3.0526951 -3.0526951 -0.066134217 -0.20010594 0.002135153 -0.00043185993 -3.0526951 0 949500 -3.0526951 -3.0526951 -0.00098492619 0.00085949844 -0.00022784961 -0.0035864274 -3.0526951 0 949600 -3.0526951 -3.0526951 -0.0010183902 -0.00079993776 -0.0010805905 -0.0011746422 -3.0526951 0 949700 -3.0526951 -3.0526951 -7.1550973e-05 -0.00012084673 -0.00012138412 2.7577929e-05 -3.0526951 0 949734 -3.0526951 -3.0526951 1.2672853e-07 1.9664225e-07 6.981719e-08 1.1372616e-07 -3.0526951 0 Loop time of 13.1323 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 = -3.05241061157 -3.05269510098 -3.05269510098 Force two-norm initial, final = 0.0331786 9.03135e-09 Force max component initial, final = 0.0319467 2.36174e-09 Final line search alpha, max atom move = 0.5 1.18087e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.847 | 12.847 | 12.847 | 0.0 | 97.83 Neigh | 0.012766 | 0.012766 | 0.012766 | 0.0 | 0.10 Comm | 0.073229 | 0.073229 | 0.073229 | 0.0 | 0.56 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.01 Other | | 0.1978 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147185 ave 147185 max 147185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147185 Ave neighs/atom = 1268.84 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 : 949734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949734 -3.0547403 -3.0547403 -7.522375 -2.5438432 1.5455248 -21.568807 -3.0547403 0 949800 -3.0549829 -3.0549829 0.37234262 0.52269121 0.64777061 -0.053433946 -3.0549829 0 949900 -3.0549875 -3.0549875 -0.002821967 -0.076825117 0.11719509 -0.048835873 -3.0549875 0 950000 -3.0549876 -3.0549876 -0.10371988 -0.12223551 -0.040718891 -0.14820524 -3.0549876 0 950100 -3.0549876 -3.0549876 -0.00046337345 0.0013371025 0.0048044919 -0.0075317148 -3.0549876 0 950200 -3.0549876 -3.0549876 -0.0024403591 -0.001201331 -0.0024166553 -0.003703091 -3.0549876 0 950300 -3.0549876 -3.0549876 -4.8270025e-05 -8.117835e-05 -8.4476675e-05 2.084495e-05 -3.0549876 0 950400 -3.0549876 -3.0549876 3.9752471e-06 2.5868381e-07 -4.4164663e-06 1.6083524e-05 -3.0549876 0 950444 -3.0549876 -3.0549876 -9.2097174e-08 -5.9953907e-08 -2.3712112e-07 2.0783508e-08 -3.0549876 0 Loop time of 13.3614 on 1 procs for 710 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 = -3.05474029488 -3.05498764616 -3.05498764616 Force two-norm initial, final = 0.0309052 6.98412e-09 Force max component initial, final = 0.0295349 1.43431e-09 Final line search alpha, max atom move = 0.5 7.17157e-10 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.063 | 13.063 | 13.063 | 0.0 | 97.77 Neigh | 0.021378 | 0.021378 | 0.021378 | 0.0 | 0.16 Comm | 0.075095 | 0.075095 | 0.075095 | 0.0 | 0.56 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.01 Other | | 0.201 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 950444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950444 -3.0567119 -3.0567119 -6.3003459 -3.7057116 2.4808976 -17.676224 -3.0567119 0 950500 -3.0568661 -3.0568661 -0.17195824 -1.4670898 1.3998684 -0.44865327 -3.0568661 0 950600 -3.0568799 -3.0568799 -0.047446445 0.0032921745 0.19408145 -0.33971296 -3.0568799 0 950700 -3.0568814 -3.0568814 -0.041968631 -0.28444302 0.017864502 0.14067263 -3.0568814 0 950800 -3.0568817 -3.0568817 0.038275799 0.074333706 -0.1526974 0.19319109 -3.0568817 0 950900 -3.0568817 -3.0568817 -0.038840713 -0.036989202 -0.043092253 -0.036440685 -3.0568817 0 951000 -3.0568817 -3.0568817 -0.00032310293 -0.0003186494 -0.00027515906 -0.00037550032 -3.0568817 0 951100 -3.0568817 -3.0568817 -0.00031904626 -0.00029122554 -0.00027836566 -0.0003875476 -3.0568817 0 951148 -3.0568817 -3.0568817 -1.8143207e-05 -3.6071374e-06 -8.7169914e-06 -4.2105491e-05 -3.0568817 0 Loop time of 13.1586 on 1 procs for 704 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 = -3.05671185574 -3.05688171678 -3.05688171678 Force two-norm initial, final = 0.025868 7.24526e-08 Force max component initial, final = 0.0241919 5.7632e-08 Final line search alpha, max atom move = 0.5 2.8816e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.871 | 12.871 | 12.871 | 0.0 | 97.82 Neigh | 0.013597 | 0.013597 | 0.013597 | 0.0 | 0.10 Comm | 0.074116 | 0.074116 | 0.074116 | 0.0 | 0.56 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.01 Other | | 0.1987 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147310 ave 147310 max 147310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147310 Ave neighs/atom = 1269.91 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 : 951148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951148 -3.0580438 -3.0580438 -4.2247374 -4.6764955 3.6053816 -11.603098 -3.0580438 0 951200 -3.0581203 -3.0581203 0.1906964 -0.2091507 0.26226326 0.51897664 -3.0581203 0 951300 -3.0581232 -3.0581232 0.090696049 0.046881635 0.127377 0.097829508 -3.0581232 0 951400 -3.0581234 -3.0581234 0.031846099 0.085711937 0.01863008 -0.008803719 -3.0581234 0 951500 -3.0581235 -3.0581235 0.0047142773 0.0022278238 0.013989648 -0.0020746402 -3.0581235 0 951600 -3.0581236 -3.0581236 -0.00055972607 -0.001623083 0.0019872876 -0.0020433828 -3.0581236 0 951700 -3.0581236 -3.0581236 -0.00024877184 -0.00033995399 -0.00013201368 -0.00027434786 -3.0581236 0 951800 -3.0581236 -3.0581236 -5.3874857e-06 -9.4594115e-06 -3.0088638e-06 -3.6941818e-06 -3.0581236 0 951854 -3.0581236 -3.0581236 -1.4972278e-09 1.8874852e-07 -2.1439026e-07 2.1150062e-08 -3.0581236 0 Loop time of 13.0482 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 = -3.05804383016 -3.05812355766 -3.05812355766 Force two-norm initial, final = 0.0184308 1.81991e-09 Force max component initial, final = 0.0158735 4.1503e-10 Final line search alpha, max atom move = 0.5 2.07515e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.767 | 12.767 | 12.767 | 0.0 | 97.85 Neigh | 0.009419 | 0.009419 | 0.009419 | 0.0 | 0.07 Comm | 0.073456 | 0.073456 | 0.073456 | 0.0 | 0.56 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.01 Other | | 0.1972 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147198 ave 147198 max 147198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147198 Ave neighs/atom = 1268.95 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 : 951854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951854 -3.0585606 -3.0585606 -1.5926686 -5.2607489 4.710273 -4.2275299 -3.0585606 0 951900 -3.0585792 -3.0585792 -0.6731011 -0.51369202 -0.51004566 -0.99556562 -3.0585792 0 952000 -3.0585806 -3.0585806 -0.06787523 -0.012640818 -0.04732561 -0.14365926 -3.0585806 0 952100 -3.0585809 -3.0585809 -0.071159186 -0.0036192509 -0.022684677 -0.18717363 -3.0585809 0 952200 -3.058581 -3.058581 -0.01693356 0.015626974 0.057844494 -0.12427215 -3.058581 0 952300 -3.058581 -3.058581 0.00312931 0.0041437125 0.0053221558 -7.7938302e-05 -3.058581 0 952400 -3.058581 -3.058581 -0.0008483604 0.0034240451 -0.0014637016 -0.0045054247 -3.058581 0 952500 -3.058581 -3.058581 -0.0035294223 -0.002630559 -0.0039314519 -0.0040262559 -3.058581 0 952600 -3.058581 -3.058581 -3.7145672e-06 -0.00014993563 -5.3422781e-05 0.00019221471 -3.058581 0 952700 -3.058581 -3.058581 -9.6595065e-06 5.8875145e-05 3.8219538e-05 -0.0001260732 -3.058581 0 952778 -3.058581 -3.058581 -0.00024490305 -0.00049841253 -0.0002793378 4.304116e-05 -3.058581 0 Loop time of 17.4401 on 1 procs for 924 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05856057855 -3.05858099916 -3.05858099916 Force two-norm initial, final = 0.0115036 7.8969e-07 Force max component initial, final = 0.007195 6.81734e-07 Final line search alpha, max atom move = 1 6.81734e-07 Iterations, force evaluations = 924 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.08 | 17.08 | 17.08 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096315 | 0.096315 | 0.096315 | 0.0 | 0.55 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.01 Other | | 0.2622 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147322 ave 147322 max 147322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147322 Ave neighs/atom = 1270.02 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 : 952778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952778 -3.0583017 -3.0583017 0.97418499 -5.3606561 5.4666074 2.8166037 -3.0583017 0 952800 -3.0583113 -3.0583113 0.57746782 0.77486594 0.20695237 0.75058515 -3.0583113 0 952900 -3.0583132 -3.0583132 0.029669608 0.12675696 -0.063632168 0.025884036 -3.0583132 0 953000 -3.0583134 -3.0583134 0.059693129 0.15565914 -0.040346365 0.063766615 -3.0583134 0 953100 -3.0583135 -3.0583135 -0.047759136 -0.064562326 -0.042221293 -0.036493791 -3.0583135 0 953200 -3.0583136 -3.0583136 0.0079143008 0.027785089 -0.013086746 0.0090445592 -3.0583136 0 953300 -3.0583136 -3.0583136 -0.0005210766 -0.00101069 6.1546318e-05 -0.00061408615 -3.0583136 0 953400 -3.0583136 -3.0583136 0.00016854389 0.00029252497 4.2739772e-05 0.00017036694 -3.0583136 0 953484 -3.0583136 -3.0583136 3.1482714e-09 1.261582e-07 -2.6037129e-08 -9.0676253e-08 -3.0583136 0 Loop time of 13.1331 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 = -3.05830174251 -3.05831358663 -3.05831358663 Force two-norm initial, final = 0.0113035 4.46417e-09 Force max component initial, final = 0.00747583 9.40163e-10 Final line search alpha, max atom move = 0.5 4.70081e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.863 | 12.863 | 12.863 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072645 | 0.072645 | 0.072645 | 0.0 | 0.55 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.01 Other | | 0.1966 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147290 ave 147290 max 147290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147290 Ave neighs/atom = 1269.74 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 : 953484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953484 -3.0574967 -3.0574967 2.9154017 -5.0194147 5.6891896 8.0764301 -3.0574967 0 953500 -3.0575264 -3.0575264 1.2401074 1.5403971 0.53474888 1.645176 -3.0575264 0 953600 -3.0575306 -3.0575306 -0.079539234 -0.16493089 -0.081258513 0.0075717056 -3.0575306 0 953700 -3.0575307 -3.0575307 0.0014704995 -0.026086222 -0.026315718 0.056813439 -3.0575307 0 953800 -3.0575307 -3.0575307 0.0045563745 -0.00083543098 0.0042505443 0.01025401 -3.0575307 0 953900 -3.0575307 -3.0575307 8.4184252e-05 -0.00019107908 0.00014138039 0.00030225145 -3.0575307 0 954000 -3.0575307 -3.0575307 1.835801e-05 1.7626218e-05 1.6819668e-05 2.0628143e-05 -3.0575307 0 954100 -3.0575307 -3.0575307 4.0759109e-08 1.0546872e-07 1.2668814e-07 -1.0987954e-07 -3.0575307 0 954198 -3.0575307 -3.0575307 -6.0592271e-11 2.2495229e-09 -2.0521218e-09 -3.7917792e-10 -3.0575307 0 Loop time of 13.1793 on 1 procs for 714 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 = -3.05749670028 -3.05753068911 -3.05753068911 Force two-norm initial, final = 0.015506 2.60532e-11 Force max component initial, final = 0.0110455 5.64877e-12 Final line search alpha, max atom move = 0.5 2.82439e-12 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.906 | 12.906 | 12.906 | 0.0 | 97.93 Neigh | 0.0090704 | 0.0090704 | 0.0090704 | 0.0 | 0.07 Comm | 0.070621 | 0.070621 | 0.070621 | 0.0 | 0.54 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.01 Other | | 0.1926 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145946 ave 145946 max 145946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145946 Ave neighs/atom = 1258.16 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 : 954198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954198 -3.0564297 -3.0564297 3.9761663 -4.3792884 5.4082998 10.899488 -3.0564297 0 954200 -3.0564342 -3.0564342 0.097690597 1.6484057 0.3478581 -1.703192 -3.0564342 0 954300 -3.0564846 -3.0564846 -0.41445365 -0.49406745 -0.89755908 0.14826557 -3.0564846 0 954400 -3.0564848 -3.0564848 -0.0089843944 -0.012339286 0.007619281 -0.022233178 -3.0564848 0 954500 -3.0564849 -3.0564849 -0.0030053947 -0.003080233 -0.0034195181 -0.002516433 -3.0564849 0 954551 -3.0564849 -3.0564849 -3.2122287e-05 1.2116065e-05 -0.00012049228 1.2009354e-05 -3.0564849 0 Loop time of 6.50176 on 1 procs for 353 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 = -3.0564297361 -3.0564848553 -3.0564848553 Force two-norm initial, final = 0.0181932 5.54631e-07 Force max component initial, final = 0.0149088 1.64829e-07 Final line search alpha, max atom move = 0.5 8.24144e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3554 | 6.3554 | 6.3554 | 0.0 | 97.75 Neigh | 0.010263 | 0.010263 | 0.010263 | 0.0 | 0.16 Comm | 0.03685 | 0.03685 | 0.03685 | 0.0 | 0.57 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.01 Other | | 0.09863 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147370 ave 147370 max 147370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147370 Ave neighs/atom = 1270.43 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 : 954551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954551 -3.0553286 -3.0553286 4.2166333 -3.6334172 4.7484606 11.534856 -3.0553286 0 954600 -3.0553854 -3.0553854 -0.12411533 -0.10643033 0.40110746 -0.66702314 -3.0553854 0 954700 -3.0553883 -3.0553883 -0.41892857 -0.33363975 -0.48911454 -0.43403141 -3.0553883 0 954800 -3.0553885 -3.0553885 -0.039093877 -0.013603519 -0.11929236 0.015614251 -3.0553885 0 954900 -3.0553885 -3.0553885 -0.019138734 -0.040058208 -0.014333085 -0.0030249082 -3.0553885 0 955000 -3.0553885 -3.0553885 0.002427263 -0.025404689 0.026768393 0.005918085 -3.0553885 0 955100 -3.0553885 -3.0553885 -6.1227154e-05 -6.2798884e-05 2.9447713e-05 -0.00015033029 -3.0553885 0 955200 -3.0553885 -3.0553885 -2.1902535e-05 -1.3213678e-05 -2.908808e-05 -2.3405846e-05 -3.0553885 0 955300 -3.0553885 -3.0553885 -1.9879658e-06 -3.2963251e-06 4.8468544e-07 -3.1522578e-06 -3.0553885 0 955382 -3.0553885 -3.0553885 -7.6831943e-08 -4.0740731e-07 -2.8351021e-08 2.052625e-07 -3.0553885 0 Loop time of 15.5077 on 1 procs for 831 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 = -3.05532860113 -3.05538854385 -3.05538854385 Force two-norm initial, final = 0.0183268 6.36003e-10 Force max component initial, final = 0.0157814 5.5761e-10 Final line search alpha, max atom move = 1 5.5761e-10 Iterations, force evaluations = 831 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.175 | 15.175 | 15.175 | 0.0 | 97.86 Neigh | 0.0092249 | 0.0092249 | 0.0092249 | 0.0 | 0.06 Comm | 0.087241 | 0.087241 | 0.087241 | 0.0 | 0.56 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.01 Other | | 0.2349 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147466 ave 147466 max 147466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147466 Ave neighs/atom = 1271.26 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 : 955382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955382 -3.0543369 -3.0543369 3.878753 -2.8667589 3.9086376 10.59438 -3.0543369 0 955400 -3.0543815 -3.0543815 -0.043546175 0.55946541 -0.33470082 -0.35540312 -3.0543815 0 955500 -3.0543864 -3.0543864 -0.32143351 -0.34098292 -0.32690093 -0.29641668 -3.0543864 0 955600 -3.0543872 -3.0543872 0.052712911 0.13096859 0.10198393 -0.074813785 -3.0543872 0 955700 -3.0543873 -3.0543873 0.014516284 -0.015544092 -0.0065147815 0.065607726 -3.0543873 0 955800 -3.0543873 -3.0543873 0.033548324 -0.0071990251 0.047597095 0.060246903 -3.0543873 0 955900 -3.0543873 -3.0543873 -0.0040042501 -0.0042784292 -0.0047389458 -0.0029953754 -3.0543873 0 956000 -3.0543873 -3.0543873 5.5251053e-05 -4.8231359e-05 0.00019826641 1.5718111e-05 -3.0543873 0 956086 -3.0543873 -3.0543873 1.2954737e-05 0.00016660269 -0.00011618684 -1.1551641e-05 -3.0543873 0 Loop time of 13.1028 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05433692358 -3.05438728236 -3.05438728236 Force two-norm initial, final = 0.0164581 3.82018e-07 Force max component initial, final = 0.0144982 2.28068e-07 Final line search alpha, max atom move = 0.5 1.14034e-07 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.82 | 12.82 | 12.82 | 0.0 | 97.84 Neigh | 0.0091822 | 0.0091822 | 0.0091822 | 0.0 | 0.07 Comm | 0.074 | 0.074 | 0.074 | 0.0 | 0.56 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.01 Other | | 0.1985 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147526 ave 147526 max 147526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147526 Ave neighs/atom = 1271.78 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 : 956086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956086 -3.0535345 -3.0535345 3.1674594 -2.1470181 2.9683487 8.6810475 -3.0535345 0 956100 -3.0535644 -3.0535644 0.59671291 0.53435598 2.7195205 -1.4637377 -3.0535644 0 956200 -3.0535687 -3.0535687 0.0096062301 0.025828192 -0.0065516962 0.0095421942 -3.0535687 0 956300 -3.0535687 -3.0535687 0.0047627721 0.035847651 -0.032235738 0.010676404 -3.0535687 0 956400 -3.0535687 -3.0535687 0.0021512626 0.0043574628 0.0033617667 -0.0012654416 -3.0535687 0 956500 -3.0535687 -3.0535687 -0.0006283449 -0.00039631364 -0.0007665355 -0.00072218557 -3.0535687 0 956542 -3.0535687 -3.0535687 -0.00011295978 -0.00011203617 -6.2780241e-05 -0.00016406293 -3.0535687 0 Loop time of 8.4656 on 1 procs for 456 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05353449503 -3.0535687116 -3.0535687116 Force two-norm initial, final = 0.0133245 3.29486e-07 Force max component initial, final = 0.0118826 2.24562e-07 Final line search alpha, max atom move = 1 2.24562e-07 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2792 | 8.2792 | 8.2792 | 0.0 | 97.80 Neigh | 0.0091989 | 0.0091989 | 0.0091989 | 0.0 | 0.11 Comm | 0.047562 | 0.047562 | 0.047562 | 0.0 | 0.56 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.01 Other | | 0.1289 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147530 ave 147530 max 147530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147530 Ave neighs/atom = 1271.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956542 -3.0529628 -3.0529628 2.2797215 -1.4389482 2.0371625 6.2409501 -3.0529628 0 956600 -3.0529809 -3.0529809 -0.22445814 -0.61839317 -0.051866003 -0.0031152535 -3.0529809 0 956700 -3.0529811 -3.0529811 0.0060269626 0.040638468 0.014583612 -0.037141193 -3.0529811 0 956800 -3.0529811 -3.0529811 -0.010349604 -0.011631147 -0.011069874 -0.0083477901 -3.0529811 0 956900 -3.0529811 -3.0529811 1.7307352e-05 -7.4887981e-05 -4.8947728e-05 0.00017575776 -3.0529811 0 956909 -3.0529811 -3.0529811 5.2924844e-05 -0.00023301794 -0.00012189584 0.00051368831 -3.0529811 0 Loop time of 6.85169 on 1 procs for 367 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05296283465 -3.05298110214 -3.05298110214 Force two-norm initial, final = 0.00951596 8.85034e-07 Force max component initial, final = 0.0085442 7.03254e-07 Final line search alpha, max atom move = 0.5 3.51627e-07 Iterations, force evaluations = 367 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7051 | 6.7051 | 6.7051 | 0.0 | 97.86 Neigh | 0.0044141 | 0.0044141 | 0.0044141 | 0.0 | 0.06 Comm | 0.038194 | 0.038194 | 0.038194 | 0.0 | 0.56 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.01 Other | | 0.1034 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147550 ave 147550 max 147550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147550 Ave neighs/atom = 1271.98 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 : 956909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956909 -3.0526422 -3.0526422 1.2821876 -0.77816136 1.120419 3.504305 -3.0526422 0 957000 -3.0526485 -3.0526485 0.15900404 0.19246891 0.046234419 0.23830878 -3.0526485 0 957100 -3.0526487 -3.0526487 -0.11034902 -0.083388757 -0.16716849 -0.080489812 -3.0526487 0 957200 -3.0526488 -3.0526488 0.025159923 0.073446252 0.010047402 -0.0080138841 -3.0526488 0 957300 -3.0526488 -3.0526488 0.070401091 0.074182614 0.060725709 0.076294949 -3.0526488 0 957400 -3.0526488 -3.0526488 -0.00034255893 -0.0048491634 -0.0058610656 0.0096825522 -3.0526488 0 957500 -3.0526488 -3.0526488 -0.0013513965 -0.0029427002 -0.0022399563 0.0011284669 -3.0526488 0 957600 -3.0526488 -3.0526488 -6.5384611e-05 -5.7871893e-05 -6.3358518e-05 -7.4923424e-05 -3.0526488 0 957613 -3.0526488 -3.0526488 7.9543177e-06 4.8832842e-06 4.9835872e-06 1.3996082e-05 -3.0526488 0 Loop time of 13.1372 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05264218576 -3.05264881554 -3.05264881554 Force two-norm initial, final = 0.00534992 3.85856e-08 Force max component initial, final = 0.00479826 1.91639e-08 Final line search alpha, max atom move = 0.5 9.58195e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.863 | 12.863 | 12.863 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073551 | 0.073551 | 0.073551 | 0.0 | 0.56 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.01 Other | | 0.1996 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147690 ave 147690 max 147690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147690 Ave neighs/atom = 1273.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957613 -3.0525808 -3.0525808 0.26026088 -0.15259806 0.22589807 0.70748264 -3.0525808 0 957700 -3.0525822 -3.0525822 -0.036252584 -0.050327894 -0.0031435009 -0.055286356 -3.0525822 0 957800 -3.0525822 -3.0525822 0.010169893 0.012063241 0.0017499737 0.016696465 -3.0525822 0 957900 -3.0525822 -3.0525822 -0.0027472749 -0.0046022615 -0.0016312736 -0.0020082898 -3.0525822 0 957972 -3.0525822 -3.0525822 -0.00021748604 -0.0002576664 -0.00022541844 -0.00016937327 -3.0525822 0 Loop time of 6.68402 on 1 procs for 359 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0525808324 -3.05258219374 -3.05258219374 Force two-norm initial, final = 0.0012266 6.201e-07 Force max component initial, final = 0.000968796 3.52844e-07 Final line search alpha, max atom move = 1 3.52844e-07 Iterations, force evaluations = 359 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5449 | 6.5449 | 6.5449 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03719 | 0.03719 | 0.03719 | 0.0 | 0.56 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.01 Other | | 0.1014 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147662 ave 147662 max 147662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147662 Ave neighs/atom = 1272.95 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 : 957972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957972 -3.0527801 -3.0527801 -0.72502592 0.47719625 -0.6251019 -2.0271721 -3.0527801 0 958000 -3.052783 -3.052783 -0.020638124 -0.020461505 -0.03396342 -0.0074894475 -3.052783 0 958100 -3.0527831 -3.0527831 0.0039942746 0.028549232 0.004939984 -0.021506392 -3.0527831 0 958200 -3.0527832 -3.0527832 9.6258723e-05 -1.9178593e-05 5.2827503e-05 0.00025512726 -3.0527832 0 958300 -3.0527832 -3.0527832 2.5951419e-05 4.0860897e-06 2.5549109e-05 4.8219058e-05 -3.0527832 0 958400 -3.0527832 -3.0527832 -4.5377535e-05 -4.9292021e-05 -7.4706521e-05 -1.2134064e-05 -3.0527832 0 958474 -3.0527832 -3.0527832 7.7197355e-06 1.12396e-05 7.6015182e-06 4.3180882e-06 -3.0527832 0 Loop time of 9.33255 on 1 procs for 502 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 = -3.05278011241 -3.05278315978 -3.05278315978 Force two-norm initial, final = 0.00312856 2.0322e-08 Force max component initial, final = 0.00277597 1.53904e-08 Final line search alpha, max atom move = 1 1.53904e-08 Iterations, force evaluations = 502 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.138 | 9.138 | 9.138 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052193 | 0.052193 | 0.052193 | 0.0 | 0.56 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147634 ave 147634 max 147634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147634 Ave neighs/atom = 1272.71 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 : 958474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958474 -3.0532347 -3.0532347 -1.6880467 1.0774345 -1.4776747 -4.6638999 -3.0532347 0 958500 -3.0532451 -3.0532451 -0.26189132 -0.1489781 -0.36572415 -0.2709717 -3.0532451 0 958600 -3.0532459 -3.0532459 -0.19745249 -0.17407007 -0.24826334 -0.17002405 -3.0532459 0 958700 -3.053246 -3.053246 -0.070414193 -0.094448691 -0.051205252 -0.065588636 -3.053246 0 958800 -3.053246 -3.053246 -0.02155188 -0.039818303 -0.012405724 -0.012431615 -3.053246 0 958900 -3.053246 -3.053246 0.00042298627 0.0018279718 0.00010764612 -0.00066665914 -3.053246 0 959000 -3.053246 -3.053246 -0.0022545492 0.0031346773 -0.0048191078 -0.0050792172 -3.053246 0 959100 -3.053246 -3.053246 -1.8418863e-05 -4.1926082e-06 -4.2115939e-05 -8.9480413e-06 -3.053246 0 959181 -3.053246 -3.053246 8.3230278e-10 -6.7419886e-09 6.3658365e-08 -5.4419468e-08 -3.053246 0 Loop time of 13.1508 on 1 procs for 707 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 = -3.05323471934 -3.05324603384 -3.05324603384 Force two-norm initial, final = 0.00710156 2.3566e-09 Force max component initial, final = 0.00638634 5.65485e-10 Final line search alpha, max atom move = 0.5 2.82743e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.879 | 12.879 | 12.879 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072707 | 0.072707 | 0.072707 | 0.0 | 0.55 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.01 Other | | 0.1985 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147582 ave 147582 max 147582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147582 Ave neighs/atom = 1272.26 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 : 959181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959181 -3.0539294 -3.0539294 -2.5536788 1.6678604 -2.3007736 -7.0281231 -3.0539294 0 959200 -3.0539505 -3.0539505 -0.098387925 -0.14372235 0.2470808 -0.39852222 -3.0539505 0 959300 -3.053954 -3.053954 -0.058418658 -0.11666279 -0.058663065 6.9876746e-05 -3.053954 0 959400 -3.0539541 -3.0539541 0.018365587 0.022689171 0.0061212933 0.026286297 -3.0539541 0 959500 -3.0539541 -3.0539541 -0.00067187193 0.0081980662 -0.0038161175 -0.0063975645 -3.0539541 0 959600 -3.0539541 -3.0539541 0.0016591744 0.0061457221 -0.0015445059 0.00037630712 -3.0539541 0 959700 -3.0539541 -3.0539541 0.00075952668 0.00025756896 0.00027658644 0.0017444246 -3.0539541 0 959800 -3.0539541 -3.0539541 4.0184025e-06 1.5979587e-06 7.8437977e-06 2.613451e-06 -3.0539541 0 959887 -3.0539541 -3.0539541 1.8208433e-10 9.9610451e-09 -7.1036097e-09 -2.3111824e-09 -3.0539541 0 Loop time of 13.364 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 = -3.05392943493 -3.05395411321 -3.05395411321 Force two-norm initial, final = 0.0107246 6.23952e-10 Force max component initial, final = 0.00962265 1.5151e-10 Final line search alpha, max atom move = 0.5 7.57551e-11 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 | 97.88 Neigh | 0.004199 | 0.004199 | 0.004199 | 0.0 | 0.03 Comm | 0.075245 | 0.075245 | 0.075245 | 0.0 | 0.56 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.01 Other | | 0.2023 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147594 ave 147594 max 147594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147594 Ave neighs/atom = 1272.36 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959887 -3.0548329 -3.0548329 -3.2479955 2.31028 -3.1037885 -8.9504781 -3.0548329 0 959900 -3.0548657 -3.0548657 -0.65833084 -0.54166989 -1.2222588 -0.21106384 -3.0548657 0 960000 -3.0548719 -3.0548719 0.069022762 0.21504397 0.36929401 -0.37726969 -3.0548719 0 960100 -3.0548729 -3.0548729 0.1115854 0.13596857 0.13604599 0.062741645 -3.0548729 0 960200 -3.054873 -3.054873 0.014225404 0.030414357 -0.030795196 0.04305705 -3.054873 0 960300 -3.054873 -3.054873 -0.005008698 -0.0097824711 -0.0042503636 -0.0009932591 -3.054873 0 960400 -3.054873 -3.054873 0.0034796709 0.016924302 0.0050078371 -0.011493126 -3.054873 0 960500 -3.054873 -3.054873 0.0059341639 0.0050899747 -0.00056969465 0.013282212 -3.054873 0 960600 -3.054873 -3.054873 0.0033360104 0.0047263451 0.0059451306 -0.00066344454 -3.054873 0 960700 -3.054873 -3.054873 0.00036277212 0.00016966934 -5.0913064e-06 0.00092373834 -3.054873 0 960800 -3.054873 -3.054873 -0.00043321773 -0.00065851073 -0.00060820431 -3.2938159e-05 -3.054873 0 960900 -3.054873 -3.054873 -1.0298496e-05 4.1030042e-05 1.9499698e-05 -9.1425226e-05 -3.054873 0 961000 -3.054873 -3.054873 -1.9062801e-06 -9.2577315e-06 2.2243377e-05 -1.8704486e-05 -3.054873 0 961100 -3.054873 -3.054873 -8.3737846e-07 3.2556747e-07 -4.3484175e-06 1.5107147e-06 -3.054873 0 961200 -3.054873 -3.054873 5.2704032e-07 1.7140136e-07 1.3724255e-06 3.7294086e-08 -3.054873 0 961251 -3.054873 -3.054873 -4.1489593e-07 -7.5489147e-07 -1.806018e-07 -3.0919453e-07 -3.054873 0 Loop time of 25.5172 on 1 procs for 1364 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 = -3.05483285532 -3.05487304383 -3.05487304383 Force two-norm initial, final = 0.0137816 1.15266e-09 Force max component initial, final = 0.0122526 1.03309e-09 Final line search alpha, max atom move = 1 1.03309e-09 Iterations, force evaluations = 1364 2722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.979 | 24.979 | 24.979 | 0.0 | 97.89 Neigh | 0.0042028 | 0.0042028 | 0.0042028 | 0.0 | 0.02 Comm | 0.14335 | 0.14335 | 0.14335 | 0.0 | 0.56 Output | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.00 Modify | 0.0016372 | 0.0016372 | 0.0016372 | 0.0 | 0.01 Other | | 0.3882 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147662 ave 147662 max 147662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147662 Ave neighs/atom = 1272.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961251 -3.0558847 -3.0558847 -3.7192688 2.9465123 -3.8789772 -10.225341 -3.0558847 0 961300 -3.0559333 -3.0559333 0.86063611 0.5371504 1.5367292 0.50802874 -3.0559333 0 961400 -3.055937 -3.055937 0.27493721 0.16467782 0.53348571 0.12664809 -3.055937 0 961500 -3.0559375 -3.0559375 0.023281156 -0.015753078 0.085727101 -0.00013055414 -3.0559375 0 961600 -3.0559375 -3.0559375 0.0031913191 -0.014111405 0.04095897 -0.017273608 -3.0559375 0 961700 -3.0559375 -3.0559375 0.0073653693 0.0071712604 0.026136097 -0.01121125 -3.0559375 0 961800 -3.0559376 -3.0559376 0.014675714 0.010263338 0.024040537 0.0097232684 -3.0559376 0 961900 -3.0559376 -3.0559376 0.00014849331 -0.00019279587 0.00034556318 0.00029271263 -3.0559376 0 961962 -3.0559376 -3.0559376 -2.1091811e-06 -2.5992725e-06 -1.6611919e-06 -2.0670788e-06 -3.0559376 0 Loop time of 13.2417 on 1 procs for 711 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 = -3.05588466923 -3.05593755115 -3.05593755115 Force two-norm initial, final = 0.0159891 1.5952e-07 Force max component initial, final = 0.0139949 3.48374e-08 Final line search alpha, max atom move = 0.5 1.74187e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.955 | 12.955 | 12.955 | 0.0 | 97.84 Neigh | 0.0091193 | 0.0091193 | 0.0091193 | 0.0 | 0.07 Comm | 0.074821 | 0.074821 | 0.074821 | 0.0 | 0.57 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.01 Other | | 0.2014 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147630 ave 147630 max 147630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147630 Ave neighs/atom = 1272.67 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 : 961962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961962 -3.0569775 -3.0569775 -3.7933087 3.6186527 -4.5769542 -10.421624 -3.0569775 0 962000 -3.0570294 -3.0570294 -0.84099575 -1.6270374 -0.63285672 -0.26309316 -3.0570294 0 962100 -3.0570331 -3.0570331 -0.12669626 -0.11642348 0.2466267 -0.51029201 -3.0570331 0 962200 -3.0570333 -3.0570333 0.026167187 0.040024055 0.034791067 0.003686439 -3.0570333 0 962300 -3.0570333 -3.0570333 0.0029809558 0.00076669467 -0.007996777 0.01617295 -3.0570333 0 962400 -3.0570333 -3.0570333 0.0024938827 -0.0080691653 0.015874189 -0.00032337603 -3.0570333 0 962500 -3.0570333 -3.0570333 -0.0029908152 0.0074924964 -0.0086425394 -0.0078224026 -3.0570333 0 962600 -3.0570333 -3.0570333 -0.0033081265 -0.0042831751 -0.0020950508 -0.0035461536 -3.0570333 0 962668 -3.0570333 -3.0570333 -4.6790179e-07 -5.8137174e-07 -6.1772646e-06 5.354931e-06 -3.0570333 0 Loop time of 13.1339 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0569774532 -3.05703330926 -3.05703330926 Force two-norm initial, final = 0.0168289 1.66157e-07 Force max component initial, final = 0.0142601 3.66266e-08 Final line search alpha, max atom move = 0.5 1.83133e-08 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.845 | 12.845 | 12.845 | 0.0 | 97.80 Neigh | 0.014297 | 0.014297 | 0.014297 | 0.0 | 0.11 Comm | 0.074172 | 0.074172 | 0.074172 | 0.0 | 0.56 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.01 Other | | 0.1991 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147514 ave 147514 max 147514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147514 Ave neighs/atom = 1271.67 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 : 962668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962668 -3.0579374 -3.0579374 -3.2497494 4.3404219 -5.098362 -8.991308 -3.0579374 0 962700 -3.0579767 -3.0579767 0.4022572 0.75170061 0.42705663 0.028014342 -3.0579767 0 962800 -3.0579805 -3.0579805 -0.02809912 -0.083743316 0.11402285 -0.1145769 -3.0579805 0 962900 -3.0579808 -3.0579808 0.03254655 0.0071373825 0.0053749003 0.085127368 -3.0579808 0 963000 -3.0579808 -3.0579808 -0.012038172 0.033800305 -0.094912545 0.024997724 -3.0579808 0 963100 -3.0579809 -3.0579809 -0.0039827124 -0.0083453085 -0.0040509096 0.00044808093 -3.0579809 0 963200 -3.0579809 -3.0579809 -0.00098683923 -0.00013023919 -0.0015067402 -0.0013235383 -3.0579809 0 963300 -3.0579809 -3.0579809 -9.772993e-07 -4.2769005e-06 1.5944115e-06 -2.4940888e-07 -3.0579809 0 963374 -3.0579809 -3.0579809 -1.757982e-09 -1.2066179e-07 2.011248e-07 -8.5736954e-08 -3.0579809 0 Loop time of 13.1505 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 = -3.05793743454 -3.05798085982 -3.05798085982 Force two-norm initial, final = 0.0157365 3.3903e-09 Force max component initial, final = 0.0123001 8.48019e-10 Final line search alpha, max atom move = 0.5 4.2401e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.866 | 12.866 | 12.866 | 0.0 | 97.84 Neigh | 0.010268 | 0.010268 | 0.010268 | 0.0 | 0.08 Comm | 0.073912 | 0.073912 | 0.073912 | 0.0 | 0.56 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.01 Other | | 0.1992 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147402 ave 147402 max 147402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147402 Ave neighs/atom = 1270.71 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 : 963374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963374 -3.0585204 -3.0585204 -1.917319 4.9610649 -5.3374929 -5.3755292 -3.0585204 0 963400 -3.0585394 -3.0585394 0.20285659 0.19189333 0.20064576 0.21603069 -3.0585394 0 963500 -3.0585406 -3.0585406 0.024580641 0.011257478 0.011606678 0.050877766 -3.0585406 0 963600 -3.0585407 -3.0585407 0.0021204407 0.0055197515 0.0039422813 -0.0031007106 -3.0585407 0 963665 -3.0585407 -3.0585407 0.00021003022 0.00024231428 -0.00026396031 0.00065173668 -3.0585407 0 Loop time of 5.31315 on 1 procs for 291 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05852042582 -3.05854068761 -3.05854068761 Force two-norm initial, final = 0.0126072 1.4804e-06 Force max component initial, final = 0.00735224 8.91431e-07 Final line search alpha, max atom move = 1 8.91431e-07 Iterations, force evaluations = 291 581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1973 | 5.1973 | 5.1973 | 0.0 | 97.82 Neigh | 0.0041513 | 0.0041513 | 0.0041513 | 0.0 | 0.08 Comm | 0.030081 | 0.030081 | 0.030081 | 0.0 | 0.57 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Other | | 0.08119 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147270 ave 147270 max 147270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147270 Ave neighs/atom = 1269.57 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 : 963665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963665 -3.0584574 -3.0584574 0.32515101 5.4018078 -5.1567542 0.73039945 -3.0584574 0 963700 -3.0584665 -3.0584665 -0.22734441 -0.33382652 -0.14201345 -0.20619328 -3.0584665 0 963800 -3.0584674 -3.0584674 0.095016515 0.11507781 0.078993813 0.090977922 -3.0584674 0 963900 -3.0584677 -3.0584677 -0.10386501 -0.040650834 -0.1363626 -0.13458158 -3.0584677 0 964000 -3.0584678 -3.0584678 0.026677732 0.0062580036 0.033505139 0.040270051 -3.0584678 0 964100 -3.0584678 -3.0584678 -0.0045191331 -0.004983906 -0.0051204311 -0.0034530621 -3.0584678 0 964200 -3.0584678 -3.0584678 -0.0012049967 -0.0022065538 -0.0022843757 0.00087593942 -3.0584678 0 964300 -3.0584678 -3.0584678 -2.4204849e-07 -1.6576701e-05 -1.7639991e-05 3.3490546e-05 -3.0584678 0 964381 -3.0584678 -3.0584678 -1.7471063e-08 -1.7233315e-07 7.5191482e-08 4.4728481e-08 -3.0584678 0 Loop time of 13.5633 on 1 procs for 716 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05845742601 -3.05846780333 -3.05846780333 Force two-norm initial, final = 0.0103962 4.64135e-10 Force max component initial, final = 0.00738733 2.35628e-10 Final line search alpha, max atom move = 0.5 1.17814e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.282 | 13.282 | 13.282 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075656 | 0.075656 | 0.075656 | 0.0 | 0.56 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.01 Other | | 0.2045 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147246 ave 147246 max 147246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147246 Ave neighs/atom = 1269.36 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 : 964381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964381 -3.0575683 -3.0575683 3.2279921 5.4381472 -4.5133654 8.7591946 -3.0575683 0 964400 -3.0576106 -3.0576106 -0.21264835 -0.26718596 -0.12401944 -0.24673965 -3.0576106 0 964500 -3.0576154 -3.0576154 -0.052821871 -0.12153827 -0.059184193 0.02225685 -3.0576154 0 964600 -3.0576157 -3.0576157 -0.001676353 0.00024862973 0.00029138503 -0.0055690738 -3.0576157 0 964700 -3.0576157 -3.0576157 6.1022091e-05 0.00029221044 0.00023010862 -0.00033925279 -3.0576157 0 964734 -3.0576157 -3.0576157 -1.2241163e-05 -5.6494388e-05 -5.9936106e-05 7.9707005e-05 -3.0576157 0 Loop time of 6.48447 on 1 procs for 353 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 = -3.05756831792 -3.05761565669 -3.05761565669 Force two-norm initial, final = 0.0158911 3.30114e-07 Force max component initial, final = 0.011979 1.09001e-07 Final line search alpha, max atom move = 0.5 5.45004e-08 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3458 | 6.3458 | 6.3458 | 0.0 | 97.86 Neigh | 0.0041299 | 0.0041299 | 0.0041299 | 0.0 | 0.06 Comm | 0.036383 | 0.036383 | 0.036383 | 0.0 | 0.56 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.00 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.01 Other | | 0.09763 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147230 ave 147230 max 147230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147230 Ave neighs/atom = 1269.22 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964734 -3.0558841 -3.0558841 6.2254998 4.9431769 -3.5071966 17.240519 -3.0558841 0 964800 -3.05602 -3.05602 0.18763817 0.40583718 1.1687496 -1.0116723 -3.05602 0 964900 -3.056022 -3.056022 0.058676077 0.084396759 -0.0006019507 0.092233421 -3.056022 0 965000 -3.0560222 -3.0560222 0.0018379244 0.0010166234 0.0010554843 0.0034416655 -3.0560222 0 965093 -3.0560222 -3.0560222 1.4334419e-06 -1.6075563e-05 6.2265524e-07 1.9753234e-05 -3.0560222 0 Loop time of 6.68695 on 1 procs for 359 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 = -3.05588411103 -3.0560221521 -3.0560221521 Force two-norm initial, final = 0.0259419 2.32184e-07 Force max component initial, final = 0.0235822 6.91481e-08 Final line search alpha, max atom move = 0.5 3.45741e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.54 | 6.54 | 6.54 | 0.0 | 97.80 Neigh | 0.0085142 | 0.0085142 | 0.0085142 | 0.0 | 0.13 Comm | 0.037799 | 0.037799 | 0.037799 | 0.0 | 0.57 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.01 Other | | 0.1001 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 965093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965093 -3.0536495 -3.0536495 8.5336496 3.884842 -2.449572 24.165679 -3.0536495 0 965100 -3.0538169 -3.0538169 1.5480353 1.1329596 1.2674457 2.2437006 -3.0538169 0 965200 -3.0538936 -3.0538936 -0.47925836 -0.63485686 0.1121576 -0.91507583 -3.0538936 0 965300 -3.053894 -3.053894 0.0031336906 0.035948987 -0.018104002 -0.008443913 -3.053894 0 965400 -3.053894 -3.053894 0.0017058838 -0.00068300756 0.0019378616 0.0038627974 -3.053894 0 965448 -3.053894 -3.053894 -3.5383015e-06 -7.3841258e-06 4.5192774e-06 -7.750056e-06 -3.053894 0 Loop time of 6.57306 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05364950769 -3.05389398866 -3.05389398866 Force two-norm initial, final = 0.034941 5.45163e-07 Force max component initial, final = 0.033066 1.25795e-07 Final line search alpha, max atom move = 0.5 6.28974e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4191 | 6.4191 | 6.4191 | 0.0 | 97.66 Neigh | 0.01547 | 0.01547 | 0.01547 | 0.0 | 0.24 Comm | 0.038006 | 0.038006 | 0.038006 | 0.0 | 0.58 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.01 Other | | 0.09989 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147102 ave 147102 max 147102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147102 Ave neighs/atom = 1268.12 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965448 -3.051184 -3.051184 9.8193902 2.5890822 -1.5124514 28.38154 -3.051184 0 965500 -3.051485 -3.051485 -0.099701432 0.9795892 -0.13193872 -1.1467548 -3.051485 0 965600 -3.0515006 -3.0515006 0.23771723 0.40267669 0.38352521 -0.073050218 -3.0515006 0 965700 -3.0515019 -3.0515019 -0.075740779 -0.14153111 -0.034428794 -0.051262433 -3.0515019 0 965800 -3.0515022 -3.0515022 0.042238533 0.018316828 0.068124839 0.040273931 -3.0515022 0 965900 -3.0515023 -3.0515023 0.010961695 -0.015708597 0.018038481 0.030555199 -3.0515023 0 966000 -3.0515023 -3.0515023 0.012922009 0.019991837 0.0073115883 0.0114626 -3.0515023 0 966100 -3.0515023 -3.0515023 -0.00014111167 0.0006807886 -0.00081703084 -0.00028709275 -3.0515023 0 966169 -3.0515023 -3.0515023 2.614856e-09 1.7711868e-06 2.453816e-07 -2.0087238e-06 -3.0515023 0 Loop time of 13.3997 on 1 procs for 721 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05118403773 -3.05150226192 -3.05150226192 Force two-norm initial, final = 0.0405316 3.81838e-08 Force max component initial, final = 0.0388532 8.46388e-09 Final line search alpha, max atom move = 0.5 4.23194e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.105 | 13.105 | 13.105 | 0.0 | 97.80 Neigh | 0.013425 | 0.013425 | 0.013425 | 0.0 | 0.10 Comm | 0.075675 | 0.075675 | 0.075675 | 0.0 | 0.56 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.01 Other | | 0.2047 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146996 ave 146996 max 146996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146996 Ave neighs/atom = 1267.21 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 : 966169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966169 -3.0487428 -3.0487428 10.096389 1.3336732 -0.83782788 29.793322 -3.0487428 0 966200 -3.0490636 -3.0490636 -0.75157877 -2.4450021 -0.56733824 0.757604 -3.0490636 0 966300 -3.0490786 -3.0490786 0.57614903 1.2235214 0.31865189 0.18627378 -3.0490786 0 966400 -3.0490816 -3.0490816 -0.13261095 -0.18963958 -0.074146524 -0.13404674 -3.0490816 0 966500 -3.0490817 -3.0490817 0.05178488 0.074432005 0.0064865551 0.074436081 -3.0490817 0 966600 -3.0490817 -3.0490817 0.067761205 0.024760134 0.071120468 0.10740301 -3.0490817 0 966700 -3.0490818 -3.0490818 -0.014292222 -0.011977879 -0.017620971 -0.013277817 -3.0490818 0 966800 -3.0490818 -3.0490818 0.019122847 0.02512876 0.02993036 0.0023094212 -3.0490818 0 966900 -3.0490818 -3.0490818 -0.0036550342 -0.015612671 0.008553125 -0.0039055562 -3.0490818 0 967000 -3.0490818 -3.0490818 0.0046289099 0.0024789066 0.0065624907 0.0048453325 -3.0490818 0 967100 -3.0490818 -3.0490818 -0.007257223 -0.0032998153 -0.011906687 -0.0065651666 -3.0490818 0 967200 -3.0490818 -3.0490818 0.00023115341 0.0012219864 -0.00081730717 0.000288781 -3.0490818 0 967277 -3.0490818 -3.0490818 -9.8671395e-06 -5.3107894e-05 -6.0605071e-05 8.4111546e-05 -3.0490818 0 Loop time of 20.3744 on 1 procs for 1108 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 = -3.04874282657 -3.04908178903 -3.04908178903 Force two-norm initial, final = 0.042356 1.64916e-07 Force max component initial, final = 0.0408089 1.15202e-07 Final line search alpha, max atom move = 1 1.15202e-07 Iterations, force evaluations = 1108 2209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.927 | 19.927 | 19.927 | 0.0 | 97.80 Neigh | 0.020194 | 0.020194 | 0.020194 | 0.0 | 0.10 Comm | 0.11594 | 0.11594 | 0.11594 | 0.0 | 0.57 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.01 Other | | 0.3098 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146943 ave 146943 max 146943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146943 Ave neighs/atom = 1266.75 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967277 -3.0464741 -3.0464741 9.652683 0.30464687 -0.38469096 29.038093 -3.0464741 0 967300 -3.0467649 -3.0467649 -2.301094 -0.66054927 -0.4300328 -5.8126999 -3.0467649 0 967400 -3.0467891 -3.0467891 -0.1594292 0.33352773 -0.26359283 -0.54822249 -3.0467891 0 967500 -3.0467901 -3.0467901 -0.10211746 -0.035901337 -0.093704636 -0.17674641 -3.0467901 0 967600 -3.0467903 -3.0467903 -0.046792966 -0.09387276 -0.10247359 0.055967448 -3.0467903 0 967700 -3.0467904 -3.0467904 0.028576441 0.045558119 0.014337471 0.025833733 -3.0467904 0 967800 -3.0467904 -3.0467904 -0.0074492227 -0.013572212 -0.0035969497 -0.0051785062 -3.0467904 0 967900 -3.0467904 -3.0467904 0.00029627955 0.0017339468 0.0013586156 -0.0022037237 -3.0467904 0 967987 -3.0467904 -3.0467904 6.2755931e-06 3.4697323e-05 -1.2937068e-06 -1.4576837e-05 -3.0467904 0 Loop time of 13.1344 on 1 procs for 710 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04647406063 -3.04679042486 -3.04679042486 Force two-norm initial, final = 0.0412146 3.29977e-07 Force max component initial, final = 0.0397985 6.6727e-08 Final line search alpha, max atom move = 0.5 3.33635e-08 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.838 | 12.838 | 12.838 | 0.0 | 97.75 Neigh | 0.019936 | 0.019936 | 0.019936 | 0.0 | 0.15 Comm | 0.074835 | 0.074835 | 0.074835 | 0.0 | 0.57 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.01 Other | | 0.2003 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15287 ave 15287 max 15287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146827 ave 146827 max 146827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146827 Ave neighs/atom = 1265.75 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967987 -3.0444456 -3.0444456 8.8173474 -0.39669474 -0.10411797 26.952855 -3.0444456 0 968000 -3.0446697 -3.0446697 -4.1436532 -11.413121 1.2807071 -2.2985456 -3.0446697 0 968100 -3.0447148 -3.0447148 -0.037958438 0.056328484 -0.30277282 0.13256902 -3.0447148 0 968200 -3.0447155 -3.0447155 -0.18782125 -0.20065085 -0.20995645 -0.15285647 -3.0447155 0 968300 -3.0447157 -3.0447157 -0.019562174 -0.031356194 0.012516602 -0.03984693 -3.0447157 0 968400 -3.0447157 -3.0447157 0.0022621927 0.012974405 -0.0010629235 -0.0051249036 -3.0447157 0 968500 -3.0447157 -3.0447157 0.0001160703 0.00021336941 -9.530343e-05 0.00023014492 -3.0447157 0 968600 -3.0447157 -3.0447157 2.8968128e-05 4.6756761e-05 -7.3141923e-06 4.7461816e-05 -3.0447157 0 968693 -3.0447157 -3.0447157 3.6433665e-10 2.2203985e-09 -3.0391549e-09 1.9117664e-09 -3.0447157 0 Loop time of 13.2119 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 = -3.0444456098 -3.04471573327 -3.04471573327 Force two-norm initial, final = 0.0382356 1.17285e-10 Force max component initial, final = 0.0369628 2.69106e-11 Final line search alpha, max atom move = 0.5 1.34553e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.927 | 12.927 | 12.927 | 0.0 | 97.85 Neigh | 0.009191 | 0.009191 | 0.009191 | 0.0 | 0.07 Comm | 0.073998 | 0.073998 | 0.073998 | 0.0 | 0.56 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.01 Other | | 0.2004 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146650 ave 146650 max 146650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146650 Ave neighs/atom = 1264.22 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 : 968693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968693 -3.0426804 -3.0426804 7.7506295 -0.83503933 0.024275968 24.062652 -3.0426804 0 968700 -3.042826 -3.042826 0.84545831 0.19457751 0.15068972 2.1911077 -3.042826 0 968800 -3.0428901 -3.0428901 -0.22324468 -0.31948872 0.19620291 -0.54644824 -3.0428901 0 968900 -3.0428934 -3.0428934 0.034482984 -0.26888753 0.05904879 0.31328769 -3.0428934 0 969000 -3.0428953 -3.0428953 -0.2290647 -0.1909688 -0.16929282 -0.32693249 -3.0428953 0 969100 -3.0428961 -3.0428961 -0.02831925 -0.036760348 0.048737957 -0.09693536 -3.0428961 0 969200 -3.0428961 -3.0428961 0.0047307258 0.0057568177 0.012858864 -0.0044235048 -3.0428961 0 969300 -3.0428961 -3.0428961 0.004158872 0.0031122896 0.0043434082 0.0050209181 -3.0428961 0 969400 -3.0428961 -3.0428961 0.0014902993 0.0016150731 0.0014258892 0.0014299356 -3.0428961 0 969500 -3.0428961 -3.0428961 0.00077389235 0.00050277035 0.00080294571 0.001015961 -3.0428961 0 969600 -3.0428961 -3.0428961 -2.7732428e-05 -2.2233712e-05 -3.7664358e-05 -2.3299214e-05 -3.0428961 0 969700 -3.0428961 -3.0428961 1.5013751e-05 1.9653034e-05 2.0197594e-05 5.1906247e-06 -3.0428961 0 969780 -3.0428961 -3.0428961 8.2466774e-07 1.2523601e-06 7.2177099e-07 4.9987218e-07 -3.0428961 0 Loop time of 20.0628 on 1 procs for 1087 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 = -3.04268041936 -3.04289612514 -3.04289612514 Force two-norm initial, final = 0.0341412 2.16663e-09 Force max component initial, final = 0.0330182 1.71949e-09 Final line search alpha, max atom move = 1 1.71949e-09 Iterations, force evaluations = 1087 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.632 | 19.632 | 19.632 | 0.0 | 97.85 Neigh | 0.0090477 | 0.0090477 | 0.0090477 | 0.0 | 0.05 Comm | 0.11306 | 0.11306 | 0.11306 | 0.0 | 0.56 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.01 Other | | 0.307 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146543 ave 146543 max 146543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146543 Ave neighs/atom = 1263.3 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 : 969780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969780 -3.0431964 -3.0431964 -1.1641731 -0.23855777 0.38296753 -3.6369291 -3.0431964 0 969800 -3.0432014 -3.0432014 0.035250634 0.078909932 0.22277559 -0.19593362 -3.0432014 0 969900 -3.0432021 -3.0432021 0.097756871 -0.041760663 0.081407018 0.25362426 -3.0432021 0 970000 -3.0432021 -3.0432021 -0.016040546 -0.016651596 -0.016294661 -0.01517538 -3.0432021 0 970100 -3.0432021 -3.0432021 0.00063600078 0.0014091881 0.00074183671 -0.00024302252 -3.0432021 0 970200 -3.0432021 -3.0432021 -6.1054505e-05 -0.00017770979 -0.00018184281 0.00017638909 -3.0432021 0 970300 -3.0432021 -3.0432021 -3.2506478e-05 -5.9866535e-05 -6.0445449e-05 2.2792551e-05 -3.0432021 0 970378 -3.0432021 -3.0432021 -2.975816e-06 -2.1070639e-06 -1.9980629e-06 -4.8223213e-06 -3.0432021 0 Loop time of 11.0348 on 1 procs for 598 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 = -3.0431963627 -3.04320207661 -3.04320207661 Force two-norm initial, final = 0.00519174 7.75971e-09 Force max component initial, final = 0.00499313 6.62057e-09 Final line search alpha, max atom move = 1 6.62057e-09 Iterations, force evaluations = 598 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.802 | 10.802 | 10.802 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062503 | 0.062503 | 0.062503 | 0.0 | 0.57 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.01 Other | | 0.1697 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146567 ave 146567 max 146567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146567 Ave neighs/atom = 1263.51 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 : 970378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970378 -3.0414816 -3.0414816 6.60258 -1.1123557 0.16705604 20.75304 -3.0414816 0 970400 -3.0416314 -3.0416314 -0.22809044 -0.28105962 -0.16379354 -0.23941816 -3.0416314 0 970500 -3.0416438 -3.0416438 -0.037691308 -0.22925123 0.15566918 -0.039491874 -3.0416438 0 970600 -3.0416439 -3.0416439 -0.00041077517 0.014236075 -0.0005442145 -0.014924186 -3.0416439 0 970700 -3.0416439 -3.0416439 -0.00014391591 -0.00046952635 -7.5664696e-05 0.0001134433 -3.0416439 0 970800 -3.0416439 -3.0416439 0.00012793928 3.1917253e-05 9.1548595e-05 0.000260352 -3.0416439 0 970837 -3.0416439 -3.0416439 -1.1391092e-05 4.7866011e-05 9.9623803e-05 -0.00018166309 -3.0416439 0 Loop time of 8.58048 on 1 procs for 459 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0414816061 -3.04164390714 -3.04164390714 Force two-norm initial, final = 0.0294663 3.20002e-07 Force max component initial, final = 0.0284892 2.49381e-07 Final line search alpha, max atom move = 1 2.49381e-07 Iterations, force evaluations = 459 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3887 | 8.3887 | 8.3887 | 0.0 | 97.76 Neigh | 0.012422 | 0.012422 | 0.012422 | 0.0 | 0.14 Comm | 0.048533 | 0.048533 | 0.048533 | 0.0 | 0.57 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.01 Other | | 0.1301 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146598 ave 146598 max 146598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146598 Ave neighs/atom = 1263.78 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 : 970837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970837 -3.0402273 -3.0402273 5.5006291 -1.1574495 0.18101781 17.478319 -3.0402273 0 970900 -3.0403392 -3.0403392 -0.98894531 -0.60723383 0.24310183 -2.6027039 -3.0403392 0 971000 -3.0403437 -3.0403437 -0.020894988 -0.017880374 -0.055682179 0.010877588 -3.0403437 0 971100 -3.0403438 -3.0403438 0.015355081 0.0021340783 -0.0020064447 0.045937611 -3.0403438 0 971200 -3.0403438 -3.0403438 0.0036100605 -0.00026472435 0.0073431571 0.0037517489 -3.0403438 0 971300 -3.0403438 -3.0403438 0.0031653124 0.0050656794 0.0085886562 -0.0041583984 -3.0403438 0 971400 -3.0403438 -3.0403438 -7.5748727e-05 0.0011146195 -0.0013077464 -3.4119327e-05 -3.0403438 0 971500 -3.0403438 -3.0403438 -2.8708774e-05 -4.8172297e-05 -3.3132683e-05 -4.8213427e-06 -3.0403438 0 971544 -3.0403438 -3.0403438 -2.643993e-08 -5.2833701e-08 5.7224066e-08 -8.3710156e-08 -3.0403438 0 Loop time of 12.9197 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04022733874 -3.0403437964 -3.0403437964 Force two-norm initial, final = 0.0248313 6.73967e-09 Force max component initial, final = 0.0240049 1.46742e-09 Final line search alpha, max atom move = 0.5 7.33708e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.634 | 12.634 | 12.634 | 0.0 | 97.78 Neigh | 0.0128 | 0.0128 | 0.0128 | 0.0 | 0.10 Comm | 0.073949 | 0.073949 | 0.073949 | 0.0 | 0.57 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.01 Other | | 0.1984 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146530 ave 146530 max 146530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146530 Ave neighs/atom = 1263.19 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 : 971544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971544 -3.0392144 -3.0392144 4.4553824 -1.0530485 0.17012452 14.249071 -3.0392144 0 971600 -3.0392895 -3.0392895 0.21086412 0.31238102 -0.52929102 0.84950236 -3.0392895 0 971700 -3.039292 -3.039292 0.1059624 0.088986385 0.028892456 0.20000837 -3.039292 0 971800 -3.0392926 -3.0392926 -0.060270811 -0.043581733 -0.063688961 -0.073541737 -3.0392926 0 971900 -3.0392928 -3.0392928 -0.0045036862 0.043399903 0.031041193 -0.087952155 -3.0392928 0 972000 -3.0392928 -3.0392928 -0.0076673817 -0.012757796 -0.0038061167 -0.0064382325 -3.0392928 0 972100 -3.0392928 -3.0392928 -0.00024105769 -0.00037161271 -0.00019994817 -0.00015161219 -3.0392928 0 972108 -3.0392928 -3.0392928 -0.00012168697 -0.0005313113 0.00037644171 -0.00021019131 -3.0392928 0 Loop time of 10.6497 on 1 procs for 564 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03921444935 -3.03929278477 -3.03929278477 Force two-norm initial, final = 0.0202502 9.57681e-07 Force max component initial, final = 0.0195777 7.30268e-07 Final line search alpha, max atom move = 1 7.30268e-07 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.412 | 10.412 | 10.412 | 0.0 | 97.77 Neigh | 0.015652 | 0.015652 | 0.015652 | 0.0 | 0.15 Comm | 0.060258 | 0.060258 | 0.060258 | 0.0 | 0.57 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.01 Other | | 0.1611 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146496 ave 146496 max 146496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146496 Ave neighs/atom = 1262.9 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972108 -3.0384315 -3.0384315 3.4173759 -0.90541863 0.13007046 11.027476 -3.0384315 0 972200 -3.0384791 -3.0384791 -0.15891686 -0.21888209 -0.21500948 -0.042859006 -3.0384791 0 972300 -3.0384796 -3.0384796 0.031498755 0.0276328 0.02324776 0.043615707 -3.0384796 0 972400 -3.0384796 -3.0384796 -0.0064499001 0.0061040623 0.0081000952 -0.033553858 -3.0384796 0 972500 -3.0384796 -3.0384796 0.002088984 0.011431472 -0.0069421391 0.0017776189 -3.0384796 0 972600 -3.0384796 -3.0384796 -0.0075310485 -0.013434164 -0.0030847258 -0.0060742557 -3.0384796 0 972700 -3.0384796 -3.0384796 0.00012878283 0.00047267724 -0.00026212005 0.00017579131 -3.0384796 0 972800 -3.0384796 -3.0384796 0.00028891984 0.00046354907 0.00083614411 -0.00043293368 -3.0384796 0 972900 -3.0384796 -3.0384796 -1.2490498e-05 -1.6253517e-05 -3.7065591e-05 1.5847613e-05 -3.0384796 0 973000 -3.0384796 -3.0384796 -1.9050834e-07 -3.0813821e-07 -2.0603364e-07 -5.7353165e-08 -3.0384796 0 973100 -3.0384796 -3.0384796 -2.4063427e-07 -2.3592623e-07 -5.1702089e-07 3.1044313e-08 -3.0384796 0 973175 -3.0384796 -3.0384796 -5.7221727e-11 -6.5165732e-10 8.8047076e-10 -4.0047862e-10 -3.0384796 0 Loop time of 19.9602 on 1 procs for 1067 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 = -3.03843153334 -3.03847960385 -3.03847960385 Force two-norm initial, final = 0.0156847 5.28912e-12 Force max component initial, final = 0.0151564 1.24807e-12 Final line search alpha, max atom move = 0.5 6.24036e-13 Iterations, force evaluations = 1067 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.535 | 19.535 | 19.535 | 0.0 | 97.87 Neigh | 0.0085411 | 0.0085411 | 0.0085411 | 0.0 | 0.04 Comm | 0.11161 | 0.11161 | 0.11161 | 0.0 | 0.56 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.01 Other | | 0.3036 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146388 ave 146388 max 146388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146388 Ave neighs/atom = 1261.97 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 : 973175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973175 -3.0378678 -3.0378678 2.4430139 -0.69346423 0.087691728 7.9348142 -3.0378678 0 973200 -3.0378906 -3.0378906 0.82643119 1.3325019 -0.22354844 1.3703401 -3.0378906 0 973300 -3.0378935 -3.0378935 -0.078067045 -0.13131329 -0.077140547 -0.025747303 -3.0378935 0 973400 -3.0378935 -3.0378935 -0.0019904906 0.0073606248 -0.003347208 -0.0099848885 -3.0378935 0 973500 -3.0378935 -3.0378935 0.0027037778 0.0078284024 0.00072834353 -0.00044541264 -3.0378935 0 973600 -3.0378935 -3.0378935 0.00017219616 3.0025969e-06 0.00031857789 0.00019500799 -3.0378935 0 973700 -3.0378935 -3.0378935 -3.6250989e-05 -1.158956e-05 -3.2231672e-05 -6.4931734e-05 -3.0378935 0 973800 -3.0378935 -3.0378935 5.3381566e-06 1.4519437e-05 -6.1833675e-06 7.6784004e-06 -3.0378935 0 973891 -3.0378935 -3.0378935 -2.132919e-09 -5.9521967e-09 5.0270034e-10 -9.4926064e-10 -3.0378935 0 Loop time of 13.2182 on 1 procs for 716 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 = -3.03786777815 -3.03789353712 -3.03789353712 Force two-norm initial, final = 0.0112963 1.17153e-10 Force max component initial, final = 0.0109086 2.53374e-11 Final line search alpha, max atom move = 0.5 1.26687e-11 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.932 | 12.932 | 12.932 | 0.0 | 97.83 Neigh | 0.0092771 | 0.0092771 | 0.0092771 | 0.0 | 0.07 Comm | 0.075519 | 0.075519 | 0.075519 | 0.0 | 0.57 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.01 Other | | 0.2009 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146341 ave 146341 max 146341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146341 Ave neighs/atom = 1261.56 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 : 973891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973891 -3.037515 -3.037515 1.5271619 -0.44133769 0.056988067 4.9658354 -3.037515 0 973900 -3.0375233 -3.0375233 -1.2216003 -1.4647941 -0.82171464 -1.3782922 -3.0375233 0 974000 -3.0375258 -3.0375258 0.0053101112 -0.0060768056 0.0090043528 0.013002786 -3.0375258 0 974100 -3.0375259 -3.0375259 -0.0010629615 -0.0046952651 0.0016717239 -0.0001653432 -3.0375259 0 974200 -3.0375259 -3.0375259 9.1984249e-05 -0.00042630237 0.00170498 -0.0010027249 -3.0375259 0 974246 -3.0375259 -3.0375259 2.8750332e-08 4.6649656e-08 1.0996585e-06 -1.0600571e-06 -3.0375259 0 Loop time of 6.61316 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03751503841 -3.0375258616 -3.0375258616 Force two-norm initial, final = 0.00708196 1.25409e-07 Force max component initial, final = 0.00682826 3.11799e-08 Final line search alpha, max atom move = 0.5 1.55899e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4753 | 6.4753 | 6.4753 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036751 | 0.036751 | 0.036751 | 0.0 | 0.56 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.01 Other | | 0.1005 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146329 ave 146329 max 146329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146329 Ave neighs/atom = 1261.46 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 : 974246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974246 -3.0373681 -3.0373681 0.62841919 -0.19677942 0.011837133 2.0701999 -3.0373681 0 974300 -3.0373706 -3.0373706 0.066267985 0.12462755 0.13186014 -0.057683731 -3.0373706 0 974400 -3.0373708 -3.0373708 -0.00017979881 0.078725298 0.012522805 -0.091787499 -3.0373708 0 974500 -3.0373708 -3.0373708 -0.012782197 -0.012530399 -0.001577436 -0.024238756 -3.0373708 0 974600 -3.0373708 -3.0373708 -7.6365747e-07 3.3877998e-06 -3.2593645e-06 -2.4194078e-06 -3.0373708 0 974700 -3.0373708 -3.0373708 -4.8043724e-05 -3.2751058e-05 -9.9236144e-05 -1.2143969e-05 -3.0373708 0 974800 -3.0373708 -3.0373708 -1.1572238e-05 1.7041199e-05 -4.2078447e-05 -9.6794663e-06 -3.0373708 0 974900 -3.0373708 -3.0373708 -4.809915e-07 3.1595347e-07 -3.2580278e-06 1.4990998e-06 -3.0373708 0 974950 -3.0373708 -3.0373708 -3.1107626e-07 1.4569289e-06 -2.1661869e-06 -2.2397082e-07 -3.0373708 0 Loop time of 12.9683 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03736806956 -3.03737082487 -3.03737082487 Force two-norm initial, final = 0.00299467 4.21643e-09 Force max component initial, final = 0.00284697 2.97912e-09 Final line search alpha, max atom move = 0.5 1.48956e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.695 | 12.695 | 12.695 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073386 | 0.073386 | 0.073386 | 0.0 | 0.57 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.01 Other | | 0.1986 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146326 ave 146326 max 146326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146326 Ave neighs/atom = 1261.43 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 : 974950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974950 -3.0374249 -3.0374249 -0.21690018 0.076545669 -0.017986942 -0.70925926 -3.0374249 0 975000 -3.0374261 -3.0374261 0.04153449 0.054205563 0.10120297 -0.030805066 -3.0374261 0 975100 -3.0374261 -3.0374261 0.024548476 -0.0057506389 0.021450263 0.057945804 -3.0374261 0 975200 -3.0374261 -3.0374261 0.01722259 0.024299535 -0.009038818 0.036407052 -3.0374261 0 975300 -3.0374261 -3.0374261 0.0029908865 0.0098218428 0.0044470774 -0.0052962606 -3.0374261 0 975400 -3.0374261 -3.0374261 0.00013739085 0.00038216778 0.00071856325 -0.00068855847 -3.0374261 0 975500 -3.0374261 -3.0374261 -0.00023946752 -0.00026174322 -0.00021525307 -0.00024140627 -3.0374261 0 975508 -3.0374261 -3.0374261 1.1099543e-06 1.5115533e-05 5.6861598e-06 -1.747183e-05 -3.0374261 0 Loop time of 10.3483 on 1 procs for 558 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03742493192 -3.03742614378 -3.03742614378 Force two-norm initial, final = 0.00113894 4.39934e-08 Force max component initial, final = 0.000975436 2.40288e-08 Final line search alpha, max atom move = 1 2.40288e-08 Iterations, force evaluations = 558 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.132 | 10.132 | 10.132 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058061 | 0.058061 | 0.058061 | 0.0 | 0.56 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.01 Other | | 0.1578 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146337 ave 146337 max 146337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146337 Ave neighs/atom = 1261.53 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 : 975508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975508 -3.0376864 -3.0376864 -1.0543933 0.31893253 -0.049293694 -3.4328186 -3.0376864 0 975600 -3.0376923 -3.0376923 -0.076476661 0.017951228 -0.037108275 -0.21027294 -3.0376923 0 975700 -3.0376924 -3.0376924 -0.0340861 -0.072755278 0.0089737337 -0.038476756 -3.0376924 0 975800 -3.0376924 -3.0376924 -0.00086783964 -0.0001103539 -0.00047965674 -0.0020135083 -3.0376924 0 975848 -3.0376924 -3.0376924 -0.00061183746 -0.0004323435 -0.0001278673 -0.0012753016 -3.0376924 0 Loop time of 6.33379 on 1 procs for 340 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03768643898 -3.03769240836 -3.03769240836 Force two-norm initial, final = 0.00490912 2.44852e-06 Force max component initial, final = 0.00472103 1.75387e-06 Final line search alpha, max atom move = 1 1.75387e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2004 | 6.2004 | 6.2004 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035547 | 0.035547 | 0.035547 | 0.0 | 0.56 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.01 Other | | 0.09734 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146329 ave 146329 max 146329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146329 Ave neighs/atom = 1261.46 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 : 975848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975848 -3.0381568 -3.0381568 -1.8798577 0.54831756 -0.089249655 -6.098641 -3.0381568 0 975900 -3.0381726 -3.0381726 -0.17445214 -0.047432933 -0.12338078 -0.35254271 -3.0381726 0 976000 -3.0381737 -3.0381737 0.061413034 0.12999503 0.13751038 -0.08326631 -3.0381737 0 976100 -3.0381738 -3.0381738 0.052803133 0.026467826 0.026360643 0.10558093 -3.0381738 0 976200 -3.0381738 -3.0381738 0.00058023567 5.4262571e-07 -3.8892463e-05 0.0017790568 -3.0381738 0 976300 -3.0381738 -3.0381738 -0.00013785673 4.909879e-05 -0.00033984392 -0.00012282505 -3.0381738 0 976400 -3.0381738 -3.0381738 -2.9720197e-07 -1.0731223e-06 2.3018082e-07 -4.8664404e-08 -3.0381738 0 976486 -3.0381738 -3.0381738 -3.8209403e-09 -6.7678657e-09 -5.3025607e-10 -4.1646993e-09 -3.0381738 0 Loop time of 11.8315 on 1 procs for 638 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03815684288 -3.03817379803 -3.03817379803 Force two-norm initial, final = 0.00868615 1.11174e-11 Force max component initial, final = 0.00838649 9.30516e-12 Final line search alpha, max atom move = 1 9.30516e-12 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.579 | 11.579 | 11.579 | 0.0 | 97.87 Neigh | 0.0055239 | 0.0055239 | 0.0055239 | 0.0 | 0.05 Comm | 0.06637 | 0.06637 | 0.06637 | 0.0 | 0.56 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.01 Other | | 0.1797 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146520 ave 146520 max 146520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146520 Ave neighs/atom = 1263.1 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 : 976486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976486 -3.0388434 -3.0388434 -2.7004358 0.73137374 -0.12326229 -8.7094189 -3.0388434 0 976500 -3.038873 -3.038873 -0.12699599 -0.09762302 -0.074897842 -0.20846711 -3.038873 0 976600 -3.0388776 -3.0388776 0.010795954 0.065374438 0.0019140656 -0.034900641 -3.0388776 0 976700 -3.0388777 -3.0388777 0.0033199358 0.0062792559 -0.011590282 0.015270834 -3.0388777 0 976800 -3.0388777 -3.0388777 0.0056549556 0.015759087 0.01095247 -0.0097466904 -3.0388777 0 976900 -3.0388777 -3.0388777 0.00070772237 -0.00071115168 0.0017977635 0.0010365553 -3.0388777 0 976944 -3.0388777 -3.0388777 -7.6352133e-05 -0.00054805892 0.0003630432 -4.4040678e-05 -3.0388777 0 Loop time of 8.6631 on 1 procs for 458 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03884343455 -3.03887772195 -3.03887772195 Force two-norm initial, final = 0.012389 1.03927e-06 Force max component initial, final = 0.0119748 7.53349e-07 Final line search alpha, max atom move = 1 7.53349e-07 Iterations, force evaluations = 458 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4771 | 8.4771 | 8.4771 | 0.0 | 97.85 Neigh | 0.0041962 | 0.0041962 | 0.0041962 | 0.0 | 0.05 Comm | 0.048432 | 0.048432 | 0.048432 | 0.0 | 0.56 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.01 Other | | 0.1327 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146656 ave 146656 max 146656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146656 Ave neighs/atom = 1264.28 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976944 -3.039756 -3.039756 -3.5230325 0.86004389 -0.15161329 -11.277528 -3.039756 0 977000 -3.039813 -3.039813 -0.15843688 -0.018379411 -0.1396952 -0.31723605 -3.039813 0 977100 -3.039814 -3.039814 0.0018693594 -0.0029274284 -0.01257618 0.021111687 -3.039814 0 977200 -3.0398141 -3.0398141 0.012100682 0.027999242 0.017935412 -0.0096326067 -3.0398141 0 977300 -3.0398141 -3.0398141 -0.0013212989 0.0042136504 0.0060363954 -0.014213942 -3.0398141 0 977400 -3.0398141 -3.0398141 -8.8915329e-06 -0.00018318437 -0.00025805007 0.00041455985 -3.0398141 0 977500 -3.0398141 -3.0398141 -9.7649244e-05 1.0993342e-05 -0.00023802655 -6.591452e-05 -3.0398141 0 977600 -3.0398141 -3.0398141 -5.4083026e-05 -5.8665947e-05 -4.571806e-05 -5.7865071e-05 -3.0398141 0 977700 -3.0398141 -3.0398141 -3.8736365e-07 1.3275978e-06 -1.3862694e-06 -1.1034194e-06 -3.0398141 0 977800 -3.0398141 -3.0398141 -8.1588901e-09 9.9533913e-09 -7.7220906e-09 -2.6707971e-08 -3.0398141 0 977894 -3.0398141 -3.0398141 -2.1284094e-10 -1.0114305e-09 7.5550327e-10 -3.8259565e-10 -3.0398141 0 Loop time of 17.5799 on 1 procs for 950 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03975604022 -3.03981408489 -3.03981408489 Force two-norm initial, final = 0.0160291 1.89146e-12 Force max component initial, final = 0.0155021 1.38986e-12 Final line search alpha, max atom move = 1 1.38986e-12 Iterations, force evaluations = 950 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.207 | 17.207 | 17.207 | 0.0 | 97.88 Neigh | 0.0045602 | 0.0045602 | 0.0045602 | 0.0 | 0.03 Comm | 0.099063 | 0.099063 | 0.099063 | 0.0 | 0.56 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.01 Other | | 0.2674 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146684 ave 146684 max 146684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146684 Ave neighs/atom = 1264.52 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977894 -3.040906 -3.040906 -4.335221 0.94278022 -0.15927752 -13.789166 -3.040906 0 977900 -3.0409652 -3.0409652 -0.19810612 -0.21039805 -0.74430179 0.36038148 -3.0409652 0 978000 -3.0409913 -3.0409913 0.83333755 0.78262781 1.2724867 0.44489817 -3.0409913 0 978100 -3.0409939 -3.0409939 -0.092817198 -0.13152353 -0.092879667 -0.054048395 -3.0409939 0 978200 -3.0409942 -3.0409942 0.017038023 0.010111684 0.019929191 0.021073194 -3.0409942 0 978300 -3.0409942 -3.0409942 -0.0098219117 -0.014738055 0.0019376904 -0.016665371 -3.0409942 0 978400 -3.0409942 -3.0409942 0.0010881526 0.00056050484 0.0021968777 0.00050707512 -3.0409942 0 978500 -3.0409942 -3.0409942 -7.6337463e-05 -8.2591408e-05 -8.6697911e-05 -5.9723071e-05 -3.0409942 0 978598 -3.0409942 -3.0409942 -1.1226402e-06 2.1189114e-06 1.7228084e-06 -7.2096405e-06 -3.0409942 0 Loop time of 13.088 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04090603596 -3.04099420147 -3.04099420147 Force two-norm initial, final = 0.0195879 2.29121e-08 Force max component initial, final = 0.0189489 9.9074e-09 Final line search alpha, max atom move = 0.5 4.9537e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.812 | 12.812 | 12.812 | 0.0 | 97.89 Neigh | 0.0054297 | 0.0054297 | 0.0054297 | 0.0 | 0.04 Comm | 0.072741 | 0.072741 | 0.072741 | 0.0 | 0.56 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.01 Other | | 0.1966 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146779 ave 146779 max 146779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146779 Ave neighs/atom = 1265.34 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 : 978598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978598 -3.042304 -3.042304 -5.162898 0.92436936 -0.16632281 -16.246741 -3.042304 0 978600 -3.0423108 -3.0423108 -2.0572079 -3.002337 -2.9150957 -0.25419082 -3.0423108 0 978700 -3.0424283 -3.0424283 -0.21224819 -0.091538909 -0.34697017 -0.1982355 -3.0424283 0 978800 -3.0424285 -3.0424285 -0.03138531 -0.033605779 -0.045865503 -0.014684647 -3.0424285 0 978900 -3.0424285 -3.0424285 -0.0017746286 -0.0040184397 -0.00014977351 -0.0011556725 -3.0424285 0 978964 -3.0424285 -3.0424285 -0.00010254856 -0.00033482218 7.9134653e-05 -5.1958144e-05 -3.0424285 0 Loop time of 6.70309 on 1 procs for 366 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04230403309 -3.04242852981 -3.04242852981 Force two-norm initial, final = 0.0230631 8.94073e-07 Force max component initial, final = 0.0223179 4.59716e-07 Final line search alpha, max atom move = 1 4.59716e-07 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5517 | 6.5517 | 6.5517 | 0.0 | 97.74 Neigh | 0.010127 | 0.010127 | 0.010127 | 0.0 | 0.15 Comm | 0.038136 | 0.038136 | 0.038136 | 0.0 | 0.57 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.01 Other | | 0.1026 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146672 ave 146672 max 146672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146672 Ave neighs/atom = 1264.41 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 : 978964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978964 -3.0439572 -3.0439572 -5.9645978 0.79556532 -0.13976488 -18.549594 -3.0439572 0 979000 -3.0441139 -3.0441139 -0.13991047 -0.18242286 -0.43600157 0.19869302 -3.0441139 0 979100 -3.0441229 -3.0441229 0.055647043 0.051273043 0.038474242 0.077193845 -3.0441229 0 979200 -3.0441229 -3.0441229 -0.069207078 -0.072313675 -0.052510443 -0.082797116 -3.0441229 0 979300 -3.0441229 -3.0441229 0.020137055 0.035161781 0.02534128 -9.1895955e-05 -3.0441229 0 979400 -3.044123 -3.044123 0.001491791 -0.0012917571 0.0047104274 0.0010567027 -3.044123 0 979500 -3.044123 -3.044123 0.00041203391 0.00067683355 0.00016100878 0.00039825939 -3.044123 0 979600 -3.044123 -3.044123 1.5164554e-05 1.3640014e-05 1.3416436e-05 1.8437211e-05 -3.044123 0 979675 -3.044123 -3.044123 2.6931799e-09 -2.6702323e-08 4.3846424e-07 -4.0368238e-07 -3.044123 0 Loop time of 13.1054 on 1 procs for 711 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04395723948 -3.04412295392 -3.04412295392 Force two-norm initial, final = 0.0263179 9.89259e-10 Force max component initial, final = 0.0254702 6.01784e-10 Final line search alpha, max atom move = 0.5 3.00892e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.821 | 12.821 | 12.821 | 0.0 | 97.83 Neigh | 0.011008 | 0.011008 | 0.011008 | 0.0 | 0.08 Comm | 0.074054 | 0.074054 | 0.074054 | 0.0 | 0.57 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.01 Other | | 0.1983 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146773 ave 146773 max 146773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146773 Ave neighs/atom = 1265.28 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 : 979675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979675 -3.0458633 -3.0458633 -6.7178067 0.51816792 -0.068748453 -20.60284 -3.0458633 0 979700 -3.0460495 -3.0460495 1.6373787 1.7025321 -0.91231184 4.1219158 -3.0460495 0 979800 -3.046071 -3.046071 -0.041511424 -0.48968328 0.27931113 0.085837879 -3.046071 0 979900 -3.0460718 -3.0460718 -0.03035596 -0.033158744 -0.1500851 0.092175963 -3.0460718 0 980000 -3.0460719 -3.0460719 -0.0091346299 -0.017468074 0.028889871 -0.038825687 -3.0460719 0 980100 -3.0460719 -3.0460719 -0.0047360222 -0.0050660466 -0.0066291675 -0.0025128525 -3.0460719 0 980200 -3.0460719 -3.0460719 0.00087496073 0.0012418356 0.0012502632 0.00013278341 -3.0460719 0 980300 -3.0460719 -3.0460719 -0.00011603051 -0.00024337063 -0.00016587107 6.1150172e-05 -3.0460719 0 980379 -3.0460719 -3.0460719 1.6779693e-06 -8.2814192e-06 2.0070288e-05 -6.7549603e-06 -3.0460719 0 Loop time of 13.1067 on 1 procs for 704 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 = -3.04586332324 -3.04607193088 -3.04607193088 Force two-norm initial, final = 0.0292191 3.64998e-08 Force max component initial, final = 0.0282754 2.75311e-08 Final line search alpha, max atom move = 0.5 1.37656e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.824 | 12.824 | 12.824 | 0.0 | 97.84 Neigh | 0.0084879 | 0.0084879 | 0.0084879 | 0.0 | 0.06 Comm | 0.073537 | 0.073537 | 0.073537 | 0.0 | 0.56 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.01 Other | | 0.1995 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146887 ave 146887 max 146887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146887 Ave neighs/atom = 1266.27 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 : 980379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980379 -3.0479982 -3.0479982 -7.331667 0.085265726 0.082198445 -22.162465 -3.0479982 0 980400 -3.0482188 -3.0482188 1.3889572 2.1849269 0.29938404 1.6825606 -3.0482188 0 980500 -3.0482446 -3.0482446 -0.23136754 -0.26636907 -0.1169044 -0.31082914 -3.0482446 0 980600 -3.0482451 -3.0482451 -0.060186614 -0.026392895 -0.15429562 0.00012866927 -3.0482451 0 980700 -3.0482452 -3.0482452 0.00089262712 -0.02283012 0.0017487651 0.023759236 -3.0482452 0 980800 -3.0482452 -3.0482452 -0.0072132987 -0.0080337315 -0.0052459015 -0.008360263 -3.0482452 0 980900 -3.0482452 -3.0482452 -0.002209962 -0.0028237883 0.000942473 -0.0047485706 -3.0482452 0 981000 -3.0482452 -3.0482452 -0.00012944006 -0.00049263824 0.0018051774 -0.0017008593 -3.0482452 0 981003 -3.0482452 -3.0482452 0.00052111593 0.00074698748 0.00054309603 0.00027326428 -3.0482452 0 Loop time of 11.5711 on 1 procs for 624 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 = -3.04799818351 -3.04824518459 -3.04824518459 Force two-norm initial, final = 0.0314326 1.37591e-06 Force max component initial, final = 0.0303992 1.0239e-06 Final line search alpha, max atom move = 1 1.0239e-06 Iterations, force evaluations = 624 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.311 | 11.311 | 11.311 | 0.0 | 97.75 Neigh | 0.018073 | 0.018073 | 0.018073 | 0.0 | 0.16 Comm | 0.065942 | 0.065942 | 0.065942 | 0.0 | 0.57 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.01 Other | | 0.1751 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147024 ave 147024 max 147024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147024 Ave neighs/atom = 1267.45 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 : 981003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981003 -3.0502997 -3.0502997 -7.7232884 -0.55487876 0.34643775 -22.961424 -3.0502997 0 981100 -3.0505647 -3.0505647 -0.69170725 -0.89565429 -0.67165923 -0.50780822 -3.0505647 0 981200 -3.0505698 -3.0505698 0.29724305 0.35747739 0.42140295 0.11284881 -3.0505698 0 981300 -3.05057 -3.05057 -0.042149811 -0.038377712 -0.089208573 0.0011368531 -3.05057 0 981400 -3.05057 -3.05057 -0.0118316 -0.047597959 0.027357936 -0.015254778 -3.05057 0 981500 -3.0505701 -3.0505701 0.0040987066 -0.020109844 0.037706611 -0.0053006469 -3.0505701 0 981600 -3.0505701 -3.0505701 0.0028534697 0.0011552766 0.0052807981 0.0021243343 -3.0505701 0 981700 -3.0505701 -3.0505701 4.9729265e-05 -0.00015736687 0.00010164608 0.00020490858 -3.0505701 0 981707 -3.0505701 -3.0505701 -6.812531e-05 -2.9691448e-06 -0.00016077293 -4.0633856e-05 -3.0505701 0 Loop time of 12.9951 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05029967416 -3.05057006322 -3.05057006322 Force two-norm initial, final = 0.032589 3.57329e-07 Force max component initial, final = 0.0314768 2.20277e-07 Final line search alpha, max atom move = 0.5 1.10138e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.702 | 12.702 | 12.702 | 0.0 | 97.75 Neigh | 0.01979 | 0.01979 | 0.01979 | 0.0 | 0.15 Comm | 0.07426 | 0.07426 | 0.07426 | 0.0 | 0.57 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.01 Other | | 0.1978 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147137 ave 147137 max 147137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147137 Ave neighs/atom = 1268.42 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 : 981707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981707 -3.0526451 -3.0526451 -7.6995508 -1.4153908 0.79939205 -22.482654 -3.0526451 0 981800 -3.0529081 -3.0529081 0.27224752 0.054418849 0.51787324 0.24445045 -3.0529081 0 981900 -3.052909 -3.052909 -0.10651115 -0.18134602 0.0070400945 -0.14522754 -3.052909 0 982000 -3.0529091 -3.0529091 -0.032922816 -0.0011014253 0.042782708 -0.14044973 -3.0529091 0 982100 -3.0529092 -3.0529092 -0.0062766862 0.0038631668 -0.00047419578 -0.02221903 -3.0529092 0 982200 -3.0529092 -3.0529092 -0.001263276 -0.0095821193 -0.005433268 0.011225559 -3.0529092 0 982300 -3.0529092 -3.0529092 0.00081595158 0.0014799245 0.0011551178 -0.0001871876 -3.0529092 0 982400 -3.0529092 -3.0529092 -3.7599916e-05 -4.9008213e-05 -4.1040998e-05 -2.2750538e-05 -3.0529092 0 982500 -3.0529092 -3.0529092 7.4312849e-07 1.4233376e-06 1.3907985e-07 6.6696799e-07 -3.0529092 0 982600 -3.0529092 -3.0529092 1.2108944e-07 2.590387e-07 -2.1257865e-08 1.2548747e-07 -3.0529092 0 982700 -3.0529092 -3.0529092 1.3584733e-09 2.8442532e-09 -2.0233027e-10 1.4334969e-09 -3.0529092 0 982748 -3.0529092 -3.0529092 1.8716855e-10 3.4327082e-10 6.6603744e-11 1.5163108e-10 -3.0529092 0 Loop time of 19.4439 on 1 procs for 1041 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05264513796 -3.05290918701 -3.05290918701 Force two-norm initial, final = 0.0319924 7.72298e-13 Force max component initial, final = 0.0308022 4.69979e-13 Final line search alpha, max atom move = 1 4.69979e-13 Iterations, force evaluations = 1041 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.025 | 19.025 | 19.025 | 0.0 | 97.84 Neigh | 0.014236 | 0.014236 | 0.014236 | 0.0 | 0.07 Comm | 0.10894 | 0.10894 | 0.10894 | 0.0 | 0.56 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.01 Other | | 0.2945 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147145 ave 147145 max 147145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147145 Ave neighs/atom = 1268.49 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 : 982748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982748 -3.0548306 -3.0548306 -7.0609129 -2.4426329 1.4806429 -20.220749 -3.0548306 0 982800 -3.0550379 -3.0550379 -1.3498303 -0.62491104 -1.1925949 -2.231985 -3.0550379 0 982900 -3.055047 -3.055047 -0.075743607 -0.015559257 -0.079807266 -0.1318643 -3.055047 0 983000 -3.0550473 -3.0550473 0.081099972 0.077914156 -0.0032027526 0.16858851 -3.0550473 0 983100 -3.0550474 -3.0550474 -0.0098680014 -0.011910545 -0.02415053 0.006457071 -3.0550474 0 983200 -3.0550474 -3.0550474 0.00047150793 0.00019243472 0.00031081458 0.0009112745 -3.0550474 0 983300 -3.0550474 -3.0550474 3.9409463e-05 -1.9242775e-05 1.8212475e-05 0.00011925869 -3.0550474 0 983384 -3.0550474 -3.0550474 -9.4766925e-08 5.9159412e-09 3.0630737e-08 -3.2084745e-07 -3.0550474 0 Loop time of 12.1405 on 1 procs for 636 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 = -3.05483056471 -3.05504738281 -3.05504738281 Force two-norm initial, final = 0.02899 6.44348e-10 Force max component initial, final = 0.0276876 4.3937e-10 Final line search alpha, max atom move = 1 4.3937e-10 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.867 | 11.867 | 11.867 | 0.0 | 97.75 Neigh | 0.02075 | 0.02075 | 0.02075 | 0.0 | 0.17 Comm | 0.068171 | 0.068171 | 0.068171 | 0.0 | 0.56 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.01 Other | | 0.1834 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147222 ave 147222 max 147222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147222 Ave neighs/atom = 1269.16 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983384 -3.056583 -3.056583 -5.6091691 -3.5135895 2.4080453 -15.721963 -3.056583 0 983400 -3.0566945 -3.0566945 -3.8514148 -4.087558 -3.4313508 -4.0353355 -3.0566945 0 983500 -3.0567146 -3.0567146 0.052708399 -0.04214312 0.58638078 -0.38611247 -3.0567146 0 983600 -3.0567171 -3.0567171 0.069914445 0.30612035 0.10329571 -0.19967272 -3.0567171 0 983700 -3.0567179 -3.0567179 0.02559244 0.11974433 0.10587432 -0.14884133 -3.0567179 0 983800 -3.0567182 -3.0567182 0.018543757 0.025685283 0.024516316 0.0054296719 -3.0567182 0 983900 -3.0567182 -3.0567182 0.0055003464 0.020348645 0.0053465989 -0.0091942053 -3.0567182 0 984000 -3.0567182 -3.0567182 -0.0036420933 -0.0060964974 0.0041087607 -0.0089385432 -3.0567182 0 984100 -3.0567182 -3.0567182 6.312033e-05 7.5921073e-05 5.3447667e-05 5.999225e-05 -3.0567182 0 984200 -3.0567182 -3.0567182 7.3156696e-06 3.7313843e-05 -1.7772466e-05 2.4056315e-06 -3.0567182 0 984300 -3.0567182 -3.0567182 9.1429736e-06 6.2883515e-06 1.1751641e-05 9.3889278e-06 -3.0567182 0 984400 -3.0567182 -3.0567182 4.7247725e-06 -3.49441e-06 7.7082027e-06 9.9605249e-06 -3.0567182 0 984500 -3.0567182 -3.0567182 2.9582742e-07 1.0689094e-07 2.4265355e-07 5.3793777e-07 -3.0567182 0 984600 -3.0567182 -3.0567182 -1.3845355e-07 1.0175141e-07 -7.5424056e-08 -4.4168799e-07 -3.0567182 0 984698 -3.0567182 -3.0567182 5.8132948e-11 6.2522286e-10 3.1345841e-10 -7.6428243e-10 -3.0567182 0 Loop time of 24.6908 on 1 procs for 1314 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 = -3.05658298072 -3.05671819407 -3.05671819407 Force two-norm initial, final = 0.0231187 1.95137e-12 Force max component initial, final = 0.021517 1.04609e-12 Final line search alpha, max atom move = 1 1.04609e-12 Iterations, force evaluations = 1314 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.167 | 24.167 | 24.167 | 0.0 | 97.88 Neigh | 0.0097721 | 0.0097721 | 0.0097721 | 0.0 | 0.04 Comm | 0.13759 | 0.13759 | 0.13759 | 0.0 | 0.56 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.01 Other | | 0.3749 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 984698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984698 -3.0576372 -3.0576372 -3.3614179 -4.3935743 3.4816146 -9.1722942 -3.0576372 0 984700 -3.0576405 -3.0576405 -1.3158645 -1.4474716 -2.3201178 -0.18000423 -3.0576405 0 984800 -3.0576904 -3.0576904 0.017733293 -0.029605158 0.015501108 0.067303929 -3.0576904 0 984900 -3.0576906 -3.0576906 -0.024512201 -0.021166312 -0.023633913 -0.028736378 -3.0576906 0 985000 -3.0576906 -3.0576906 9.3984385e-05 0.00084708999 0.00011730149 -0.00068243833 -3.0576906 0 985100 -3.0576906 -3.0576906 -0.00022065956 -0.00055806018 6.8012892e-05 -0.00017193138 -3.0576906 0 985200 -3.0576906 -3.0576906 -5.5525467e-05 -0.00012737291 -5.4244231e-05 1.5040742e-05 -3.0576906 0 985300 -3.0576906 -3.0576906 -0.00027363804 -9.7080345e-07 -0.00072310744 -9.6835878e-05 -3.0576906 0 985400 -3.0576906 -3.0576906 -2.2845217e-05 -2.0607085e-05 -2.1389446e-05 -2.6539121e-05 -3.0576906 0 985404 -3.0576906 -3.0576906 3.4260269e-08 2.1938857e-06 -7.4177349e-07 -1.3493314e-06 -3.0576906 0 Loop time of 13.1529 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 = -3.05763719203 -3.05769064003 -3.05769064003 Force two-norm initial, final = 0.0152132 5.96181e-08 Force max component initial, final = 0.0125485 1.33649e-08 Final line search alpha, max atom move = 0.5 6.68247e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.869 | 12.869 | 12.869 | 0.0 | 97.84 Neigh | 0.0086548 | 0.0086548 | 0.0086548 | 0.0 | 0.07 Comm | 0.074553 | 0.074553 | 0.074553 | 0.0 | 0.57 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.01 Other | | 0.1995 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 985404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985404 -3.0578688 -3.0578688 -0.67956872 -4.8693639 4.4759328 -1.645275 -3.0578688 0 985500 -3.0578804 -3.0578804 0.047405603 0.11261396 -0.0041183413 0.033721195 -3.0578804 0 985600 -3.0578808 -3.0578808 -0.049178192 0.01982882 -0.038924284 -0.12843911 -3.0578808 0 985700 -3.0578808 -3.0578808 -7.6007687e-05 -0.00032235471 0.000789841 -0.00069550935 -3.0578808 0 985789 -3.0578808 -3.0578808 1.0413896e-05 1.8936792e-05 5.1252374e-06 7.1796574e-06 -3.0578808 0 Loop time of 7.1403 on 1 procs for 385 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 = -3.05786884349 -3.05788079864 -3.05788079864 Force two-norm initial, final = 0.00949511 2.49082e-07 Force max component initial, final = 0.00666033 6.41376e-08 Final line search alpha, max atom move = 0.5 3.20688e-08 Iterations, force evaluations = 385 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9925 | 6.9925 | 6.9925 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039496 | 0.039496 | 0.039496 | 0.0 | 0.55 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.01 Other | | 0.1077 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147306 ave 147306 max 147306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147306 Ave neighs/atom = 1269.88 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 : 985789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985789 -3.0573765 -3.0573765 1.7663219 -4.8957473 5.0988168 5.0958963 -3.0573765 0 985800 -3.0573922 -3.0573922 -0.28005918 -0.24949511 -0.68568972 0.095007289 -3.0573922 0 985900 -3.0573948 -3.0573948 -0.22844867 -0.32004672 -0.31392126 -0.051378043 -3.0573948 0 986000 -3.0573952 -3.0573952 0.051434525 -0.032922706 0.095496819 0.091729462 -3.0573952 0 986100 -3.0573952 -3.0573952 0.030556791 -0.0022863286 0.10196769 -0.0080109833 -3.0573952 0 986200 -3.0573953 -3.0573953 -0.0037934991 0.0021836959 -0.0041731311 -0.0093910622 -3.0573953 0 986300 -3.0573953 -3.0573953 -0.016297365 -0.018263331 -0.012412159 -0.018216604 -3.0573953 0 986400 -3.0573953 -3.0573953 -0.00022520054 -0.000403516 -0.0003108515 3.876589e-05 -3.0573953 0 986493 -3.0573953 -3.0573953 -9.0351921e-07 -2.8982404e-06 -2.8658729e-06 3.0535557e-06 -3.0573953 0 Loop time of 12.939 on 1 procs for 704 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 = -3.05737647808 -3.05739526801 -3.05739526801 Force two-norm initial, final = 0.0121559 8.76683e-09 Force max component initial, final = 0.00697388 4.17634e-09 Final line search alpha, max atom move = 0.5 2.08817e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.669 | 12.669 | 12.669 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072304 | 0.072304 | 0.072304 | 0.0 | 0.56 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.01 Other | | 0.1963 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147346 ave 147346 max 147346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147346 Ave neighs/atom = 1270.22 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 : 986493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986493 -3.0564183 -3.0564183 3.4771329 -4.5766215 5.2225076 9.7855126 -3.0564183 0 986500 -3.0564511 -3.0564511 -0.6371355 -0.95068055 -0.40420885 -0.55651711 -3.0564511 0 986600 -3.0564641 -3.0564641 -0.19851118 -0.2245677 -0.19088307 -0.18008277 -3.0564641 0 986700 -3.0564646 -3.0564646 -0.14137412 -0.14724037 -0.10814171 -0.16874027 -3.0564646 0 986800 -3.0564647 -3.0564647 -0.095590619 -0.07812016 -0.089412544 -0.11923915 -3.0564647 0 986900 -3.0564647 -3.0564647 -0.0036577954 -0.0040771022 -0.0032357529 -0.0036605311 -3.0564647 0 987000 -3.0564647 -3.0564647 -0.0083665953 -0.010623582 -0.00033381399 -0.01414239 -3.0564647 0 987100 -3.0564647 -3.0564647 -0.00014643295 -0.00010978639 6.878774e-05 -0.00039830021 -3.0564647 0 987180 -3.0564647 -3.0564647 -0.00023155596 -0.00014922555 -0.00084997519 0.00030453285 -3.0564647 0 Loop time of 12.8726 on 1 procs for 687 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.056418348 -3.05646467799 -3.05646467799 Force two-norm initial, final = 0.0168658 1.368e-06 Force max component initial, final = 0.0133854 1.16271e-06 Final line search alpha, max atom move = 1 1.16271e-06 Iterations, force evaluations = 687 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.594 | 12.594 | 12.594 | 0.0 | 97.84 Neigh | 0.0099711 | 0.0099711 | 0.0099711 | 0.0 | 0.08 Comm | 0.072379 | 0.072379 | 0.072379 | 0.0 | 0.56 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147206 ave 147206 max 147206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147206 Ave neighs/atom = 1269.02 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 : 987180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987180 -3.0552703 -3.0552703 4.3240349 -3.965664 4.89944 12.038329 -3.0552703 0 987200 -3.0553273 -3.0553273 -0.28113484 -0.026504923 -0.17980618 -0.63709341 -3.0553273 0 987300 -3.0553346 -3.0553346 -0.15667941 0.087654765 -0.48607087 -0.07162214 -3.0553346 0 987400 -3.0553353 -3.0553353 -0.056774013 -0.10210716 -0.013152086 -0.055062795 -3.0553353 0 987500 -3.0553354 -3.0553354 0.071058688 0.048714071 0.057850897 0.1066111 -3.0553354 0 987600 -3.0553354 -3.0553354 -0.017282525 -0.015189413 -0.018814831 -0.017843331 -3.0553354 0 987700 -3.0553354 -3.0553354 0.00032971836 -0.0042314133 -0.0018719729 0.0070925413 -3.0553354 0 987800 -3.0553354 -3.0553354 0.0081021234 0.0094949126 0.0092206224 0.0055908352 -3.0553354 0 987900 -3.0553354 -3.0553354 -0.0017449159 0.0016762332 -0.0047333329 -0.0021776481 -3.0553354 0 988000 -3.0553354 -3.0553354 -0.00012102296 -0.00021730517 -3.3600082e-05 -0.00011216362 -3.0553354 0 988100 -3.0553354 -3.0553354 -4.073473e-05 -9.6374297e-05 3.5840136e-05 -6.1670028e-05 -3.0553354 0 988200 -3.0553354 -3.0553354 -2.1296378e-06 -3.6846559e-06 -6.2710531e-07 -2.0771522e-06 -3.0553354 0 988237 -3.0553354 -3.0553354 -1.0463635e-09 -4.2664386e-08 -9.6147463e-08 1.3567276e-07 -3.0553354 0 Loop time of 19.718 on 1 procs for 1057 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05527027754 -3.05533539752 -3.05533539752 Force two-norm initial, final = 0.0191651 1.54394e-09 Force max component initial, final = 0.0164703 3.2783e-10 Final line search alpha, max atom move = 0.5 1.63915e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.296 | 19.296 | 19.296 | 0.0 | 97.86 Neigh | 0.0097179 | 0.0097179 | 0.0097179 | 0.0 | 0.05 Comm | 0.11074 | 0.11074 | 0.11074 | 0.0 | 0.56 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.01 Other | | 0.3001 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 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 : 988237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988237 -3.0541358 -3.0541358 4.3845663 -3.3114015 4.2629348 12.202166 -3.0541358 0 988300 -3.0542003 -3.0542003 -0.32761102 -0.73837849 -0.49935219 0.25489761 -3.0542003 0 988400 -3.0542014 -3.0542014 -0.0034887119 -0.0068241764 0.0089460206 -0.01258798 -3.0542014 0 988500 -3.0542014 -3.0542014 -0.0038029673 -0.0028705827 -0.0065057894 -0.0020325299 -3.0542014 0 988592 -3.0542014 -3.0542014 -2.1620659e-06 -5.2863518e-06 -1.8768198e-06 6.7697395e-07 -3.0542014 0 Loop time of 6.6604 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05413577059 -3.05420139495 -3.05420139495 Force two-norm initial, final = 0.0188501 2.31001e-07 Force max component initial, final = 0.0166986 4.95044e-08 Final line search alpha, max atom move = 0.5 2.47522e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5118 | 6.5118 | 6.5118 | 0.0 | 97.77 Neigh | 0.0091739 | 0.0091739 | 0.0091739 | 0.0 | 0.14 Comm | 0.037943 | 0.037943 | 0.037943 | 0.0 | 0.57 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.01 Other | | 0.101 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147446 ave 147446 max 147446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147446 Ave neighs/atom = 1271.09 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 : 988592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988592 -3.0531371 -3.0531371 3.9286934 -2.627177 3.4770908 10.936166 -3.0531371 0 988600 -3.0531741 -3.0531741 0.56606525 0.61248596 0.017818928 1.0678909 -3.0531741 0 988700 -3.0531895 -3.0531895 -0.11233077 -0.053968108 -0.074328514 -0.20869568 -3.0531895 0 988800 -3.0531898 -3.0531898 0.036982607 -0.060185173 0.098640673 0.07249232 -3.0531898 0 988900 -3.0531898 -3.0531898 0.0068491564 0.017724375 0.0025918962 0.00023119851 -3.0531898 0 989000 -3.0531898 -3.0531898 0.00037336223 0.016868161 -0.0025201546 -0.013227919 -3.0531898 0 989100 -3.0531898 -3.0531898 0.0017983851 0.0078063045 -0.0028164133 0.00040526415 -3.0531898 0 989200 -3.0531898 -3.0531898 0.004177593 0.0077443575 0.0004698545 0.004318567 -3.0531898 0 989300 -3.0531898 -3.0531898 0.00042483405 0.0050839571 -0.0022450861 -0.0015643689 -3.0531898 0 989395 -3.0531898 -3.0531898 -0.00015809251 -0.00023446602 2.1549625e-05 -0.00026136112 -3.0531898 0 Loop time of 14.8458 on 1 procs for 803 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05313711777 -3.05318981973 -3.05318981973 Force two-norm initial, final = 0.0166488 5.41516e-07 Force max component initial, final = 0.0149699 3.5775e-07 Final line search alpha, max atom move = 0.5 1.78875e-07 Iterations, force evaluations = 803 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.528 | 14.528 | 14.528 | 0.0 | 97.86 Neigh | 0.008471 | 0.008471 | 0.008471 | 0.0 | 0.06 Comm | 0.083322 | 0.083322 | 0.083322 | 0.0 | 0.56 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.01 Other | | 0.2251 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147338 ave 147338 max 147338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147338 Ave neighs/atom = 1270.16 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 : 989395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989395 -3.0523402 -3.0523402 3.1686614 -1.9640718 2.6368097 8.8332463 -3.0523402 0 989400 -3.0523632 -3.0523632 -3.933681 -4.0090069 -0.11479605 -7.67724 -3.0523632 0 989500 -3.052375 -3.052375 0.021998998 0.044784286 0.10481467 -0.083601964 -3.052375 0 989600 -3.052375 -3.052375 0.0011249408 0.0013614881 0.0038354827 -0.0018221484 -3.052375 0 989700 -3.052375 -3.052375 0.0001681028 0.00017754966 0.00016361356 0.00016314518 -3.052375 0 989747 -3.052375 -3.052375 -7.0899728e-06 -7.7064774e-06 -6.6408796e-06 -6.9225615e-06 -3.052375 0 Loop time of 6.4827 on 1 procs for 352 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05234017993 -3.05237498996 -3.05237498996 Force two-norm initial, final = 0.0133394 3.34429e-08 Force max component initial, final = 0.0120942 1.05542e-08 Final line search alpha, max atom move = 0.5 5.27708e-09 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3377 | 6.3377 | 6.3377 | 0.0 | 97.76 Neigh | 0.009372 | 0.009372 | 0.009372 | 0.0 | 0.14 Comm | 0.036896 | 0.036896 | 0.036896 | 0.0 | 0.57 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.01 Other | | 0.09824 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147526 ave 147526 max 147526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147526 Ave neighs/atom = 1271.78 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 : 989747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989747 -3.0517786 -3.0517786 2.2472865 -1.3177422 1.8047951 6.2548065 -3.0517786 0 989800 -3.051796 -3.051796 -0.2399579 -0.18294509 -0.30053196 -0.23639664 -3.051796 0 989900 -3.0517967 -3.0517967 0.10288766 0.14093238 0.098914721 0.068815884 -3.0517967 0 990000 -3.0517967 -3.0517967 -0.037433212 -0.073230254 -0.048418956 0.0093495724 -3.0517967 0 990100 -3.0517967 -3.0517967 0.0024695991 -0.072327624 0.037014802 0.04272162 -3.0517967 0 990200 -3.0517968 -3.0517968 0.0091879801 0.0067684436 0.0089281654 0.011867331 -3.0517968 0 990300 -3.0517968 -3.0517968 0.00010139098 0.00013605153 0.00011381518 5.4306237e-05 -3.0517968 0 990400 -3.0517968 -3.0517968 0.00017583407 0.00021902166 0.00018063549 0.00012784505 -3.0517968 0 990453 -3.0517968 -3.0517968 1.5044313e-09 -2.9936201e-07 1.8502711e-07 1.188482e-07 -3.0517968 0 Loop time of 13.2615 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05177856688 -3.0517967516 -3.0517967516 Force two-norm initial, final = 0.00941266 5.24259e-09 Force max component initial, final = 0.00856556 1.4169e-09 Final line search alpha, max atom move = 0.5 7.08449e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.982 | 12.982 | 12.982 | 0.0 | 97.89 Neigh | 0.004235 | 0.004235 | 0.004235 | 0.0 | 0.03 Comm | 0.07386 | 0.07386 | 0.07386 | 0.0 | 0.56 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.01 Other | | 0.2002 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147450 ave 147450 max 147450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147450 Ave neighs/atom = 1271.12 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 : 990453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990453 -3.0514681 -3.0514681 1.2418307 -0.71026113 0.96923576 3.4665175 -3.0514681 0 990500 -3.0514743 -3.0514743 0.025612717 0.066852029 0.024445696 -0.014459573 -3.0514743 0 990600 -3.0514745 -3.0514745 0.0058745522 -0.0085952158 0.043996321 -0.017777448 -3.0514745 0 990700 -3.0514745 -3.0514745 -0.00088793662 -0.0082376276 0.0055285175 4.5300256e-05 -3.0514745 0 990800 -3.0514745 -3.0514745 0.00010310033 -0.00055048279 0.00018047093 0.00067931286 -3.0514745 0 990808 -3.0514745 -3.0514745 1.9696426e-07 -2.8081067e-06 -4.6048466e-06 8.003846e-06 -3.0514745 0 Loop time of 6.68248 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05146809867 -3.05147454528 -3.05147454528 Force two-norm initial, final = 0.00522502 8.34373e-08 Force max component initial, final = 0.00474785 1.82174e-08 Final line search alpha, max atom move = 0.5 9.10869e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5429 | 6.5429 | 6.5429 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037389 | 0.037389 | 0.037389 | 0.0 | 0.56 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.00 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.01 Other | | 0.1017 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147610 ave 147610 max 147610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147610 Ave neighs/atom = 1272.5 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 : 990808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990808 -3.0514152 -3.0514152 0.24089604 -0.11319289 0.18610745 0.64977355 -3.0514152 0 990900 -3.0514164 -3.0514164 -0.023665235 -0.10200706 -0.077503044 0.1085144 -3.0514164 0 991000 -3.0514165 -3.0514165 0.0087191059 0.0083291545 0.01074285 0.0070853131 -3.0514165 0 991100 -3.0514165 -3.0514165 -0.001850896 -0.00018877854 -0.0016511351 -0.0037127746 -3.0514165 0 991200 -3.0514165 -3.0514165 -0.00022210722 -0.00078223175 -0.00059122224 0.00070713234 -3.0514165 0 991300 -3.0514165 -3.0514165 4.2126154e-06 -2.2032504e-05 -2.2323945e-05 5.6994295e-05 -3.0514165 0 991400 -3.0514165 -3.0514165 4.9355065e-05 3.765364e-06 -2.5121742e-05 0.00016942157 -3.0514165 0 991500 -3.0514165 -3.0514165 1.6733961e-07 1.3427131e-07 5.9190829e-08 3.0855671e-07 -3.0514165 0 991514 -3.0514165 -3.0514165 8.8643706e-10 2.3271822e-09 -3.0497338e-09 3.3818628e-09 -3.0514165 0 Loop time of 13.0315 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05141516301 -3.05141648286 -3.05141648286 Force two-norm initial, final = 0.00113758 1.78848e-10 Force max component initial, final = 0.00089002 4.43556e-11 Final line search alpha, max atom move = 0.5 2.21778e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.759 | 12.759 | 12.759 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072954 | 0.072954 | 0.072954 | 0.0 | 0.56 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.01 Other | | 0.1985 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147610 ave 147610 max 147610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147610 Ave neighs/atom = 1272.5 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 : 991514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991514 -3.0516206 -3.0516206 -0.76059773 0.45592305 -0.58075827 -2.156958 -3.0516206 0 991600 -3.0516238 -3.0516238 -0.007123542 0.005477047 -0.0012655811 -0.025582092 -3.0516238 0 991700 -3.0516238 -3.0516238 -0.0032458262 -0.01483627 -0.012729736 0.017828527 -3.0516238 0 991800 -3.0516238 -3.0516238 -0.0013077536 -0.0026748433 -0.0024945264 0.0012461089 -3.0516238 0 991872 -3.0516238 -3.0516238 -9.0289373e-05 -7.5103275e-05 -0.00010295358 -9.2811266e-05 -3.0516238 0 Loop time of 6.60368 on 1 procs for 358 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 = -3.05162059036 -3.05162384179 -3.05162384179 Force two-norm initial, final = 0.00327572 3.74078e-07 Force max component initial, final = 0.00295452 1.41015e-07 Final line search alpha, max atom move = 0.5 7.05077e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4661 | 6.4661 | 6.4661 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036858 | 0.036858 | 0.036858 | 0.0 | 0.56 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.01 Other | | 0.1002 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147558 ave 147558 max 147558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147558 Ave neighs/atom = 1272.05 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 : 991872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991872 -3.0520801 -3.0520801 -1.7051683 1.0175343 -1.3344114 -4.7986278 -3.0520801 0 991900 -3.0520905 -3.0520905 -0.37753822 -0.38722814 -0.59396423 -0.1514223 -3.0520905 0 992000 -3.0520916 -3.0520916 -0.026681746 -0.034131094 -0.075531287 0.029617144 -3.0520916 0 992100 -3.0520919 -3.0520919 -0.026270614 0.0093972242 -0.086614833 -0.0015942336 -3.0520919 0 992200 -3.0520919 -3.0520919 -0.005934945 0.0053842686 0.0021114612 -0.025300565 -3.0520919 0 992300 -3.0520919 -3.0520919 0.0011107679 0.0015308885 0.0020998614 -0.00029844621 -3.0520919 0 992400 -3.0520919 -3.0520919 -0.00029372353 -0.00053776097 -0.0006637118 0.00032030219 -3.0520919 0 992500 -3.0520919 -3.0520919 2.9290385e-05 8.4267743e-05 7.045811e-05 -6.6854698e-05 -3.0520919 0 992575 -3.0520919 -3.0520919 5.6771554e-06 5.3744502e-06 6.0248729e-06 5.632143e-06 -3.0520919 0 Loop time of 13.3329 on 1 procs for 703 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05208008112 -3.0520919096 -3.0520919096 Force two-norm initial, final = 0.00721142 3.43395e-08 Force max component initial, final = 0.00657264 8.2514e-09 Final line search alpha, max atom move = 0.5 4.1257e-09 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.054 | 13.054 | 13.054 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07455 | 0.07455 | 0.07455 | 0.0 | 0.56 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147522 ave 147522 max 147522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147522 Ave neighs/atom = 1271.74 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 : 992575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992575 -3.0527811 -3.0527811 -2.5794375 1.5669562 -2.0758484 -7.2294202 -3.0527811 0 992600 -3.0528035 -3.0528035 0.36011322 0.2327247 0.20371439 0.64390056 -3.0528035 0 992700 -3.0528064 -3.0528064 0.1424539 -0.086689243 -0.015541191 0.52959213 -3.0528064 0 992800 -3.0528068 -3.0528068 0.00066664554 0.016514062 -0.075412695 0.060898569 -3.0528068 0 992900 -3.0528068 -3.0528068 -0.0033894443 -0.0085476056 -0.039814028 0.038193301 -3.0528068 0 993000 -3.0528069 -3.0528069 -0.0092017779 -0.011560468 0.0030783436 -0.01912321 -3.0528069 0 993100 -3.0528069 -3.0528069 0.0034955292 0.0020614134 0.0049341165 0.0034910576 -3.0528069 0 993134 -3.0528069 -3.0528069 -7.9472407e-05 -9.6821981e-05 2.2280368e-05 -0.00016387561 -3.0528069 0 Loop time of 10.3538 on 1 procs for 559 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0527811027 -3.05280686127 -3.05280686127 Force two-norm initial, final = 0.0108765 3.2303e-07 Force max component initial, final = 0.00990095 2.24439e-07 Final line search alpha, max atom move = 1 2.24439e-07 Iterations, force evaluations = 559 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.133 | 10.133 | 10.133 | 0.0 | 97.86 Neigh | 0.004997 | 0.004997 | 0.004997 | 0.0 | 0.05 Comm | 0.058626 | 0.058626 | 0.058626 | 0.0 | 0.57 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.01 Other | | 0.1568 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147602 ave 147602 max 147602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147602 Ave neighs/atom = 1272.43 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993134 -3.0536972 -3.0536972 -3.2985416 2.1478496 -2.8027617 -9.2407126 -3.0536972 0 993200 -3.0537365 -3.0537365 -0.1695874 -0.11172309 -0.77578262 0.37874351 -3.0537365 0 993300 -3.053739 -3.053739 -0.011661897 0.071825625 0.14568487 -0.25249619 -3.053739 0 993400 -3.0537394 -3.0537394 0.048340686 -0.021483707 0.02932225 0.13718351 -3.0537394 0 993500 -3.0537395 -3.0537395 0.057828189 0.09598254 0.081813036 -0.0043110102 -3.0537395 0 993600 -3.0537395 -3.0537395 0.0090181659 0.012158662 0.013155505 0.001740331 -3.0537395 0 993700 -3.0537395 -3.0537395 0.0010474497 0.00058657849 0.00079571346 0.0017600572 -3.0537395 0 993800 -3.0537395 -3.0537395 4.0361388e-06 -1.4611257e-05 -3.0251416e-06 2.9744815e-05 -3.0537395 0 993840 -3.0537395 -3.0537395 -6.6647281e-09 3.292705e-07 -4.0068695e-07 5.142227e-08 -3.0537395 0 Loop time of 13.1979 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05369717944 -3.05373950123 -3.05373950123 Force two-norm initial, final = 0.013994 7.62378e-09 Force max component initial, final = 0.0126533 1.41775e-09 Final line search alpha, max atom move = 0.5 7.08874e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.917 | 12.917 | 12.917 | 0.0 | 97.87 Neigh | 0.0050318 | 0.0050318 | 0.0050318 | 0.0 | 0.04 Comm | 0.074152 | 0.074152 | 0.074152 | 0.0 | 0.56 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.01 Other | | 0.2005 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147586 ave 147586 max 147586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147586 Ave neighs/atom = 1272.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993840 -3.0547761 -3.0547761 -3.8190629 2.7073067 -3.4871437 -10.677352 -3.0547761 0 993900 -3.0548289 -3.0548289 -0.3570824 -0.76029204 0.25299726 -0.56395242 -3.0548289 0 994000 -3.0548325 -3.0548325 -0.35859009 -0.23026938 -0.59222055 -0.25328036 -3.0548325 0 994100 -3.054833 -3.054833 0.013542606 0.096608169 0.051352474 -0.10733283 -3.054833 0 994200 -3.0548331 -3.0548331 -0.0090074795 -0.022578954 -0.01631572 0.011872236 -3.0548331 0 994300 -3.0548331 -3.0548331 -0.0018600312 -0.0032939483 -0.0040371339 0.0017509887 -3.0548331 0 994400 -3.0548331 -3.0548331 8.6968861e-05 0.00010163455 9.2006431e-05 6.7265599e-05 -3.0548331 0 994500 -3.0548331 -3.0548331 -2.4394655e-06 -1.1654476e-06 -1.5896238e-06 -4.5633251e-06 -3.0548331 0 994547 -3.0548331 -3.0548331 2.7137407e-08 9.8846589e-08 -7.8058331e-08 6.0623964e-08 -3.0548331 0 Loop time of 13.2588 on 1 procs for 707 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 = -3.05477612611 -3.054833105 -3.054833105 Force two-norm initial, final = 0.0163304 1.40879e-09 Force max component initial, final = 0.0146173 3.28943e-10 Final line search alpha, max atom move = 0.5 1.64471e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.977 | 12.977 | 12.977 | 0.0 | 97.87 Neigh | 0.0050101 | 0.0050101 | 0.0050101 | 0.0 | 0.04 Comm | 0.074324 | 0.074324 | 0.074324 | 0.0 | 0.56 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.01 Other | | 0.2017 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147634 ave 147634 max 147634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147634 Ave neighs/atom = 1272.71 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994547 -3.0559233 -3.0559233 -3.9809823 3.2929659 -4.1110774 -11.124835 -3.0559233 0 994600 -3.0559826 -3.0559826 -0.18628864 1.2951155 -0.16065939 -1.6933221 -3.0559826 0 994700 -3.0559861 -3.0559861 -0.05107484 -0.10194585 -0.014297146 -0.036981529 -3.0559861 0 994800 -3.0559861 -3.0559861 -0.026147757 -0.059007318 0.017835622 -0.037271574 -3.0559861 0 994900 -3.0559861 -3.0559861 1.6675757e-05 0.0010605099 -0.0009927712 -1.7711399e-05 -3.0559861 0 995000 -3.0559861 -3.0559861 4.3884411e-05 -9.5348645e-05 2.6886901e-05 0.00020011498 -3.0559861 0 995053 -3.0559861 -3.0559861 -0.00012190922 9.4593942e-05 -6.8883261e-05 -0.00039143834 -3.0559861 0 Loop time of 9.45024 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05592333316 -3.05598610504 -3.05598610504 Force two-norm initial, final = 0.0173752 5.60277e-07 Force max component initial, final = 0.0152261 5.35775e-07 Final line search alpha, max atom move = 1 5.35775e-07 Iterations, force evaluations = 506 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2444 | 9.2444 | 9.2444 | 0.0 | 97.82 Neigh | 0.0096409 | 0.0096409 | 0.0096409 | 0.0 | 0.10 Comm | 0.052952 | 0.052952 | 0.052952 | 0.0 | 0.56 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.01 Other | | 0.1425 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147446 ave 147446 max 147446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147446 Ave neighs/atom = 1271.09 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 : 995053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995053 -3.0569815 -3.0569815 -3.5812256 3.9288516 -4.6059979 -10.06653 -3.0569815 0 995100 -3.0570304 -3.0570304 0.13226289 0.42768644 0.35415885 -0.38505662 -3.0570304 0 995200 -3.057034 -3.057034 0.17832525 -0.038179751 -0.061753498 0.63490901 -3.057034 0 995300 -3.0570345 -3.0570345 -0.087588661 -0.055494007 -0.071606387 -0.13566559 -3.0570345 0 995400 -3.0570345 -3.0570345 0.022565374 0.032366132 0.027527169 0.0078028201 -3.0570345 0 995500 -3.0570345 -3.0570345 0.020199056 -0.020089692 0.060037181 0.020649679 -3.0570345 0 995600 -3.0570345 -3.0570345 0.0003199032 0.00059123755 3.1180267e-07 0.00036816025 -3.0570345 0 995700 -3.0570345 -3.0570345 -4.948898e-05 6.910569e-05 -0.00016779498 -4.9777646e-05 -3.0570345 0 995760 -3.0570345 -3.0570345 -1.745414e-08 -2.8458773e-08 1.565436e-08 -3.9558008e-08 -3.0570345 0 Loop time of 13.3529 on 1 procs for 707 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 = -3.05698154189 -3.05703454141 -3.05703454141 Force two-norm initial, final = 0.0165402 1.74912e-09 Force max component initial, final = 0.0137741 3.78928e-10 Final line search alpha, max atom move = 0.5 1.89464e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.065 | 13.065 | 13.065 | 0.0 | 97.85 Neigh | 0.0092738 | 0.0092738 | 0.0092738 | 0.0 | 0.07 Comm | 0.075093 | 0.075093 | 0.075093 | 0.0 | 0.56 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.01 Other | | 0.2021 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147362 ave 147362 max 147362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147362 Ave neighs/atom = 1270.36 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 : 995760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995760 -3.0577212 -3.0577212 -2.4453611 4.4683954 -4.8536205 -6.9508582 -3.0577212 0 995800 -3.057749 -3.057749 -0.0152316 0.075391225 -0.13447829 0.013392268 -3.057749 0 995900 -3.05775 -3.05775 -0.025387767 0.022396635 0.038171697 -0.13673163 -3.05775 0 996000 -3.05775 -3.05775 0.00012331472 -0.0007913917 -0.003250605 0.0044119408 -3.05775 0 996100 -3.05775 -3.05775 -3.1871643e-05 3.4231121e-05 1.0386539e-05 -0.00014023259 -3.05775 0 996128 -3.05775 -3.05775 -1.8319481e-06 -3.879852e-05 -2.5959279e-05 5.9261955e-05 -3.05775 0 Loop time of 6.84335 on 1 procs for 368 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 = -3.05772117472 -3.0577500378 -3.0577500378 Force two-norm initial, final = 0.0134166 1.47075e-07 Force max component initial, final = 0.00950876 8.10741e-08 Final line search alpha, max atom move = 0.5 4.05371e-08 Iterations, force evaluations = 368 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6906 | 6.6906 | 6.6906 | 0.0 | 97.77 Neigh | 0.009588 | 0.009588 | 0.009588 | 0.0 | 0.14 Comm | 0.038916 | 0.038916 | 0.038916 | 0.0 | 0.57 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.01 Other | | 0.1036 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 996128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996128 -3.0578728 -3.0578728 -0.40356079 4.8585677 -4.7254959 -1.3437541 -3.0578728 0 996200 -3.057882 -3.057882 -0.14531181 -0.22217303 -0.093030917 -0.1207315 -3.057882 0 996300 -3.0578825 -3.0578825 -0.1597341 -0.18798517 -0.18014531 -0.11107181 -3.0578825 0 996400 -3.0578827 -3.0578827 0.040467999 0.13742018 -0.07245706 0.056440877 -3.0578827 0 996500 -3.0578828 -3.0578828 0.0069956101 0.0065265683 0.01245301 0.0020072519 -3.0578828 0 996600 -3.0578828 -3.0578828 -0.0004523402 0.0010984016 0.00018537326 -0.0026407955 -3.0578828 0 996700 -3.0578828 -3.0578828 -6.8592922e-05 -5.1610752e-05 -8.5644615e-05 -6.85234e-05 -3.0578828 0 996786 -3.0578828 -3.0578828 8.1042841e-07 -1.2272876e-06 5.5334234e-07 3.1052304e-06 -3.0578828 0 Loop time of 12.1202 on 1 procs for 658 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05787283825 -3.05788276057 -3.05788276057 Force two-norm initial, final = 0.00958738 4.76738e-09 Force max component initial, final = 0.00664551 4.24737e-09 Final line search alpha, max atom move = 1 4.24737e-09 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.867 | 11.867 | 11.867 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067983 | 0.067983 | 0.067983 | 0.0 | 0.56 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.01 Other | | 0.184 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 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 : 996786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996786 -3.0572273 -3.0572273 2.3861718 4.9228611 -4.1646154 6.4002697 -3.0572273 0 996800 -3.0572538 -3.0572538 -0.80608207 -0.063089408 0.2692672 -2.624424 -3.0572538 0 996900 -3.0572574 -3.0572574 0.24634577 0.13445349 0.28483831 0.31974551 -3.0572574 0 997000 -3.0572578 -3.0572578 0.039855706 -0.015332883 0.062025665 0.072874337 -3.0572578 0 997100 -3.0572579 -3.0572579 0.00094665695 0.0019444799 -0.0021794834 0.0030749744 -3.0572579 0 997200 -3.0572579 -3.0572579 -0.00047760555 -0.00078285972 -0.00086553013 0.00021557318 -3.0572579 0 997300 -3.0572579 -3.0572579 -2.7540755e-05 -6.1271843e-06 -3.5376372e-06 -7.2957444e-05 -3.0572579 0 997400 -3.0572579 -3.0572579 3.8980657e-05 4.0925441e-05 4.3397021e-05 3.2619508e-05 -3.0572579 0 997497 -3.0572579 -3.0572579 2.5869031e-09 3.2137351e-07 3.4956278e-07 -6.6317558e-07 -3.0572579 0 Loop time of 13.1205 on 1 procs for 711 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05722734978 -3.05725789123 -3.05725789123 Force two-norm initial, final = 0.0128171 1.32126e-09 Force max component initial, final = 0.00875401 9.07032e-10 Final line search alpha, max atom move = 0.5 4.53516e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.842 | 12.842 | 12.842 | 0.0 | 97.88 Neigh | 0.0041811 | 0.0041811 | 0.0041811 | 0.0 | 0.03 Comm | 0.073485 | 0.073485 | 0.073485 | 0.0 | 0.56 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.01 Other | | 0.1994 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147202 ave 147202 max 147202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147202 Ave neighs/atom = 1268.98 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 : 997497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997497 -3.0557668 -3.0557668 5.3701869 4.4967848 -3.2608994 14.874675 -3.0557668 0 997500 -3.055779 -3.055779 5.7692656 0.82553754 3.094205 13.388054 -3.055779 0 997600 -3.0558722 -3.0558722 0.3026894 -0.27225599 0.62347715 0.55684703 -3.0558722 0 997700 -3.0558732 -3.0558732 -0.01696241 0.10404163 -0.090172106 -0.064756749 -3.0558732 0 997800 -3.0558734 -3.0558734 -0.041856662 -0.094356097 -0.0017198548 -0.029494035 -3.0558734 0 997900 -3.0558734 -3.0558734 0.0079670171 0.0043462378 0.00095164191 0.018603171 -3.0558734 0 998000 -3.0558734 -3.0558734 4.0094777e-05 -0.0010252709 0.0010733682 7.2186961e-05 -3.0558734 0 998100 -3.0558734 -3.0558734 -0.0021917473 -0.0019752318 -0.0023228305 -0.0022771796 -3.0558734 0 998200 -3.0558734 -3.0558734 5.2131162e-06 7.9467606e-06 2.5085702e-06 5.1840177e-06 -3.0558734 0 998203 -3.0558734 -3.0558734 1.1025371e-08 -1.2530721e-08 9.9537189e-08 -5.3930356e-08 -3.0558734 0 Loop time of 13.0899 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0557667891 -3.05587343167 -3.05587343167 Force two-norm initial, final = 0.02255 8.8953e-09 Force max component initial, final = 0.0203477 1.7842e-09 Final line search alpha, max atom move = 0.5 8.92102e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.808 | 12.808 | 12.808 | 0.0 | 97.84 Neigh | 0.0082436 | 0.0082436 | 0.0082436 | 0.0 | 0.06 Comm | 0.073734 | 0.073734 | 0.073734 | 0.0 | 0.56 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.01 Other | | 0.1993 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 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 : 998203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998203 -3.053698 -3.053698 7.8327205 3.5572789 -2.2582695 22.199152 -3.053698 0 998300 -3.0539057 -3.0539057 0.0098879124 1.02717 -0.60150698 -0.39599928 -3.0539057 0 998400 -3.0539072 -3.0539072 0.0017843813 -0.0071159523 0.055634474 -0.043165377 -3.0539072 0 998500 -3.0539074 -3.0539074 0.10350363 0.082774058 0.071560816 0.15617601 -3.0539074 0 998600 -3.0539074 -3.0539074 -0.0027346886 0.00078390529 -0.0035048318 -0.0054831393 -3.0539074 0 998700 -3.0539074 -3.0539074 6.1430966e-05 4.2837033e-05 2.1543816e-05 0.00011991205 -3.0539074 0 998778 -3.0539074 -3.0539074 6.2585352e-07 5.6182086e-07 1.0576795e-06 2.580602e-07 -3.0539074 0 Loop time of 10.5992 on 1 procs for 575 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05369796636 -3.05390737926 -3.05390737926 Force two-norm initial, final = 0.0321023 1.93297e-09 Force max component initial, final = 0.0303763 1.44801e-09 Final line search alpha, max atom move = 1 1.44801e-09 Iterations, force evaluations = 575 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.366 | 10.366 | 10.366 | 0.0 | 97.80 Neigh | 0.010677 | 0.010677 | 0.010677 | 0.0 | 0.10 Comm | 0.060576 | 0.060576 | 0.060576 | 0.0 | 0.57 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147094 ave 147094 max 147094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147094 Ave neighs/atom = 1268.05 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 : 998778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998778 -3.0513355 -3.0513355 9.3225719 2.3698192 -1.3510387 26.948935 -3.0513355 0 998800 -3.0515996 -3.0515996 0.80972693 1.1719174 0.49369881 0.76356458 -3.0515996 0 998900 -3.0516196 -3.0516196 -0.25026885 0.022951651 -0.25186779 -0.52189042 -3.0516196 0 999000 -3.0516239 -3.0516239 -0.27613822 -0.42185942 -0.21104954 -0.19550571 -3.0516239 0 999100 -3.0516247 -3.0516247 -0.044346395 0.098642085 -0.01958556 -0.21209571 -3.0516247 0 999200 -3.0516249 -3.0516249 0.018840626 0.052718355 0.08588042 -0.082076896 -3.0516249 0 999300 -3.0516249 -3.0516249 0.015922694 0.021255522 0.023377543 0.0031350176 -3.0516249 0 999400 -3.0516249 -3.0516249 0.0060602314 0.0063212795 0.0052738184 0.0065855962 -3.0516249 0 999500 -3.0516249 -3.0516249 -0.00020171573 0.00095457164 -0.0011317798 -0.00042793901 -3.0516249 0 999600 -3.0516249 -3.0516249 0.00044756855 0.0018580103 -0.00053101067 1.570605e-05 -3.0516249 0 999665 -3.0516249 -3.0516249 -1.847701e-05 0.00023924853 -0.00023842875 -5.6250809e-05 -3.0516249 0 Loop time of 16.5687 on 1 procs for 887 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 = -3.0513355466 -3.05162493634 -3.05162493634 Force two-norm initial, final = 0.0384703 4.72246e-07 Force max component initial, final = 0.0368919 3.27729e-07 Final line search alpha, max atom move = 1 3.27729e-07 Iterations, force evaluations = 887 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.209 | 16.209 | 16.209 | 0.0 | 97.83 Neigh | 0.013783 | 0.013783 | 0.013783 | 0.0 | 0.08 Comm | 0.093144 | 0.093144 | 0.093144 | 0.0 | 0.56 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.01 Other | | 0.2515 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147020 ave 147020 max 147020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147020 Ave neighs/atom = 1267.41 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 : 999665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999665 -3.0489512 -3.0489512 9.7808857 1.1909996 -0.68604199 28.8377 -3.0489512 0 999700 -3.0492577 -3.0492577 -0.016238013 -0.090784216 0.019421519 0.022648657 -3.0492577 0 999800 -3.0492706 -3.0492706 -0.017533034 -0.066929606 -0.056545035 0.070875541 -3.0492706 0 999900 -3.0492707 -3.0492707 -0.0051126115 0.018941144 -0.016058909 -0.018220069 -3.0492707 0 1000000 -3.0492707 -3.0492707 -0.0012085644 -0.0080459607 0.00051488835 0.0039053792 -3.0492707 0 1000032 -3.0492707 -3.0492707 -2.2912541e-07 3.3152106e-05 2.6647599e-05 -6.0487081e-05 -3.0492707 0 Loop time of 6.77045 on 1 procs for 367 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 = -3.04895116067 -3.049270706 -3.049270706 Force two-norm initial, final = 0.040988 2.16392e-07 Force max component initial, final = 0.0394988 8.28425e-08 Final line search alpha, max atom move = 0.5 4.14212e-08 Iterations, force evaluations = 367 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6165 | 6.6165 | 6.6165 | 0.0 | 97.73 Neigh | 0.012683 | 0.012683 | 0.012683 | 0.0 | 0.19 Comm | 0.038409 | 0.038409 | 0.038409 | 0.0 | 0.57 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.01 Other | | 0.1023 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146939 ave 146939 max 146939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146939 Ave neighs/atom = 1266.72 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 : 1000032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000032 -3.0467118 -3.0467118 9.4633139 0.2014538 -0.25570322 28.444191 -3.0467118 0 1000100 -3.0470005 -3.0470005 -0.40703761 0.69487511 -0.97831722 -0.9376707 -3.0470005 0 1000200 -3.047013 -3.047013 -0.21212758 -0.40082644 -0.52554714 0.28999083 -3.047013 0 1000300 -3.0470153 -3.0470153 0.29031374 0.42659968 0.33291261 0.11142894 -3.0470153 0 1000400 -3.0470165 -3.0470165 0.0088825318 0.0047278816 0.079981224 -0.05806151 -3.0470165 0 1000500 -3.0470166 -3.0470166 -0.0065414706 0.012138834 -0.0096421061 -0.022121139 -3.0470166 0 1000600 -3.0470166 -3.0470166 -0.00030173645 -0.00014839955 -0.00044785357 -0.00030895624 -3.0470166 0 1000700 -3.0470166 -3.0470166 -3.5092261e-05 -7.3081954e-05 -1.0341926e-05 -2.1852903e-05 -3.0470166 0 1000736 -3.0470166 -3.0470166 -1.1286736e-06 4.2321409e-06 -7.5019164e-06 -1.1624542e-07 -3.0470166 0 Loop time of 13.0884 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04671176022 -3.04701657036 -3.04701657036 Force two-norm initial, final = 0.0403688 1.72496e-08 Force max component initial, final = 0.0389827 1.02868e-08 Final line search alpha, max atom move = 0.5 5.14341e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.806 | 12.806 | 12.806 | 0.0 | 97.84 Neigh | 0.0093954 | 0.0093954 | 0.0093954 | 0.0 | 0.07 Comm | 0.073891 | 0.073891 | 0.073891 | 0.0 | 0.56 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.01 Other | | 0.1985 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15287 ave 15287 max 15287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146827 ave 146827 max 146827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146827 Ave neighs/atom = 1265.75 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000736 -3.0446978 -3.0446978 8.6958453 -0.46983823 -0.012218594 26.569593 -3.0446978 0 1000800 -3.0449579 -3.0449579 0.016831928 0.3108628 -0.040176309 -0.22019071 -3.0449579 0 1000900 -3.0449608 -3.0449608 -0.047223549 -0.11380565 0.091870508 -0.11973551 -3.0449608 0 1001000 -3.0449613 -3.0449613 -0.032804367 -0.030713901 0.010085311 -0.077784511 -3.0449613 0 1001100 -3.0449613 -3.0449613 0.0052942077 0.00385956 0.029254293 -0.01723123 -3.0449613 0 1001200 -3.0449613 -3.0449613 -0.0031537727 -0.0073395032 -0.00096099333 -0.0011608217 -3.0449613 0 1001300 -3.0449613 -3.0449613 0.0022888049 0.0027089727 0.0017080413 0.0024494008 -3.0449613 0 1001400 -3.0449613 -3.0449613 -0.00014728109 0.00023327698 -0.00013160324 -0.00054351701 -3.0449613 0 1001440 -3.0449613 -3.0449613 -1.4050781e-05 0.00038443747 1.8392314e-05 -0.00044498213 -3.0449613 0 Loop time of 13.0554 on 1 procs for 704 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 = -3.04469775551 -3.04496134268 -3.04496134268 Force two-norm initial, final = 0.0376952 8.14394e-07 Force max component initial, final = 0.036435 6.10186e-07 Final line search alpha, max atom move = 1 6.10186e-07 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.766 | 12.766 | 12.766 | 0.0 | 97.78 Neigh | 0.015157 | 0.015157 | 0.015157 | 0.0 | 0.12 Comm | 0.073802 | 0.073802 | 0.073802 | 0.0 | 0.57 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.01 Other | | 0.1996 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146646 ave 146646 max 146646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146646 Ave neighs/atom = 1264.19 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 : 1001440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001440 -3.0429392 -3.0429392 7.6795732 -0.89261254 0.11318216 23.81815 -3.0429392 0 1001500 -3.0431472 -3.0431472 0.45187815 1.5874757 0.96868122 -1.2005225 -3.0431472 0 1001600 -3.0431512 -3.0431512 0.058249347 -0.047130464 -0.014760275 0.23663878 -3.0431512 0 1001700 -3.0431513 -3.0431513 -0.012511597 -0.014866763 -0.014185644 -0.0084823849 -3.0431513 0 1001800 -3.0431513 -3.0431513 -0.0013716012 -0.0036322173 -0.00077003893 0.00028745264 -3.0431513 0 1001900 -3.0431513 -3.0431513 -0.0038681167 -0.001067608 -0.0043880575 -0.0061486847 -3.0431513 0 1002000 -3.0431513 -3.0431513 -0.00012488447 0.00051955352 -0.0008404258 -5.3781118e-05 -3.0431513 0 1002100 -3.0431513 -3.0431513 0.00010386245 7.8001021e-05 7.1364683e-05 0.00016222164 -3.0431513 0 1002163 -3.0431513 -3.0431513 -7.0528713e-06 8.286634e-06 -3.7113289e-05 7.6680409e-06 -3.0431513 0 Loop time of 13.3941 on 1 procs for 723 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 = -3.04293923061 -3.04315129527 -3.04315129527 Force two-norm initial, final = 0.0337998 5.68384e-08 Force max component initial, final = 0.0326804 5.09459e-08 Final line search alpha, max atom move = 0.5 2.5473e-08 Iterations, force evaluations = 723 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.098 | 13.098 | 13.098 | 0.0 | 97.79 Neigh | 0.013579 | 0.013579 | 0.013579 | 0.0 | 0.10 Comm | 0.076041 | 0.076041 | 0.076041 | 0.0 | 0.57 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.01 Other | | 0.2055 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146579 ave 146579 max 146579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146579 Ave neighs/atom = 1263.61 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 : 1002163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002163 -3.0435263 -3.0435263 -1.4507294 -0.29788049 0.466657 -4.5209648 -3.0435263 0 1002200 -3.0435349 -3.0435349 0.28153272 0.35192486 0.13343803 0.35923526 -3.0435349 0 1002300 -3.0435353 -3.0435353 0.0089245136 0.0052818601 0.0052656664 0.016226014 -3.0435353 0 1002400 -3.0435353 -3.0435353 -0.0019773552 0.0011146514 0.0009726169 -0.0080193339 -3.0435353 0 1002500 -3.0435353 -3.0435353 2.3738432e-06 -2.5268696e-06 -1.2196606e-06 1.086806e-05 -3.0435353 0 1002550 -3.0435353 -3.0435353 -4.5650645e-05 -9.4149729e-05 -2.4796162e-05 -1.8006043e-05 -3.0435353 0 Loop time of 7.08556 on 1 procs for 387 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 = -3.0435263485 -3.04353525541 -3.04353525541 Force two-norm initial, final = 0.00645312 1.36666e-07 Force max component initial, final = 0.00620636 1.29235e-07 Final line search alpha, max atom move = 1 1.29235e-07 Iterations, force evaluations = 387 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9367 | 6.9367 | 6.9367 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039665 | 0.039665 | 0.039665 | 0.0 | 0.56 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.01 Other | | 0.1086 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146583 ave 146583 max 146583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146583 Ave neighs/atom = 1263.65 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 : 1002550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002550 -3.0418211 -3.0418211 6.5602677 -1.1559416 0.26672497 20.57002 -3.0418211 0 1002600 -3.0419766 -3.0419766 -0.49248194 0.36425682 -1.3359067 -0.50579596 -3.0419766 0 1002700 -3.0419806 -3.0419806 0.21229048 0.041430797 0.2370597 0.35838094 -3.0419806 0 1002800 -3.041981 -3.041981 -0.00045025163 0.0067013068 0.094633926 -0.10268599 -3.041981 0 1002900 -3.0419812 -3.0419812 -0.053736741 -0.0084667848 -0.094773257 -0.057970182 -3.0419812 0 1003000 -3.0419812 -3.0419812 -0.0085358684 -0.0067520083 -0.019555824 0.00070022681 -3.0419812 0 1003100 -3.0419812 -3.0419812 -0.00024519464 -0.00069026655 -0.00022826151 0.00018294415 -3.0419812 0 1003200 -3.0419812 -3.0419812 -2.5626411e-05 -9.4213623e-05 4.2948724e-06 1.3039517e-05 -3.0419812 0 1003257 -3.0419812 -3.0419812 8.7011691e-07 1.0791584e-06 6.7539911e-07 8.5579324e-07 -3.0419812 0 Loop time of 12.95 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04182114437 -3.04198120216 -3.04198120216 Force two-norm initial, final = 0.0292138 2.14793e-08 Force max component initial, final = 0.0282352 4.32442e-09 Final line search alpha, max atom move = 0.5 2.16221e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.668 | 12.668 | 12.668 | 0.0 | 97.82 Neigh | 0.011556 | 0.011556 | 0.011556 | 0.0 | 0.09 Comm | 0.072904 | 0.072904 | 0.072904 | 0.0 | 0.56 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.01 Other | | 0.1962 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146578 ave 146578 max 146578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146578 Ave neighs/atom = 1263.6 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 : 1003257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003257 -3.040567 -3.040567 5.4732381 -1.1949932 0.25094676 17.363761 -3.040567 0 1003300 -3.0406765 -3.0406765 -0.063791625 -1.0687233 0.24479275 0.63255571 -3.0406765 0 1003400 -3.0406821 -3.0406821 0.035574962 0.018090803 0.033362397 0.055271687 -3.0406821 0 1003500 -3.0406822 -3.0406822 -0.027666516 -0.028262211 -0.053322386 -0.0014149522 -3.0406822 0 1003600 -3.0406822 -3.0406822 0.0013080689 0.0022247389 0.0062120715 -0.0045126038 -3.0406822 0 1003700 -3.0406822 -3.0406822 -5.1822297e-06 0.0002482901 0.0015707057 -0.0018345425 -3.0406822 0 1003800 -3.0406822 -3.0406822 -4.9406735e-06 7.9150045e-06 1.2541722e-05 -3.5278746e-05 -3.0406822 0 1003900 -3.0406822 -3.0406822 -1.7747686e-06 7.5743775e-07 -1.5784741e-06 -4.5032694e-06 -3.0406822 0 1003995 -3.0406822 -3.0406822 -1.8332565e-08 1.1334044e-07 -1.4459243e-07 -2.3745699e-08 -3.0406822 0 Loop time of 14.0092 on 1 procs for 738 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04056700101 -3.04068222346 -3.04068222346 Force two-norm initial, final = 0.0246747 2.6949e-10 Force max component initial, final = 0.0238451 1.98635e-10 Final line search alpha, max atom move = 0.5 9.93174e-11 Iterations, force evaluations = 738 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.704 | 13.704 | 13.704 | 0.0 | 97.82 Neigh | 0.012848 | 0.012848 | 0.012848 | 0.0 | 0.09 Comm | 0.078824 | 0.078824 | 0.078824 | 0.0 | 0.56 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.01 Other | | 0.2122 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146546 ave 146546 max 146546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146546 Ave neighs/atom = 1263.33 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 : 1003995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003995 -3.0395541 -3.0395541 4.4234759 -1.0888392 0.22001579 14.139251 -3.0395541 0 1004000 -3.0396045 -3.0396045 -5.2331053 -2.534678 -1.902094 -11.262544 -3.0396045 0 1004100 -3.03963 -3.03963 0.78981416 0.56033942 0.9613164 0.84778665 -3.03963 0 1004200 -3.0396315 -3.0396315 -0.13523496 -0.071046825 -0.20740219 -0.12725586 -3.0396315 0 1004300 -3.0396315 -3.0396315 0.020392907 0.06214688 -0.013212823 0.012244665 -3.0396315 0 1004400 -3.0396315 -3.0396315 -0.015584248 -0.032834074 -0.027611949 0.013693278 -3.0396315 0 1004500 -3.0396316 -3.0396316 -0.0093614014 -0.015379913 -0.0149522 0.0022479085 -3.0396316 0 1004600 -3.0396316 -3.0396316 -0.00083760871 -0.0015205311 -0.0017547677 0.00076247273 -3.0396316 0 1004700 -3.0396316 -3.0396316 7.8143948e-05 -0.00014059542 0.00023701958 0.00013800769 -3.0396316 0 1004775 -3.0396316 -3.0396316 1.9081658e-05 9.0499466e-06 -5.8377493e-06 5.4032778e-05 -3.0396316 0 Loop time of 14.5234 on 1 procs for 780 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 = -3.03955408915 -3.03963155983 -3.03963155983 Force two-norm initial, final = 0.0201021 8.8066e-08 Force max component initial, final = 0.0194247 7.42312e-08 Final line search alpha, max atom move = 0.5 3.71156e-08 Iterations, force evaluations = 780 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.206 | 14.206 | 14.206 | 0.0 | 97.81 Neigh | 0.013675 | 0.013675 | 0.013675 | 0.0 | 0.09 Comm | 0.082171 | 0.082171 | 0.082171 | 0.0 | 0.57 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.01 Other | | 0.2205 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146444 ave 146444 max 146444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146444 Ave neighs/atom = 1262.45 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 : 1004775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004775 -3.0387716 -3.0387716 3.4089586 -0.92103585 0.18513509 10.962777 -3.0387716 0 1004800 -3.0388154 -3.0388154 -1.2562706 -0.69601636 -1.3869521 -1.6858433 -3.0388154 0 1004900 -3.0388191 -3.0388191 0.018046432 0.024294843 0.0093966862 0.020447768 -3.0388191 0 1005000 -3.0388191 -3.0388191 -0.0054957127 -0.0096159107 0.0057324613 -0.012603689 -3.0388191 0 1005100 -3.0388191 -3.0388191 7.5335809e-06 -2.0459914e-05 -8.7365189e-06 5.1797176e-05 -3.0388191 0 1005129 -3.0388191 -3.0388191 3.5210348e-06 -2.0584252e-05 6.7334697e-05 -3.6187341e-05 -3.0388191 0 Loop time of 6.6219 on 1 procs for 354 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03877157043 -3.03881912606 -3.03881912606 Force two-norm initial, final = 0.015596 1.2058e-07 Force max component initial, final = 0.0150658 9.25578e-08 Final line search alpha, max atom move = 0.5 4.62789e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.475 | 6.475 | 6.475 | 0.0 | 97.78 Neigh | 0.008744 | 0.008744 | 0.008744 | 0.0 | 0.13 Comm | 0.03703 | 0.03703 | 0.03703 | 0.0 | 0.56 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.01 Other | | 0.1006 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146424 ave 146424 max 146424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146424 Ave neighs/atom = 1262.28 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 : 1005129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005129 -3.0382094 -3.0382094 2.432488 -0.69730198 0.12528772 7.8694782 -3.0382094 0 1005200 -3.0382342 -3.0382342 -0.016736629 0.0620612 0.091199638 -0.20347072 -3.0382342 0 1005300 -3.0382348 -3.0382348 -0.044675945 -0.079501957 -0.090181737 0.035655859 -3.0382348 0 1005400 -3.0382348 -3.0382348 -0.0039551375 -0.002172979 -0.0096238299 -6.8603524e-05 -3.0382348 0 1005500 -3.0382348 -3.0382348 -0.00018893878 -0.00014788026 -0.00047220077 5.3264697e-05 -3.0382348 0 1005600 -3.0382348 -3.0382348 7.1473617e-05 4.3132551e-05 2.4572834e-05 0.00014671547 -3.0382348 0 1005700 -3.0382348 -3.0382348 7.6317981e-05 0.0001404502 0.00019602551 -0.00010752177 -3.0382348 0 1005800 -3.0382348 -3.0382348 -7.2764718e-07 -8.4934778e-07 2.8508151e-08 -1.3621019e-06 -3.0382348 0 1005835 -3.0382348 -3.0382348 -1.3793537e-09 -3.9698753e-11 -2.7667119e-09 -1.3316504e-09 -3.0382348 0 Loop time of 13.2991 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03820944394 -3.03823481826 -3.03823481826 Force two-norm initial, final = 0.0112052 2.24988e-10 Force max component initial, final = 0.0108176 5.92864e-11 Final line search alpha, max atom move = 0.5 2.96432e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.011 | 13.011 | 13.011 | 0.0 | 97.84 Neigh | 0.010139 | 0.010139 | 0.010139 | 0.0 | 0.08 Comm | 0.07458 | 0.07458 | 0.07458 | 0.0 | 0.56 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.01 Other | | 0.2021 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146389 ave 146389 max 146389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146389 Ave neighs/atom = 1261.97 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 : 1005835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005835 -3.0378599 -3.0378599 1.5063581 -0.44701629 0.083377523 4.8827131 -3.0378599 0 1005900 -3.0378702 -3.0378702 -0.061973501 -0.09808606 -0.043777802 -0.044056642 -3.0378702 0 1006000 -3.0378704 -3.0378704 0.083071817 0.050329378 0.082432862 0.11645321 -3.0378704 0 1006100 -3.0378705 -3.0378705 -0.00092796858 -0.00071784259 -0.00018768852 -0.0018783746 -3.0378705 0 1006200 -3.0378705 -3.0378705 -0.00032084577 7.5788456e-05 -0.00029721996 -0.00074110579 -3.0378705 0 1006233 -3.0378705 -3.0378705 2.0005822e-05 4.17373e-06 1.802709e-05 3.7816647e-05 -3.0378705 0 Loop time of 7.36852 on 1 procs for 398 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03785990506 -3.03787045503 -3.03787045503 Force two-norm initial, final = 0.00696734 9.24229e-08 Force max component initial, final = 0.00671321 5.1994e-08 Final line search alpha, max atom move = 1 5.1994e-08 Iterations, force evaluations = 398 793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2138 | 7.2138 | 7.2138 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041221 | 0.041221 | 0.041221 | 0.0 | 0.56 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.01 Other | | 0.1129 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146321 ave 146321 max 146321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146321 Ave neighs/atom = 1261.39 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 : 1006233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006233 -3.0377178 -3.0377178 0.62119659 -0.17674086 0.032425701 2.0079049 -3.0377178 0 1006300 -3.0377203 -3.0377203 -0.18363807 -0.15629595 -0.36539331 -0.029224966 -3.0377203 0 1006400 -3.0377204 -3.0377204 -0.0061735817 -0.024535393 -0.014255998 0.020270646 -3.0377204 0 1006500 -3.0377204 -3.0377204 0.005578506 -0.053591811 0.0087655037 0.061561826 -3.0377204 0 1006596 -3.0377204 -3.0377204 -4.832846e-06 -3.7426267e-06 -8.348005e-06 -2.4079065e-06 -3.0377204 0 Loop time of 6.72761 on 1 procs for 363 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 = -3.03771778396 -3.03772042481 -3.03772042481 Force two-norm initial, final = 0.00290545 8.70808e-08 Force max component initial, final = 0.00276099 2.09221e-08 Final line search alpha, max atom move = 0.5 1.04611e-08 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5868 | 6.5868 | 6.5868 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03782 | 0.03782 | 0.03782 | 0.0 | 0.56 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.01 Other | | 0.1024 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146306 ave 146306 max 146306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146306 Ave neighs/atom = 1261.26 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 : 1006596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006596 -3.0377814 -3.0377814 -0.25846763 0.07203302 -0.033964644 -0.81347127 -3.0377814 0 1006600 -3.0377822 -3.0377822 -0.027084811 0.0055873622 0.069053361 -0.15589516 -3.0377822 0 1006700 -3.0377826 -3.0377826 -0.0025218834 -0.015370148 -0.040260358 0.048064856 -3.0377826 0 1006800 -3.0377827 -3.0377827 0.003219723 0.0093004183 -0.024249201 0.024607952 -3.0377827 0 1006900 -3.0377827 -3.0377827 0.00089165312 0.0069027284 -0.0073155433 0.0030877743 -3.0377827 0 1007000 -3.0377827 -3.0377827 -0.0029899177 -0.0028915856 -0.002470886 -0.0036072816 -3.0377827 0 1007044 -3.0377827 -3.0377827 -0.00055720768 -0.00029553522 -0.00075146563 -0.00062462221 -3.0377827 0 Loop time of 8.34922 on 1 procs for 448 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 = -3.03778140294 -3.03778268177 -3.03778268177 Force two-norm initial, final = 0.00127098 1.56733e-06 Force max component initial, final = 0.00111863 1.03334e-06 Final line search alpha, max atom move = 1 1.03334e-06 Iterations, force evaluations = 448 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.174 | 8.174 | 8.174 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046653 | 0.046653 | 0.046653 | 0.0 | 0.56 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146313 ave 146313 max 146313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146313 Ave neighs/atom = 1261.32 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 : 1007044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007044 -3.0380516 -3.0380516 -1.0862458 0.33499872 -0.06846841 -3.5252678 -3.0380516 0 1007100 -3.0380576 -3.0380576 -0.02516363 -0.0020745949 -0.022076919 -0.051339376 -3.0380576 0 1007200 -3.0380578 -3.0380578 -0.0085000957 -0.015769661 -0.013109548 0.0033789224 -3.0380578 0 1007300 -3.0380578 -3.0380578 -0.024190403 -0.030630187 -0.039432098 -0.0025089241 -3.0380578 0 1007400 -3.0380578 -3.0380578 -0.0022331168 0.003054513 -0.011040107 0.0012862438 -3.0380578 0 1007500 -3.0380578 -3.0380578 -3.8422915e-05 -8.385028e-05 6.3464646e-05 -9.4883109e-05 -3.0380578 0 1007600 -3.0380578 -3.0380578 5.6560941e-05 1.6176174e-05 9.7652581e-05 5.5854067e-05 -3.0380578 0 1007700 -3.0380578 -3.0380578 2.0747268e-07 -1.7808895e-06 2.3734451e-06 2.9862441e-08 -3.0380578 0 1007760 -3.0380578 -3.0380578 5.9211845e-09 -3.4288544e-09 6.28128e-09 1.4911128e-08 -3.0380578 0 Loop time of 13.5091 on 1 procs for 716 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03805158947 -3.03805784171 -3.03805784171 Force two-norm initial, final = 0.00504164 3.71235e-10 Force max component initial, final = 0.00484759 8.14296e-11 Final line search alpha, max atom move = 0.5 4.07148e-11 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.227 | 13.227 | 13.227 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07544 | 0.07544 | 0.07544 | 0.0 | 0.56 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.01 Other | | 0.2057 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146377 ave 146377 max 146377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146377 Ave neighs/atom = 1261.87 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 : 1007760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007760 -3.0385326 -3.0385326 -1.9135315 0.5649805 -0.11078783 -6.1947873 -3.0385326 0 1007800 -3.0385483 -3.0385483 0.41564481 0.4715527 0.47456465 0.30081707 -3.0385483 0 1007900 -3.0385498 -3.0385498 0.11520443 0.17234744 0.22511712 -0.051851287 -3.0385498 0 1008000 -3.0385501 -3.0385501 0.0045641976 0.05270214 0.045866469 -0.084876016 -3.0385501 0 1008100 -3.0385501 -3.0385501 -0.028422005 0.0069209991 -0.011892517 -0.080294498 -3.0385501 0 1008200 -3.0385501 -3.0385501 -0.034546021 -0.054442372 -0.021686037 -0.027509654 -3.0385501 0 1008300 -3.0385501 -3.0385501 -0.003768149 0.00081848679 -0.0026922819 -0.0094306519 -3.0385501 0 1008400 -3.0385501 -3.0385501 -0.00031684668 0.0035107374 -0.0017332997 -0.0027279778 -3.0385501 0 1008500 -3.0385501 -3.0385501 2.1820235e-07 1.95174e-05 -7.2610496e-06 -1.1601743e-05 -3.0385501 0 1008501 -3.0385501 -3.0385501 2.1820235e-07 1.95174e-05 -7.2610496e-06 -1.1601743e-05 -3.0385501 0 Loop time of 13.6143 on 1 procs for 741 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 = -3.03853263078 -3.038550148 -3.038550148 Force two-norm initial, final = 0.00882453 3.10168e-07 Force max component initial, final = 0.00851766 5.16995e-08 Final line search alpha, max atom move = 0.5 2.58498e-08 Iterations, force evaluations = 741 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.324 | 13.324 | 13.324 | 0.0 | 97.87 Neigh | 0.0050242 | 0.0050242 | 0.0050242 | 0.0 | 0.04 Comm | 0.076577 | 0.076577 | 0.076577 | 0.0 | 0.56 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.01 Other | | 0.2074 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146564 ave 146564 max 146564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146564 Ave neighs/atom = 1263.48 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008501 -3.0392316 -3.0392316 -2.7402985 0.74759977 -0.16283829 -8.8056569 -3.0392316 0 1008600 -3.0392666 -3.0392666 0.0076499995 0.021741024 0.017651558 -0.016442584 -3.0392666 0 1008700 -3.0392667 -3.0392667 -0.0055249757 0.013993846 0.011745395 -0.042314168 -3.0392667 0 1008800 -3.0392667 -3.0392667 -0.0018064156 -0.00068402352 -0.00012056081 -0.0046146625 -3.0392667 0 1008854 -3.0392667 -3.0392667 3.202409e-05 1.2586444e-05 -1.3409466e-06 8.4826772e-05 -3.0392667 0 Loop time of 6.47374 on 1 procs for 353 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 = -3.03923161872 -3.03926671739 -3.03926671739 Force two-norm initial, final = 0.0125282 2.70519e-07 Force max component initial, final = 0.0121056 1.16615e-07 Final line search alpha, max atom move = 0.5 5.83076e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.335 | 6.335 | 6.335 | 0.0 | 97.86 Neigh | 0.0041649 | 0.0041649 | 0.0041649 | 0.0 | 0.06 Comm | 0.03666 | 0.03666 | 0.03666 | 0.0 | 0.57 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.01 Other | | 0.09746 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146652 ave 146652 max 146652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146652 Ave neighs/atom = 1264.24 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008854 -3.0401581 -3.0401581 -3.5638328 0.88761577 -0.19809618 -11.381018 -3.0401581 0 1008900 -3.0402144 -3.0402144 0.99456819 1.5944179 0.25327022 1.1360164 -3.0402144 0 1009000 -3.040217 -3.040217 -0.12701209 -0.086241103 -0.064984476 -0.22981068 -3.040217 0 1009100 -3.0402172 -3.0402172 -0.0023978336 0.022525361 -0.031004226 0.0012853635 -3.0402172 0 1009200 -3.0402172 -3.0402172 0.042316879 -0.013346799 0.077754883 0.062542552 -3.0402172 0 1009300 -3.0402172 -3.0402172 -0.0066633354 -0.0065655854 -0.0060013823 -0.0074230385 -3.0402172 0 1009400 -3.0402172 -3.0402172 -0.00014968336 0.00014964936 5.453797e-05 -0.00065323743 -3.0402172 0 1009425 -3.0402172 -3.0402172 -1.902382e-05 -2.6252928e-05 -2.3514146e-05 -7.3043855e-06 -3.0402172 0 Loop time of 10.5489 on 1 procs for 571 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04015809193 -3.04021720145 -3.04021720145 Force two-norm initial, final = 0.0161789 5.92599e-08 Force max component initial, final = 0.0156424 3.60709e-08 Final line search alpha, max atom move = 1 3.60709e-08 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.325 | 10.325 | 10.325 | 0.0 | 97.88 Neigh | 0.0042021 | 0.0042021 | 0.0042021 | 0.0 | 0.04 Comm | 0.059682 | 0.059682 | 0.059682 | 0.0 | 0.57 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.01 Other | | 0.1593 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146706 ave 146706 max 146706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146706 Ave neighs/atom = 1264.71 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009425 -3.0413225 -3.0413225 -4.37448 0.96995738 -0.22313114 -13.870266 -3.0413225 0 1009500 -3.0414115 -3.0414115 -0.31649531 -0.084766669 -0.67929807 -0.18542118 -3.0414115 0 1009600 -3.0414118 -3.0414118 -0.091282895 -0.0037583709 -0.1215571 -0.14853322 -3.0414118 0 1009700 -3.0414118 -3.0414118 -0.0088144439 -0.007124702 -0.0029760582 -0.016342571 -3.0414118 0 1009800 -3.0414118 -3.0414118 -0.001841034 -0.00035107731 -0.0032376171 -0.0019344077 -3.0414118 0 1009900 -3.0414118 -3.0414118 0.00030010885 -0.00033829314 0.00083650611 0.00040211359 -3.0414118 0 1010000 -3.0414118 -3.0414118 -1.4179208e-05 8.1176216e-05 -9.8582143e-05 -2.5131697e-05 -3.0414118 0 1010100 -3.0414118 -3.0414118 1.5095167e-06 -9.2765915e-05 9.0119987e-05 7.1744781e-06 -3.0414118 0 1010129 -3.0414118 -3.0414118 1.4244497e-06 -1.4139321e-06 4.6356913e-06 1.0515898e-06 -3.0414118 0 Loop time of 13.0702 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04132249703 -3.0414118479 -3.0414118479 Force two-norm initial, final = 0.019707 1.92326e-08 Force max component initial, final = 0.019058 6.36741e-09 Final line search alpha, max atom move = 0.5 3.1837e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.791 | 12.791 | 12.791 | 0.0 | 97.87 Neigh | 0.0041921 | 0.0041921 | 0.0041921 | 0.0 | 0.03 Comm | 0.073422 | 0.073422 | 0.073422 | 0.0 | 0.56 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.01 Other | | 0.2001 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146779 ave 146779 max 146779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146779 Ave neighs/atom = 1265.34 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 : 1010129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010129 -3.0427338 -3.0427338 -5.1908967 0.95914671 -0.23589749 -16.295939 -3.0427338 0 1010200 -3.0428586 -3.0428586 -0.039150724 -0.024314648 -0.056710142 -0.036427383 -3.0428586 0 1010300 -3.0428592 -3.0428592 0.033172631 -0.06428464 0.099230854 0.06457168 -3.0428592 0 1010400 -3.0428593 -3.0428593 0.00024150681 0.0016407099 0.00056143675 -0.0014776262 -3.0428593 0 1010500 -3.0428593 -3.0428593 -0.00073747574 -0.001200454 -0.0011883807 0.00017640748 -3.0428593 0 1010546 -3.0428593 -3.0428593 0.00036586604 0.00049429636 0.00045495514 0.00014834662 -3.0428593 0 Loop time of 7.78116 on 1 procs for 417 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04273383996 -3.04285927252 -3.04285927252 Force two-norm initial, final = 0.0231375 9.69579e-07 Force max component initial, final = 0.0223826 6.78588e-07 Final line search alpha, max atom move = 1 6.78588e-07 Iterations, force evaluations = 417 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6033 | 7.6033 | 7.6033 | 0.0 | 97.71 Neigh | 0.014332 | 0.014332 | 0.014332 | 0.0 | 0.18 Comm | 0.044316 | 0.044316 | 0.044316 | 0.0 | 0.57 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.01 Other | | 0.1186 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146740 ave 146740 max 146740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146740 Ave neighs/atom = 1265 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 : 1010546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010546 -3.0443964 -3.0443964 -5.983461 0.82136226 -0.22635859 -18.545387 -3.0443964 0 1010600 -3.0445574 -3.0445574 0.024314009 0.30082403 -0.17109046 -0.056791549 -3.0445574 0 1010700 -3.044562 -3.044562 -0.16530607 -0.2874717 -0.068968916 -0.13947759 -3.044562 0 1010800 -3.0445621 -3.0445621 0.011502312 0.0033243808 0.018079166 0.013103388 -3.0445621 0 1010900 -3.0445621 -3.0445621 2.1014489e-06 1.1007018e-05 -1.4234297e-05 9.5316265e-06 -3.0445621 0 1010965 -3.0445621 -3.0445621 2.7671499e-05 5.3358e-05 8.0516344e-06 2.1604864e-05 -3.0445621 0 Loop time of 7.73787 on 1 procs for 419 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04439635624 -3.04456212034 -3.04456212034 Force two-norm initial, final = 0.0263151 1.18023e-07 Force max component initial, final = 0.0254612 7.32144e-08 Final line search alpha, max atom move = 0.5 3.66072e-08 Iterations, force evaluations = 419 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5669 | 7.5669 | 7.5669 | 0.0 | 97.79 Neigh | 0.0092511 | 0.0092511 | 0.0092511 | 0.0 | 0.12 Comm | 0.044116 | 0.044116 | 0.044116 | 0.0 | 0.57 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.01 Other | | 0.117 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146801 ave 146801 max 146801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146801 Ave neighs/atom = 1265.53 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 : 1010965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010965 -3.0463022 -3.0463022 -6.6855067 0.55932795 -0.15524698 -20.460601 -3.0463022 0 1011000 -3.0464922 -3.0464922 -0.52262679 -0.82432206 -0.22764575 -0.51591255 -3.0464922 0 1011100 -3.0465079 -3.0465079 -0.20053558 -0.046281718 -0.34208418 -0.21324084 -3.0465079 0 1011200 -3.0465084 -3.0465084 0.022671727 0.074814659 -0.059243723 0.052444246 -3.0465084 0 1011300 -3.0465084 -3.0465084 0.10501659 0.15414073 0.039068354 0.12184069 -3.0465084 0 1011400 -3.0465085 -3.0465085 0.0063872873 -0.011270977 -0.016130177 0.046563015 -3.0465085 0 1011500 -3.0465085 -3.0465085 0.0067585317 0.0050517929 0.005589902 0.0096339004 -3.0465085 0 1011600 -3.0465085 -3.0465085 -8.5118062e-05 0.00052057119 0.00025821903 -0.0010341444 -3.0465085 0 1011700 -3.0465085 -3.0465085 0.00053234897 0.00048530782 0.00081134138 0.0003003977 -3.0465085 0 1011800 -3.0465085 -3.0465085 0.0001270187 1.3481052e-05 0.0002313979 0.00013617716 -3.0465085 0 1011895 -3.0465085 -3.0465085 -8.5634972e-05 -0.00028662113 0.00013620506 -0.00010648885 -3.0465085 0 Loop time of 17.4574 on 1 procs for 930 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 = -3.04630219805 -3.04650845649 -3.04650845649 Force two-norm initial, final = 0.0290226 4.66086e-07 Force max component initial, final = 0.0280767 3.93063e-07 Final line search alpha, max atom move = 1 3.93063e-07 Iterations, force evaluations = 930 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.083 | 17.083 | 17.083 | 0.0 | 97.86 Neigh | 0.010595 | 0.010595 | 0.010595 | 0.0 | 0.06 Comm | 0.097912 | 0.097912 | 0.097912 | 0.0 | 0.56 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.01 Other | | 0.2643 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146903 ave 146903 max 146903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146903 Ave neighs/atom = 1266.41 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 : 1011895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011895 -3.0484176 -3.0484176 -7.2401325 0.14003114 -0.010717108 -21.849711 -3.0484176 0 1011900 -3.0485775 -3.0485775 2.2422615 3.8001848 4.4709856 -1.544386 -3.0485775 0 1012000 -3.0486495 -3.0486495 -0.31972589 0.01191407 -1.0272035 0.056111759 -3.0486495 0 1012100 -3.0486562 -3.0486562 0.23560302 0.45698734 0.45356891 -0.2037472 -3.0486562 0 1012200 -3.0486572 -3.0486572 0.0038262562 -0.032728436 -0.24155796 0.28576516 -3.0486572 0 1012300 -3.0486576 -3.0486576 0.040925774 0.087887939 0.095968865 -0.061079481 -3.0486576 0 1012400 -3.0486576 -3.0486576 -0.016912603 -0.022151435 -0.019324659 -0.0092617139 -3.0486576 0 1012500 -3.0486576 -3.0486576 0.019530017 0.024287964 0.016453947 0.01784814 -3.0486576 0 1012600 -3.0486576 -3.0486576 4.2105524e-05 7.2889271e-05 -5.2824442e-06 5.8709745e-05 -3.0486576 0 1012700 -3.0486576 -3.0486576 0.0028969956 0.0017136464 0.0049682831 0.0020090573 -3.0486576 0 1012800 -3.0486576 -3.0486576 0.00026299214 0.00032159734 -0.0003635466 0.00083092566 -3.0486576 0 1012900 -3.0486576 -3.0486576 -0.00010807402 -5.9928099e-05 -0.00021442263 -4.9871318e-05 -3.0486576 0 1012962 -3.0486576 -3.0486576 1.1321769e-06 1.0750214e-06 1.2896881e-06 1.0318213e-06 -3.0486576 0 Loop time of 19.9727 on 1 procs for 1067 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04841756661 -3.04865763481 -3.04865763481 Force two-norm initial, final = 0.0309907 1.32221e-08 Force max component initial, final = 0.0299667 2.77365e-09 Final line search alpha, max atom move = 0.5 1.38683e-09 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.541 | 19.541 | 19.541 | 0.0 | 97.84 Neigh | 0.01613 | 0.01613 | 0.01613 | 0.0 | 0.08 Comm | 0.11211 | 0.11211 | 0.11211 | 0.0 | 0.56 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.01 Other | | 0.302 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147004 ave 147004 max 147004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147004 Ave neighs/atom = 1267.28 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 : 1012962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012962 -3.0506655 -3.0506655 -7.5213564 -0.49224909 0.25498387 -22.326804 -3.0506655 0 1013000 -3.0508948 -3.0508948 -0.1626443 -1.3574134 3.5116671 -2.6421866 -3.0508948 0 1013100 -3.0509169 -3.0509169 -0.58177186 -0.879835 0.036716625 -0.9021972 -3.0509169 0 1013200 -3.0509209 -3.0509209 0.13125836 0.22887334 0.16178615 0.0031155829 -3.0509209 0 1013300 -3.050921 -3.050921 -0.05335766 -0.050724818 -0.11078255 0.0014343841 -3.050921 0 1013400 -3.0509211 -3.0509211 0.0088026362 0.012661638 0.01210689 0.0016393799 -3.0509211 0 1013500 -3.0509211 -3.0509211 0.015853722 0.021164476 0.02277346 0.0036232286 -3.0509211 0 1013600 -3.0509211 -3.0509211 9.7431489e-05 0.00015674577 0.00016323294 -2.7684241e-05 -3.0509211 0 1013689 -3.0509211 -3.0509211 2.8232801e-05 1.2405946e-05 5.9051213e-05 1.3241245e-05 -3.0509211 0 Loop time of 13.4731 on 1 procs for 727 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05066547949 -3.05092108585 -3.05092108585 Force two-norm initial, final = 0.0316883 9.62968e-08 Force max component initial, final = 0.0306035 8.08995e-08 Final line search alpha, max atom move = 1 8.08995e-08 Iterations, force evaluations = 727 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.176 | 13.176 | 13.176 | 0.0 | 97.80 Neigh | 0.015543 | 0.015543 | 0.015543 | 0.0 | 0.12 Comm | 0.076262 | 0.076262 | 0.076262 | 0.0 | 0.57 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.01 Other | | 0.2041 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147177 ave 147177 max 147177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147177 Ave neighs/atom = 1268.77 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013689 -3.0529025 -3.0529025 -7.3330619 -1.3182191 0.70407853 -21.385045 -3.0529025 0 1013700 -3.0530826 -3.0530826 -3.9672257 0.31608104 -7.5079969 -4.7097613 -3.0530826 0 1013800 -3.0531355 -3.0531355 0.49952703 0.61695215 0.29985646 0.58177249 -3.0531355 0 1013900 -3.05314 -3.05314 0.076486793 0.23297902 0.17327498 -0.17679362 -3.05314 0 1014000 -3.0531407 -3.0531407 0.0024117847 -0.089598391 -0.027690382 0.12452413 -3.0531407 0 1014100 -3.0531409 -3.0531409 0.021405436 0.051835118 8.9051853e-05 0.012292138 -3.0531409 0 1014200 -3.0531409 -3.0531409 -0.0026940161 0.010104959 0.0080555623 -0.02624257 -3.0531409 0 1014300 -3.0531409 -3.0531409 -0.0011593622 -0.00095578613 9.4244559e-05 -0.002616545 -3.0531409 0 1014393 -3.0531409 -3.0531409 -2.6523413e-06 -3.3070514e-06 -9.2901687e-07 -3.7209557e-06 -3.0531409 0 Loop time of 13.3255 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05290247213 -3.05314094125 -3.05314094125 Force two-norm initial, final = 0.0304293 1.67005e-08 Force max component initial, final = 0.0292959 5.09788e-09 Final line search alpha, max atom move = 0.5 2.54894e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.031 | 13.031 | 13.031 | 0.0 | 97.79 Neigh | 0.015775 | 0.015775 | 0.015775 | 0.0 | 0.12 Comm | 0.075385 | 0.075385 | 0.075385 | 0.0 | 0.57 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.01 Other | | 0.2027 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147111 ave 147111 max 147111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147111 Ave neighs/atom = 1268.2 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 : 1014393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014393 -3.0549031 -3.0549031 -6.4640785 -2.2859643 1.3896779 -18.495949 -3.0549031 0 1014400 -3.0550256 -3.0550256 0.9250265 -0.85544484 1.3647011 2.2658232 -3.0550256 0 1014500 -3.0550827 -3.0550827 -0.086600997 -0.078549708 0.14558231 -0.3268356 -3.0550827 0 1014600 -3.0550844 -3.0550844 0.0146469 0.19836306 -0.070466016 -0.083956348 -3.0550844 0 1014700 -3.0550845 -3.0550845 0.0020752641 0.0023592535 0.00065157686 0.0032149621 -3.0550845 0 1014748 -3.0550845 -3.0550845 -1.8102424e-06 -2.8366573e-06 -1.8497296e-06 -7.4434029e-07 -3.0550845 0 Loop time of 6.76102 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05490312871 -3.05508445023 -3.05508445023 Force two-norm initial, final = 0.0265364 2.86348e-07 Force max component initial, final = 0.0253246 6.29314e-08 Final line search alpha, max atom move = 0.5 3.14657e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6113 | 6.6113 | 6.6113 | 0.0 | 97.79 Neigh | 0.0093238 | 0.0093238 | 0.0093238 | 0.0 | 0.14 Comm | 0.037933 | 0.037933 | 0.037933 | 0.0 | 0.56 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.01 Other | | 0.1018 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147182 ave 147182 max 147182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147182 Ave neighs/atom = 1268.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014748 -3.056388 -3.056388 -4.7629251 -3.2639271 2.3024071 -13.327255 -3.056388 0 1014800 -3.0564832 -3.0564832 -0.79380087 -0.48945549 -1.1151141 -0.77683308 -3.0564832 0 1014900 -3.0564867 -3.0564867 -0.026314186 -0.076703837 -0.083103209 0.080864487 -3.0564867 0 1015000 -3.0564869 -3.0564869 -0.076561192 -0.049902668 -0.089487235 -0.090293672 -3.0564869 0 1015100 -3.0564869 -3.0564869 0.0035677832 -0.030925574 -0.018446483 0.060075406 -3.0564869 0 1015200 -3.0564869 -3.0564869 0.010216213 0.010879733 0.0051621643 0.014606741 -3.0564869 0 1015300 -3.0564869 -3.0564869 0.00052896388 -0.00011619393 -0.0030383067 0.0047413923 -3.0564869 0 1015338 -3.0564869 -3.0564869 0.00051629662 0.00036239869 0.00059713967 0.00058935151 -3.0564869 0 Loop time of 10.9501 on 1 procs for 590 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05638801459 -3.0564869484 -3.0564869484 Force two-norm initial, final = 0.0197567 1.25507e-06 Force max component initial, final = 0.0182395 8.16902e-07 Final line search alpha, max atom move = 1 8.16902e-07 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.714 | 10.714 | 10.714 | 0.0 | 97.84 Neigh | 0.010064 | 0.010064 | 0.010064 | 0.0 | 0.09 Comm | 0.061616 | 0.061616 | 0.061616 | 0.0 | 0.56 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.01 Other | | 0.164 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 1015338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015338 -3.0571216 -3.0571216 -2.3486138 -4.0395988 3.3126386 -6.3188811 -3.0571216 0 1015400 -3.0571508 -3.0571508 0.086502449 0.11774057 0.26738943 -0.12562266 -3.0571508 0 1015500 -3.057152 -3.057152 0.028691747 0.25327177 0.15562286 -0.32281938 -3.057152 0 1015600 -3.0571522 -3.0571522 -0.015434066 0.041435796 0.011061971 -0.098799965 -3.0571522 0 1015700 -3.0571524 -3.0571524 -0.017165921 -0.0060898046 -0.020381476 -0.025026482 -3.0571524 0 1015800 -3.0571524 -3.0571524 -0.0029382261 -0.0050259937 -0.0045736574 0.00078497302 -3.0571524 0 1015900 -3.0571524 -3.0571524 -6.6894002e-05 -8.3066347e-05 0.00018423772 -0.00030185338 -3.0571524 0 1016000 -3.0571524 -3.0571524 3.9729141e-06 5.1774587e-06 4.5649571e-06 2.1763265e-06 -3.0571524 0 1016028 -3.0571524 -3.0571524 2.1154594e-06 1.3701495e-06 6.2420136e-06 -1.265785e-06 -3.0571524 0 Loop time of 12.9893 on 1 procs for 690 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 = -3.05712156588 -3.05715236514 -3.05715236514 Force two-norm initial, final = 0.0116017 9.62557e-09 Force max component initial, final = 0.00864525 8.53751e-09 Final line search alpha, max atom move = 0.5 4.26876e-09 Iterations, force evaluations = 690 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.713 | 12.713 | 12.713 | 0.0 | 97.87 Neigh | 0.0099747 | 0.0099747 | 0.0099747 | 0.0 | 0.08 Comm | 0.071787 | 0.071787 | 0.071787 | 0.0 | 0.55 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.01 Other | | 0.1939 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 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 : 1016028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016028 -3.0570442 -3.0570442 0.33414595 -4.4141064 4.1924458 1.2240985 -3.0570442 0 1016100 -3.0570539 -3.0570539 -0.0026633339 -0.042006122 -0.053350575 0.087366696 -3.0570539 0 1016200 -3.0570542 -3.0570542 -0.033487211 -0.096019838 -0.08629713 0.081855335 -3.0570542 0 1016300 -3.0570542 -3.0570542 -0.011806412 -0.0050918041 -0.0066451592 -0.023682272 -3.0570542 0 1016400 -3.0570542 -3.0570542 0.0010408946 0.0016625436 -0.0002083375 0.0016684776 -3.0570542 0 1016500 -3.0570542 -3.0570542 7.3353083e-06 9.0086295e-06 1.8087258e-05 -5.0899625e-06 -3.0570542 0 1016577 -3.0570542 -3.0570542 -1.547022e-08 -3.8963678e-08 -1.6360191e-08 8.9132103e-09 -3.0570542 0 Loop time of 10.3085 on 1 procs for 549 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05704418473 -3.05705424479 -3.05705424479 Force two-norm initial, final = 0.00866143 6.04745e-11 Force max component initial, final = 0.00603833 5.33121e-11 Final line search alpha, max atom move = 1 5.33121e-11 Iterations, force evaluations = 549 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.096 | 10.096 | 10.096 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056946 | 0.056946 | 0.056946 | 0.0 | 0.55 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.01 Other | | 0.1549 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147378 ave 147378 max 147378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147378 Ave neighs/atom = 1270.5 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 : 1016577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016577 -3.0563147 -3.0563147 2.606205 -4.4018168 4.6867232 7.5337085 -3.0563147 0 1016600 -3.0563426 -3.0563426 0.451884 0.074063163 0.89109965 0.39048919 -3.0563426 0 1016700 -3.0563453 -3.0563453 0.20019341 -0.10397123 0.2490099 0.45554157 -3.0563453 0 1016800 -3.0563457 -3.0563457 0.082730855 0.10169968 0.044669888 0.101823 -3.0563457 0 1016900 -3.0563457 -3.0563457 0.0014251448 0.081358346 -0.066615311 -0.0104676 -3.0563457 0 1017000 -3.0563458 -3.0563458 0.0088236276 -0.0053996913 0.02191137 0.0099592035 -3.0563458 0 1017100 -3.0563458 -3.0563458 9.4848282e-06 3.0166552e-05 -6.2006179e-06 4.4885507e-06 -3.0563458 0 1017183 -3.0563458 -3.0563458 -1.8313337e-06 -4.8395826e-06 1.8874557e-06 -2.5418743e-06 -3.0563458 0 Loop time of 11.6357 on 1 procs for 606 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05631466171 -3.05634578439 -3.05634578439 Force two-norm initial, final = 0.0139106 2.76534e-08 Force max component initial, final = 0.010306 6.62291e-09 Final line search alpha, max atom move = 1 6.62291e-09 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.391 | 11.391 | 11.391 | 0.0 | 97.90 Neigh | 0.0042119 | 0.0042119 | 0.0042119 | 0.0 | 0.04 Comm | 0.06409 | 0.06409 | 0.06409 | 0.0 | 0.55 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.01 Other | | 0.1753 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147298 ave 147298 max 147298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147298 Ave neighs/atom = 1269.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017183 -3.0552104 -3.0552104 4.0485584 -4.1083692 4.7092589 11.544785 -3.0552104 0 1017200 -3.0552644 -3.0552644 -2.094595 -0.7976529 -3.3226696 -2.1634626 -3.0552644 0 1017300 -3.0552705 -3.0552705 0.13162708 -0.04285014 0.28688534 0.15084605 -3.0552705 0 1017400 -3.0552713 -3.0552713 0.0014953857 0.078049365 -0.073970239 0.00040703111 -3.0552713 0 1017500 -3.0552715 -3.0552715 -0.00034791931 0.053097231 -0.040952382 -0.013188607 -3.0552715 0 1017600 -3.0552715 -3.0552715 -0.0028099644 0.00036247947 0.0018380565 -0.010630429 -3.0552715 0 1017700 -3.0552715 -3.0552715 -0.0051876122 -0.0032669899 -0.0034210325 -0.0088748141 -3.0552715 0 1017800 -3.0552715 -3.0552715 -8.4702891e-05 -0.0015320261 -0.00029561207 0.0015735295 -3.0552715 0 1017900 -3.0552715 -3.0552715 4.5014602e-05 -0.0048213769 -0.0058264916 0.010782912 -3.0552715 0 1018000 -3.0552715 -3.0552715 0.00099365516 0.0022302368 0.0015096199 -0.00075889118 -3.0552715 0 1018100 -3.0552715 -3.0552715 -0.00021919476 -0.00032466193 -0.00024220341 -9.0718947e-05 -3.0552715 0 1018125 -3.0552715 -3.0552715 -0.00021142619 -0.00023213596 -0.00016885406 -0.00023328856 -3.0552715 0 Loop time of 17.5202 on 1 procs for 942 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 = -3.05521041533 -3.0552715278 -3.0552715278 Force two-norm initial, final = 0.018516 5.22346e-07 Force max component initial, final = 0.0157955 3.19164e-07 Final line search alpha, max atom move = 1 3.19164e-07 Iterations, force evaluations = 942 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.146 | 17.146 | 17.146 | 0.0 | 97.87 Neigh | 0.0098209 | 0.0098209 | 0.0098209 | 0.0 | 0.06 Comm | 0.098403 | 0.098403 | 0.098403 | 0.0 | 0.56 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.00 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.01 Other | | 0.2642 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147222 ave 147222 max 147222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147222 Ave neighs/atom = 1269.16 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 : 1018125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018125 -3.0539898 -3.0539898 4.6535478 -3.5656845 4.3738646 13.152463 -3.0539898 0 1018200 -3.0540637 -3.0540637 0.3630182 0.5994239 0.54933274 -0.05970205 -3.0540637 0 1018300 -3.0540654 -3.0540654 0.084564532 0.1252984 0.1369197 -0.0085245023 -3.0540654 0 1018400 -3.0540654 -3.0540654 0.020783621 0.049571317 0.038312803 -0.025533258 -3.0540654 0 1018500 -3.0540654 -3.0540654 0.0087408482 -0.008137055 0.011182247 0.023177353 -3.0540654 0 1018600 -3.0540654 -3.0540654 -0.019452694 -0.020777173 -0.024167481 -0.013413429 -3.0540654 0 1018700 -3.0540654 -3.0540654 0.00031060424 0.00087137983 -0.00032970304 0.00039013593 -3.0540654 0 1018800 -3.0540654 -3.0540654 2.7737192e-06 9.0713395e-06 -7.448903e-06 6.6987211e-06 -3.0540654 0 1018900 -3.0540654 -3.0540654 -5.0156973e-07 4.7692204e-06 -1.1993464e-07 -6.1539949e-06 -3.0540654 0 1019000 -3.0540654 -3.0540654 2.0332058e-07 2.0438255e-07 3.5591904e-07 4.9660164e-08 -3.0540654 0 1019010 -3.0540654 -3.0540654 1.5579857e-08 -2.113001e-07 4.3252039e-08 2.1478763e-07 -3.0540654 0 Loop time of 16.7381 on 1 procs for 885 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05398975578 -3.05406542875 -3.05406542875 Force two-norm initial, final = 0.020224 4.31019e-10 Force max component initial, final = 0.0179993 2.93923e-10 Final line search alpha, max atom move = 1 2.93923e-10 Iterations, force evaluations = 885 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.381 | 16.381 | 16.381 | 0.0 | 97.86 Neigh | 0.0084822 | 0.0084822 | 0.0084822 | 0.0 | 0.05 Comm | 0.093846 | 0.093846 | 0.093846 | 0.0 | 0.56 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.01 Other | | 0.2538 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019010 -3.0528285 -3.0528285 4.5129955 -3.0064309 3.7451916 12.800226 -3.0528285 0 1019100 -3.0528987 -3.0528987 -0.044328381 -0.27461643 0.15626955 -0.014638265 -3.0528987 0 1019200 -3.0528994 -3.0528994 -0.0082168648 0.029496973 -0.0089530137 -0.045194554 -3.0528994 0 1019300 -3.0528995 -3.0528995 -0.0051168901 -0.014895262 -0.034071736 0.033616328 -3.0528995 0 1019400 -3.0528995 -3.0528995 0.0010416586 0.0069451672 0.0013684062 -0.0051885975 -3.0528995 0 1019500 -3.0528995 -3.0528995 8.7014174e-05 -0.00015527308 0.00041221754 4.0980642e-06 -3.0528995 0 1019600 -3.0528995 -3.0528995 0.00016266899 8.1244338e-05 -0.00011319362 0.00051995625 -3.0528995 0 1019700 -3.0528995 -3.0528995 2.7711361e-05 0.00015853473 2.2155193e-05 -9.7555842e-05 -3.0528995 0 1019717 -3.0528995 -3.0528995 -3.8198687e-08 4.8448318e-07 -4.530027e-07 -1.4607654e-07 -3.0528995 0 Loop time of 13.2961 on 1 procs for 707 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 = -3.05282853053 -3.05289954577 -3.05289954577 Force two-norm initial, final = 0.0193411 2.04189e-08 Force max component initial, final = 0.0175221 4.90814e-09 Final line search alpha, max atom move = 0.5 2.45407e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.008 | 13.008 | 13.008 | 0.0 | 97.83 Neigh | 0.01122 | 0.01122 | 0.01122 | 0.0 | 0.08 Comm | 0.074745 | 0.074745 | 0.074745 | 0.0 | 0.56 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.01 Other | | 0.2013 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147310 ave 147310 max 147310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147310 Ave neighs/atom = 1269.91 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 : 1019717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019717 -3.0518272 -3.0518272 3.9605282 -2.3858156 3.0399768 11.227423 -3.0518272 0 1019800 -3.0518818 -3.0518818 -0.0046792103 0.074509319 -0.061797031 -0.026749919 -3.0518818 0 1019900 -3.051882 -3.051882 0.026117437 0.092741967 -0.031788825 0.017399171 -3.051882 0 1020000 -3.051882 -3.051882 -0.0048827778 0.00011967469 -0.0081522113 -0.0066157969 -3.051882 0 1020100 -3.051882 -3.051882 0.00077716297 0.001597426 -0.00049932385 0.0012333868 -3.051882 0 1020185 -3.051882 -3.051882 -0.00019474085 -0.0003568149 0.00030667414 -0.00053408177 -3.051882 0 Loop time of 8.63555 on 1 procs for 468 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05182722908 -3.05188199547 -3.05188199547 Force two-norm initial, final = 0.0168089 1.07205e-06 Force max component initial, final = 0.0153733 7.31272e-07 Final line search alpha, max atom move = 1 7.31272e-07 Iterations, force evaluations = 468 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4458 | 8.4458 | 8.4458 | 0.0 | 97.80 Neigh | 0.0092068 | 0.0092068 | 0.0092068 | 0.0 | 0.11 Comm | 0.048872 | 0.048872 | 0.048872 | 0.0 | 0.57 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.01 Other | | 0.131 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147326 ave 147326 max 147326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147326 Ave neighs/atom = 1270.05 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 : 1020185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020185 -3.0510386 -3.0510386 3.15063 -1.7919255 2.297757 8.9460587 -3.0510386 0 1020200 -3.0510689 -3.0510689 0.24332389 0.1037754 0.33622248 0.28997379 -3.0510689 0 1020300 -3.0510738 -3.0510738 0.0039708828 -0.022047769 -0.036690981 0.070651398 -3.0510738 0 1020400 -3.0510738 -3.0510738 -0.030136018 -0.024926981 -0.032928466 -0.032552608 -3.0510738 0 1020500 -3.0510739 -3.0510739 -2.1739392e-05 0.0063793723 0.008772236 -0.015216827 -3.0510739 0 1020600 -3.0510739 -3.0510739 0.00026778289 0.0015420682 -0.00055843141 -0.00018028816 -3.0510739 0 1020700 -3.0510739 -3.0510739 -0.0011252248 -0.0017739157 0.00018989373 -0.0017916524 -3.0510739 0 1020800 -3.0510739 -3.0510739 -5.5874655e-05 -0.00012792629 0.00013495639 -0.00017465406 -3.0510739 0 1020891 -3.0510739 -3.0510739 3.1216075e-10 2.0356586e-08 2.8204484e-10 -1.9702149e-08 -3.0510739 0 Loop time of 13.2933 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 = -3.05103863379 -3.05107387022 -3.05107387022 Force two-norm initial, final = 0.0133259 2.92419e-09 Force max component initial, final = 0.0122525 5.37959e-10 Final line search alpha, max atom move = 0.5 2.6898e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.006 | 13.006 | 13.006 | 0.0 | 97.83 Neigh | 0.0096102 | 0.0096102 | 0.0096102 | 0.0 | 0.07 Comm | 0.074983 | 0.074983 | 0.074983 | 0.0 | 0.56 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.01 Other | | 0.2021 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147491 ave 147491 max 147491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147491 Ave neighs/atom = 1271.47 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 : 1020891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020891 -3.0504887 -3.0504887 2.2081586 -1.2047026 1.5477315 6.281447 -3.0504887 0 1020900 -3.0505017 -3.0505017 -1.0573633 1.3936209 -3.1824199 -1.3832909 -3.0505017 0 1021000 -3.0505067 -3.0505067 -0.058286789 -0.076871103 -0.034496112 -0.063493151 -3.0505067 0 1021100 -3.0505067 -3.0505067 0.013071685 -0.011584434 0.012649483 0.038150006 -3.0505067 0 1021200 -3.0505067 -3.0505067 0.0022882147 0.010205187 -0.00080022106 -0.0025403217 -3.0505067 0 1021212 -3.0505067 -3.0505067 -0.0008084774 -0.0010676039 -0.00028137682 -0.0010764514 -3.0505067 0 Loop time of 5.87183 on 1 procs for 321 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05048869974 -3.0505067281 -3.0505067281 Force two-norm initial, final = 0.00933059 2.34246e-06 Force max component initial, final = 0.00860474 1.47457e-06 Final line search alpha, max atom move = 1 1.47457e-06 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7449 | 5.7449 | 5.7449 | 0.0 | 97.84 Neigh | 0.0042551 | 0.0042551 | 0.0042551 | 0.0 | 0.07 Comm | 0.033412 | 0.033412 | 0.033412 | 0.0 | 0.57 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.01 Other | | 0.08873 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147418 ave 147418 max 147418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147418 Ave neighs/atom = 1270.84 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 : 1021212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021212 -3.0501891 -3.0501891 1.2079136 -0.63551434 0.83644814 3.4228071 -3.0501891 0 1021300 -3.0501952 -3.0501952 -0.16335327 -0.18308349 -0.17570886 -0.13126747 -3.0501952 0 1021400 -3.0501954 -3.0501954 0.052193756 0.10544885 0.01829809 0.032834333 -3.0501954 0 1021500 -3.0501954 -3.0501954 -0.036640317 -0.005580387 -0.082245911 -0.022094654 -3.0501954 0 1021600 -3.0501954 -3.0501954 0.02000924 0.034907301 0.029742485 -0.0046220654 -3.0501954 0 1021700 -3.0501954 -3.0501954 0.0017498729 0.00253801 0.00019721191 0.0025143968 -3.0501954 0 1021800 -3.0501954 -3.0501954 -0.00077815375 -0.00085867696 -0.00045111066 -0.0010246736 -3.0501954 0 1021900 -3.0501954 -3.0501954 -0.00024911057 -0.00034073683 -0.00024306396 -0.00016353093 -3.0501954 0 1021926 -3.0501954 -3.0501954 -1.5577233e-05 1.9360231e-06 -1.4322178e-05 -3.4345543e-05 -3.0501954 0 Loop time of 13.2757 on 1 procs for 714 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 = -3.05018913561 -3.05019540773 -3.05019540773 Force two-norm initial, final = 0.00510343 1.18366e-07 Force max component initial, final = 0.00468946 4.70552e-08 Final line search alpha, max atom move = 0.5 2.35276e-08 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13 | 13 | 13 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074367 | 0.074367 | 0.074367 | 0.0 | 0.56 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.01 Other | | 0.2004 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147426 ave 147426 max 147426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147426 Ave neighs/atom = 1270.91 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 : 1021926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021926 -3.0501445 -3.0501445 0.2017907 -0.095358513 0.13926707 0.56146355 -3.0501445 0 1022000 -3.0501457 -3.0501457 0.0020215893 0.018919059 2.9441696e-05 -0.012883733 -3.0501457 0 1022100 -3.0501458 -3.0501458 -0.0056632059 -0.0039484233 -0.0026575129 -0.010383681 -3.0501458 0 1022172 -3.0501458 -3.0501458 -0.00017869507 -0.00085113762 -0.00044978118 0.0007648336 -3.0501458 0 Loop time of 4.55526 on 1 procs for 246 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05014450377 -3.05014578647 -3.05014578647 Force two-norm initial, final = 0.00102199 1.97153e-06 Force max component initial, final = 0.000769301 1.16622e-06 Final line search alpha, max atom move = 1 1.16622e-06 Iterations, force evaluations = 246 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.46 | 4.46 | 4.46 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025862 | 0.025862 | 0.025862 | 0.0 | 0.57 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Other | | 0.06897 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147386 ave 147386 max 147386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147386 Ave neighs/atom = 1270.57 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 : 1022172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022172 -3.0503553 -3.0503553 -0.78361403 0.43832861 -0.5332254 -2.2559453 -3.0503553 0 1022200 -3.0503585 -3.0503585 -0.026350843 -0.04516898 -0.027388271 -0.006495279 -3.0503585 0 1022300 -3.0503587 -3.0503587 0.0088149672 0.013181573 0.02142388 -0.008160551 -3.0503587 0 1022400 -3.0503588 -3.0503588 0.00080199482 0.00059846177 -0.00021220206 0.0020197247 -3.0503588 0 1022500 -3.0503588 -3.0503588 -0.00031984759 -0.00026195436 -0.00037799524 -0.00031959318 -3.0503588 0 1022527 -3.0503588 -3.0503588 -1.3045334e-07 -1.4713275e-06 5.4875677e-07 5.3121065e-07 -3.0503588 0 Loop time of 6.70135 on 1 procs for 355 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 = -3.05035532985 -3.05035876304 -3.05035876304 Force two-norm initial, final = 0.00338825 9.74291e-08 Force max component initial, final = 0.00309107 2.08627e-08 Final line search alpha, max atom move = 0.5 1.04314e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5634 | 6.5634 | 6.5634 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037075 | 0.037075 | 0.037075 | 0.0 | 0.55 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.01 Other | | 0.1003 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147327 ave 147327 max 147327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147327 Ave neighs/atom = 1270.06 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 : 1022527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022527 -3.0508183 -3.0508183 -1.7204469 0.96195856 -1.1847124 -4.938587 -3.0508183 0 1022600 -3.0508301 -3.0508301 -0.18613668 -0.2170897 -0.15050129 -0.19081904 -3.0508301 0 1022700 -3.0508305 -3.0508305 -0.04076286 -0.068477161 -0.12742891 0.073617495 -3.0508305 0 1022800 -3.0508306 -3.0508306 0.027651666 0.00065916233 0.023443413 0.058852423 -3.0508306 0 1022900 -3.0508306 -3.0508306 0.023090495 0.03067732 0.036207046 0.0023871195 -3.0508306 0 1023000 -3.0508306 -3.0508306 -0.0031958049 0.0083578667 0.0016088305 -0.019554112 -3.0508306 0 1023100 -3.0508306 -3.0508306 -0.0081634819 -0.01031991 -0.0082515871 -0.0059189485 -3.0508306 0 1023200 -3.0508306 -3.0508306 -0.00017116058 -0.0010639064 -0.001488475 0.0020388997 -3.0508306 0 1023300 -3.0508306 -3.0508306 -6.7167095e-05 7.9041401e-06 -0.00011022605 -9.9179375e-05 -3.0508306 0 1023400 -3.0508306 -3.0508306 -2.0233987e-07 1.6037057e-07 -1.1877292e-07 -6.4861726e-07 -3.0508306 0 1023500 -3.0508306 -3.0508306 -3.2756613e-09 -7.5951605e-09 6.3190087e-09 -8.5508322e-09 -3.0508306 0 1023600 -3.0508306 -3.0508306 1.6281022e-09 1.5702872e-09 2.0014409e-09 1.3125784e-09 -3.0508306 0 1023607 -3.0508306 -3.0508306 3.3279409e-10 8.7069574e-10 5.3845769e-10 -4.1077114e-10 -3.0508306 0 Loop time of 20.1092 on 1 procs for 1080 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05081827666 -3.05083059487 -3.05083059487 Force two-norm initial, final = 0.00733551 1.53494e-12 Force max component initial, final = 0.00676643 1.19278e-12 Final line search alpha, max atom move = 1 1.19278e-12 Iterations, force evaluations = 1080 2153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.691 | 19.691 | 19.691 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1118 | 0.1118 | 0.1118 | 0.0 | 0.56 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.01 Other | | 0.3052 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147394 ave 147394 max 147394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147394 Ave neighs/atom = 1270.64 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 : 1023607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023607 -3.0515237 -3.0515237 -2.5961923 1.4533105 -1.8412182 -7.4006691 -3.0515237 0 1023700 -3.0515498 -3.0515498 0.33894343 0.22206815 0.53807087 0.25669127 -3.0515498 0 1023800 -3.0515504 -3.0515504 0.037419781 0.09086768 0.0086971591 0.012694504 -3.0515504 0 1023900 -3.0515504 -3.0515504 -0.0017697577 0.035777435 0.00539894 -0.046485648 -3.0515504 0 1024000 -3.0515505 -3.0515505 -0.0025038179 -0.0047693904 -0.00029529465 -0.0024467688 -3.0515505 0 1024100 -3.0515505 -3.0515505 0.0014340832 0.00679934 0.001551468 -0.0040485584 -3.0515505 0 1024200 -3.0515505 -3.0515505 0.00021398272 7.567942e-05 0.00036403134 0.0002022374 -3.0515505 0 1024269 -3.0515505 -3.0515505 1.9251339e-05 -2.9284596e-05 -7.7791145e-09 8.7046391e-05 -3.0515505 0 Loop time of 12.5581 on 1 procs for 662 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05152367063 -3.05155045251 -3.05155045251 Force two-norm initial, final = 0.0109986 1.26461e-07 Force max component initial, final = 0.0101386 1.19252e-07 Final line search alpha, max atom move = 1 1.19252e-07 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.292 | 12.292 | 12.292 | 0.0 | 97.88 Neigh | 0.0047379 | 0.0047379 | 0.0047379 | 0.0 | 0.04 Comm | 0.069952 | 0.069952 | 0.069952 | 0.0 | 0.56 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.01 Other | | 0.19 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147530 ave 147530 max 147530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147530 Ave neighs/atom = 1271.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024269 -3.0524501 -3.0524501 -3.3404698 1.9840598 -2.4722204 -9.5332489 -3.0524501 0 1024300 -3.0524889 -3.0524889 -0.13544014 -0.49604013 -1.1510487 1.2407684 -3.0524889 0 1024400 -3.0524936 -3.0524936 -0.29801079 -0.00088159998 -0.21182948 -0.68132129 -3.0524936 0 1024500 -3.0524944 -3.0524944 0.11523491 0.088611977 0.16442599 0.092666768 -3.0524944 0 1024600 -3.0524945 -3.0524945 -0.011304275 -0.059426699 -0.012163434 0.037677307 -3.0524945 0 1024700 -3.0524945 -3.0524945 -0.0030698076 -0.0020161561 -0.0051335542 -0.0020597124 -3.0524945 0 1024800 -3.0524945 -3.0524945 -0.00010712427 -9.699122e-05 -7.3655951e-05 -0.00015072563 -3.0524945 0 1024900 -3.0524945 -3.0524945 0.00017928379 0.00017658524 0.00032138456 3.9881563e-05 -3.0524945 0 1024947 -3.0524945 -3.0524945 2.2463707e-05 2.7029735e-05 2.3546747e-05 1.6814638e-05 -3.0524945 0 Loop time of 12.5645 on 1 procs for 678 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05245007921 -3.0524945123 -3.0524945123 Force two-norm initial, final = 0.014222 5.76618e-08 Force max component initial, final = 0.0130578 3.7012e-08 Final line search alpha, max atom move = 1 3.7012e-08 Iterations, force evaluations = 678 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.297 | 12.297 | 12.297 | 0.0 | 97.87 Neigh | 0.0047712 | 0.0047712 | 0.0047712 | 0.0 | 0.04 Comm | 0.070832 | 0.070832 | 0.070832 | 0.0 | 0.56 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.01 Other | | 0.1904 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147534 ave 147534 max 147534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147534 Ave neighs/atom = 1271.84 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 : 1024947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024947 -3.0535537 -3.0535537 -3.9264898 2.4610652 -3.091328 -11.149207 -3.0535537 0 1025000 -3.0536106 -3.0536106 0.12807447 0.74479649 -0.25489707 -0.105676 -3.0536106 0 1025100 -3.0536145 -3.0536145 0.11478163 0.30143644 0.066707444 -0.023799008 -3.0536145 0 1025200 -3.0536148 -3.0536148 0.04145572 0.077856223 0.0079511045 0.038559833 -3.0536148 0 1025300 -3.0536148 -3.0536148 0.023456812 -0.065755504 0.023825472 0.11230047 -3.0536148 0 1025400 -3.0536149 -3.0536149 0.011950298 0.010667784 0.042996271 -0.017813162 -3.0536149 0 1025490 -3.0536149 -3.0536149 0.0003061597 0.00060715409 -6.3416004e-05 0.00037474103 -3.0536149 0 Loop time of 10.1388 on 1 procs for 543 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05355369604 -3.05361486023 -3.05361486023 Force two-norm initial, final = 0.0167333 1.11506e-06 Force max component initial, final = 0.0152677 8.31134e-07 Final line search alpha, max atom move = 1 8.31134e-07 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9159 | 9.9159 | 9.9159 | 0.0 | 97.80 Neigh | 0.0096881 | 0.0096881 | 0.0096881 | 0.0 | 0.10 Comm | 0.057394 | 0.057394 | 0.057394 | 0.0 | 0.57 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.01 Other | | 0.155 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025490 -3.0547534 -3.0547534 -4.1650962 2.9860404 -3.6476339 -11.833695 -3.0547534 0 1025500 -3.0548069 -3.0548069 -3.4523039 -9.3854518 -2.4031048 1.431645 -3.0548069 0 1025600 -3.0548216 -3.0548216 0.46593523 -0.029563714 0.60709091 0.8202785 -3.0548216 0 1025700 -3.0548234 -3.0548234 0.022393291 -0.1755961 0.17079481 0.071981163 -3.0548234 0 1025800 -3.0548236 -3.0548236 0.033174838 0.020493231 0.070863005 0.008168278 -3.0548236 0 1025900 -3.0548236 -3.0548236 -0.024335705 -0.012065552 -0.03978012 -0.021161444 -3.0548236 0 1026000 -3.0548236 -3.0548236 -0.016693121 -0.0080241277 -0.028150484 -0.01390475 -3.0548236 0 1026100 -3.0548236 -3.0548236 -0.00066659553 -0.00028779578 -0.0011894786 -0.00052251225 -3.0548236 0 1026196 -3.0548236 -3.0548236 4.8016012e-07 -4.0973648e-06 -5.4609853e-06 1.099883e-05 -3.0548236 0 Loop time of 13.1481 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 = -3.05475337875 -3.05482361044 -3.05482361044 Force two-norm initial, final = 0.0180073 3.9535e-07 Force max component initial, final = 0.0162008 7.7195e-08 Final line search alpha, max atom move = 0.5 3.85975e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.864 | 12.864 | 12.864 | 0.0 | 97.84 Neigh | 0.008867 | 0.008867 | 0.008867 | 0.0 | 0.07 Comm | 0.074294 | 0.074294 | 0.074294 | 0.0 | 0.57 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.01 Other | | 0.1999 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147434 ave 147434 max 147434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147434 Ave neighs/atom = 1270.98 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 : 1026196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026196 -3.0559104 -3.0559104 -3.9231291 3.497598 -4.0903956 -11.17659 -3.0559104 0 1026200 -3.0559414 -3.0559414 -7.6730363 -7.2903118 2.8392125 -18.56801 -3.0559414 0 1026300 -3.0559731 -3.0559731 -0.46165513 -0.39622566 0.067119107 -1.0558588 -3.0559731 0 1026400 -3.0559744 -3.0559744 -0.03171824 -0.058515563 0.013566952 -0.050206109 -3.0559744 0 1026500 -3.0559744 -3.0559744 -0.0059975904 0.0030200513 0.026376016 -0.047388839 -3.0559744 0 1026600 -3.0559745 -3.0559745 0.00060047647 0.0040378577 0.002260851 -0.0044972792 -3.0559745 0 1026700 -3.0559745 -3.0559745 0.00026964521 2.1062606e-05 0.00035572771 0.0004321453 -3.0559745 0 1026800 -3.0559745 -3.0559745 -3.1367959e-05 -3.4400655e-05 -5.2884473e-05 -6.81875e-06 -3.0559745 0 1026900 -3.0559745 -3.0559745 -2.5614048e-10 -4.2697267e-08 4.853617e-08 -6.607325e-09 -3.0559745 0 1026907 -3.0559745 -3.0559745 3.7033535e-10 5.4716972e-09 2.420718e-09 -6.7814091e-09 -3.0559745 0 Loop time of 13.1447 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05591038108 -3.05597446464 -3.05597446464 Force two-norm initial, final = 0.017511 4.50111e-11 Force max component initial, final = 0.015297 9.57975e-12 Final line search alpha, max atom move = 0.5 4.78987e-12 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.861 | 12.861 | 12.861 | 0.0 | 97.84 Neigh | 0.0086749 | 0.0086749 | 0.0086749 | 0.0 | 0.07 Comm | 0.074226 | 0.074226 | 0.074226 | 0.0 | 0.56 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.01 Other | | 0.1998 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147298 ave 147298 max 147298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147298 Ave neighs/atom = 1269.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026907 -3.0568134 -3.0568134 -2.9949174 3.9593827 -4.3424502 -8.6016849 -3.0568134 0 1027000 -3.0568536 -3.0568536 -0.0072003423 -0.00035885952 -0.15681408 0.13557192 -3.0568536 0 1027100 -3.056854 -3.056854 0.03449796 0.048072821 0.0027026511 0.052718406 -3.056854 0 1027200 -3.0568541 -3.0568541 -0.0015140596 0.0044850655 -0.011562054 0.0025348098 -3.0568541 0 1027300 -3.0568541 -3.0568541 -0.00063110353 -0.00095342296 -0.00055404989 -0.00038583774 -3.0568541 0 1027400 -3.0568541 -3.0568541 -4.3355243e-05 -0.00018037957 2.4386557e-05 2.592728e-05 -3.0568541 0 1027500 -3.0568541 -3.0568541 7.6503899e-05 -4.0362366e-07 5.9710966e-05 0.00017020435 -3.0568541 0 1027600 -3.0568541 -3.0568541 6.8697232e-06 -3.5960831e-06 1.6352141e-05 7.8531114e-06 -3.0568541 0 1027700 -3.0568541 -3.0568541 1.0462878e-06 4.2956765e-07 7.0521433e-07 2.0040815e-06 -3.0568541 0 1027800 -3.0568541 -3.0568541 1.7923464e-06 -1.2520506e-06 5.1144122e-07 6.1176487e-06 -3.0568541 0 1027900 -3.0568541 -3.0568541 1.1279063e-07 2.0359834e-08 -4.6582859e-08 3.645949e-07 -3.0568541 0 1027964 -3.0568541 -3.0568541 -1.1688069e-09 -4.3285696e-10 -3.8023985e-09 7.2883483e-10 -3.0568541 0 Loop time of 19.6751 on 1 procs for 1057 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05681342429 -3.056854069 -3.056854069 Force two-norm initial, final = 0.0146557 1.61084e-10 Force max component initial, final = 0.0117698 3.75961e-11 Final line search alpha, max atom move = 0.5 1.87981e-11 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.253 | 19.253 | 19.253 | 0.0 | 97.86 Neigh | 0.009311 | 0.009311 | 0.009311 | 0.0 | 0.05 Comm | 0.11107 | 0.11107 | 0.11107 | 0.0 | 0.56 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.01 Other | | 0.2998 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 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 : 1027964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027964 -3.057198 -3.057198 -1.1824266 4.2868175 -4.2510658 -3.5830314 -3.057198 0 1028000 -3.0572111 -3.0572111 -0.021738262 -0.25270854 0.26876299 -0.081269241 -3.0572111 0 1028100 -3.057212 -3.057212 0.020556447 -0.016050077 -0.0029542605 0.08067368 -3.057212 0 1028200 -3.057212 -3.057212 -0.071502753 -0.021181228 -0.052050192 -0.14127684 -3.057212 0 1028300 -3.057212 -3.057212 0.013369418 0.011311212 0.010169253 0.01862779 -3.057212 0 1028400 -3.057212 -3.057212 0.0016128935 0.0024184652 0.0034709209 -0.0010507057 -3.057212 0 1028500 -3.057212 -3.057212 0.0014213162 0.001006849 0.0020353449 0.0012217547 -3.057212 0 1028600 -3.057212 -3.057212 0.00080029371 0.00094692103 0.00060083984 0.00085312027 -3.057212 0 1028668 -3.057212 -3.057212 6.8174375e-06 -4.9458436e-06 3.1972149e-05 -6.5739927e-06 -3.057212 0 Loop time of 13.0499 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05719796408 -3.05721203784 -3.05721203784 Force two-norm initial, final = 0.00980257 1.19062e-07 Force max component initial, final = 0.0058646 4.37442e-08 Final line search alpha, max atom move = 0.5 2.18721e-08 Iterations, force evaluations = 704 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.776 | 12.776 | 12.776 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073552 | 0.073552 | 0.073552 | 0.0 | 0.56 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.01 Other | | 0.1991 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028668 -3.0568292 -3.0568292 1.420255 4.3574407 -3.7912469 3.6945711 -3.0568292 0 1028700 -3.0568445 -3.0568445 -0.047383104 -0.17361963 -0.097144032 0.12861435 -3.0568445 0 1028800 -3.0568459 -3.0568459 0.13918411 0.14537327 0.14517792 0.12700115 -3.0568459 0 1028900 -3.0568464 -3.0568464 -0.0060264063 -0.013391374 0.090326856 -0.0950147 -3.0568464 0 1029000 -3.0568465 -3.0568465 -0.052699364 -0.086157255 -0.070580834 -0.0013600041 -3.0568465 0 1029100 -3.0568466 -3.0568466 -0.0019350648 0.0015875978 -0.00030354956 -0.0070892426 -3.0568466 0 1029200 -3.0568466 -3.0568466 -0.0008489585 -0.0013491654 -0.0004474547 -0.00075025544 -3.0568466 0 1029300 -3.0568466 -3.0568466 3.4017437e-05 3.8725037e-05 4.4907519e-06 5.8836521e-05 -3.0568466 0 1029387 -3.0568466 -3.0568466 4.2420982e-06 4.214065e-06 4.9820427e-06 3.5301869e-06 -3.0568466 0 Loop time of 13.4532 on 1 procs for 719 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05682915683 -3.05684657881 -3.05684657881 Force two-norm initial, final = 0.00966442 1.36313e-08 Force max component initial, final = 0.00596077 6.8169e-09 Final line search alpha, max atom move = 0.5 3.40845e-09 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.17 | 13.17 | 13.17 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07557 | 0.07557 | 0.07557 | 0.0 | 0.56 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.01 Other | | 0.207 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029387 -3.0556346 -3.0556346 4.3718203 3.9959578 -2.9795287 12.099032 -3.0556346 0 1029400 -3.0556949 -3.0556949 1.0575712 0.54054522 1.9442207 0.68794762 -3.0556949 0 1029500 -3.0557093 -3.0557093 -0.43494982 -0.58878515 -0.43983914 -0.27622517 -3.0557093 0 1029600 -3.0557097 -3.0557097 -0.088431553 -0.073079748 0.007757161 -0.19997207 -3.0557097 0 1029700 -3.0557099 -3.0557099 0.00027846344 0.0092841307 0.013291729 -0.021740469 -3.0557099 0 1029800 -3.0557099 -3.0557099 0.010277882 0.011232421 0.0082393712 0.011361854 -3.0557099 0 1029900 -3.0557099 -3.0557099 0.0002576089 -0.00055684955 0.0012294667 0.00010020957 -3.0557099 0 1030000 -3.0557099 -3.0557099 -0.00082812929 -0.0005826427 -0.00088280054 -0.0010189446 -3.0557099 0 1030094 -3.0557099 -3.0557099 3.4552751e-07 7.5106002e-07 1.6716125e-07 1.1836125e-07 -3.0557099 0 Loop time of 13.2125 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05563457712 -3.05570988084 -3.05570988084 Force two-norm initial, final = 0.0186022 1.71217e-08 Force max component initial, final = 0.0165522 3.8149e-09 Final line search alpha, max atom move = 0.5 1.90745e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.929 | 12.929 | 12.929 | 0.0 | 97.86 Neigh | 0.0083661 | 0.0083661 | 0.0083661 | 0.0 | 0.06 Comm | 0.074021 | 0.074021 | 0.074021 | 0.0 | 0.56 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.01 Other | | 0.1997 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147166 ave 147166 max 147166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147166 Ave neighs/atom = 1268.67 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 : 1030094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030094 -3.0537715 -3.0537715 6.9804983 3.184349 -2.030882 19.788028 -3.0537715 0 1030100 -3.0538877 -3.0538877 -0.69829741 2.0237206 -0.96848892 -3.1501239 -3.0538877 0 1030200 -3.0539385 -3.0539385 -0.14376504 -0.17874579 -0.247074 -0.0054753398 -3.0539385 0 1030300 -3.0539409 -3.0539409 -0.036133967 0.0023853764 0.026690682 -0.13747796 -3.0539409 0 1030400 -3.0539416 -3.0539416 -0.0072433624 -0.065303374 -0.083900951 0.12747424 -3.0539416 0 1030500 -3.053942 -3.053942 -0.033595967 -0.077439683 -0.077060718 0.053712499 -3.053942 0 1030600 -3.053942 -3.053942 0.010046749 -0.0056604605 -0.0036883272 0.039489036 -3.053942 0 1030700 -3.053942 -3.053942 0.018227337 0.023489807 0.0088544091 0.022337796 -3.053942 0 1030800 -3.053942 -3.053942 0.0072119675 0.0071332635 0.0074911648 0.0070114742 -3.053942 0 1030900 -3.053942 -3.053942 -0.00038705572 -0.00098739744 0.00066220204 -0.00083597176 -3.053942 0 1031000 -3.053942 -3.053942 0.00050430014 0.00050148276 0.00048053369 0.00053088396 -3.053942 0 1031100 -3.053942 -3.053942 2.644603e-06 4.4817014e-07 -3.2104442e-05 3.9590081e-05 -3.053942 0 1031200 -3.053942 -3.053942 -5.3793328e-07 -5.8748784e-06 5.3823658e-06 -1.1212873e-06 -3.053942 0 1031300 -3.053942 -3.053942 1.8675743e-07 7.6566658e-07 3.7069253e-07 -5.7608683e-07 -3.053942 0 1031354 -3.053942 -3.053942 -9.9751207e-10 1.2011147e-08 -2.0942834e-08 5.9391511e-09 -3.053942 0 Loop time of 23.3311 on 1 procs for 1260 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05377145597 -3.05394197882 -3.05394197882 Force two-norm initial, final = 0.0286343 4.12636e-11 Force max component initial, final = 0.027078 2.86714e-11 Final line search alpha, max atom move = 1 2.86714e-11 Iterations, force evaluations = 1260 2515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.828 | 22.828 | 22.828 | 0.0 | 97.85 Neigh | 0.015732 | 0.015732 | 0.015732 | 0.0 | 0.07 Comm | 0.13145 | 0.13145 | 0.13145 | 0.0 | 0.56 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.01 Other | | 0.3536 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147078 ave 147078 max 147078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147078 Ave neighs/atom = 1267.91 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 : 1031354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031354 -3.0515403 -3.0515403 8.6931391 2.1059587 -1.1765027 25.149961 -3.0515403 0 1031400 -3.0517905 -3.0517905 -0.018746102 0.34890211 0.1975924 -0.60273282 -3.0517905 0 1031500 -3.0517954 -3.0517954 -0.091561819 -0.16933406 0.29944773 -0.40479913 -3.0517954 0 1031600 -3.0517957 -3.0517957 0.019767103 -0.053191536 0.025601439 0.086891407 -3.0517957 0 1031700 -3.0517957 -3.0517957 -0.014794308 -0.019366746 -0.0053665784 -0.019649599 -3.0517957 0 1031800 -3.0517957 -3.0517957 -0.0012027159 -0.0053469196 -0.0032797965 0.0050185684 -3.0517957 0 1031900 -3.0517957 -3.0517957 -0.0011273008 -0.00065474269 -0.00089007056 -0.001837089 -3.0517957 0 1032000 -3.0517957 -3.0517957 0.00047304522 0.00074485297 0.00078246526 -0.00010818257 -3.0517957 0 1032100 -3.0517957 -3.0517957 0.00011918232 1.5731991e-05 0.00021183138 0.0001299836 -3.0517957 0 1032200 -3.0517957 -3.0517957 8.2405303e-05 0.0001416425 1.9607485e-05 8.5965923e-05 -3.0517957 0 1032300 -3.0517957 -3.0517957 6.415519e-06 1.9554153e-06 1.0443584e-05 6.8475577e-06 -3.0517957 0 1032321 -3.0517957 -3.0517957 -1.0598533e-06 -2.722143e-07 -1.9196757e-06 -9.8766976e-07 -3.0517957 0 Loop time of 18.188 on 1 procs for 967 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 = -3.05154027837 -3.05179571571 -3.05179571571 Force two-norm initial, final = 0.0358897 3.24515e-09 Force max component initial, final = 0.034429 2.62927e-09 Final line search alpha, max atom move = 1 2.62927e-09 Iterations, force evaluations = 967 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.791 | 17.791 | 17.791 | 0.0 | 97.82 Neigh | 0.013364 | 0.013364 | 0.013364 | 0.0 | 0.07 Comm | 0.10297 | 0.10297 | 0.10297 | 0.0 | 0.57 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.01 Other | | 0.2786 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146992 ave 146992 max 146992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146992 Ave neighs/atom = 1267.17 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 : 1032321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032321 -3.0492285 -3.0492285 9.3791713 1.0198767 -0.52263915 27.640276 -3.0492285 0 1032400 -3.0495203 -3.0495203 0.052838303 -1.1278065 2.5564862 -1.2701648 -3.0495203 0 1032500 -3.0495245 -3.0495245 0.034721495 -0.041796061 -0.0039950492 0.14995559 -3.0495245 0 1032600 -3.0495246 -3.0495246 -0.029007863 -0.0010929545 -0.054813523 -0.031117112 -3.0495246 0 1032700 -3.0495246 -3.0495246 -0.00063526668 0.0026073222 -0.0018178364 -0.0026952859 -3.0495246 0 1032800 -3.0495246 -3.0495246 -0.00027058056 0.00051228354 -0.00085030791 -0.0004737173 -3.0495246 0 1032900 -3.0495246 -3.0495246 -0.00021316097 0.00036428358 -0.00054681426 -0.00045695223 -3.0495246 0 1033000 -3.0495246 -3.0495246 -0.0001300655 0.00043487522 -7.7082398e-05 -0.00074798932 -3.0495246 0 1033027 -3.0495246 -3.0495246 -1.877657e-07 -7.4135174e-07 1.1852586e-06 -1.0072039e-06 -3.0495246 0 Loop time of 13.174 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04922854822 -3.04952459645 -3.04952459645 Force two-norm initial, final = 0.0392775 1.00411e-07 Force max component initial, final = 0.0378572 2.57699e-08 Final line search alpha, max atom move = 0.5 1.28849e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.884 | 12.884 | 12.884 | 0.0 | 97.80 Neigh | 0.014254 | 0.014254 | 0.014254 | 0.0 | 0.11 Comm | 0.074349 | 0.074349 | 0.074349 | 0.0 | 0.56 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.01 Other | | 0.2003 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146959 ave 146959 max 146959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146959 Ave neighs/atom = 1266.89 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 : 1033027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033027 -3.0470258 -3.0470258 9.2311257 0.094358006 -0.10962235 27.708642 -3.0470258 0 1033100 -3.0473086 -3.0473086 0.059614705 0.44176138 -0.91231607 0.6493988 -3.0473086 0 1033200 -3.0473141 -3.0473141 -0.3229908 -0.4625646 -0.12978753 -0.37662027 -3.0473141 0 1033300 -3.0473155 -3.0473155 0.33206336 0.30715838 0.38389684 0.30513488 -3.0473155 0 1033400 -3.0473164 -3.0473164 0.0056934523 -0.11931239 0.099609251 0.036783495 -3.0473164 0 1033500 -3.0473166 -3.0473166 0.0058314045 0.077178237 0.0059432899 -0.065627313 -3.0473166 0 1033600 -3.0473166 -3.0473166 0.016747806 -0.0030853209 0.011376758 0.04195198 -3.0473166 0 1033700 -3.0473166 -3.0473166 0.010564653 0.014391277 0.023127173 -0.0058244896 -3.0473166 0 1033800 -3.0473166 -3.0473166 0.00057091979 0.0010764502 0.00037179063 0.00026451853 -3.0473166 0 1033900 -3.0473166 -3.0473166 7.9301326e-05 0.00010723708 4.8630871e-05 8.2036025e-05 -3.0473166 0 1034000 -3.0473166 -3.0473166 6.3002284e-06 1.1601885e-05 1.696106e-06 5.6026941e-06 -3.0473166 0 1034019 -3.0473166 -3.0473166 -2.8295783e-07 -3.6630618e-07 -7.6688544e-07 2.8431815e-07 -3.0473166 0 Loop time of 18.3607 on 1 procs for 992 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 = -3.04702579247 -3.04731661428 -3.04731661428 Force two-norm initial, final = 0.0393232 1.25126e-09 Force max component initial, final = 0.0379722 1.05149e-09 Final line search alpha, max atom move = 1 1.05149e-09 Iterations, force evaluations = 992 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.957 | 17.957 | 17.957 | 0.0 | 97.80 Neigh | 0.020242 | 0.020242 | 0.020242 | 0.0 | 0.11 Comm | 0.10416 | 0.10416 | 0.10416 | 0.0 | 0.57 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.01 Other | | 0.278 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146823 ave 146823 max 146823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146823 Ave neighs/atom = 1265.72 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 : 1034019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034019 -3.0450289 -3.0450289 8.5604673 -0.55857506 0.12295821 26.117019 -3.0450289 0 1034100 -3.0452786 -3.0452786 -0.058716734 0.13122311 -0.42398961 0.1166163 -3.0452786 0 1034200 -3.045284 -3.045284 0.050771491 0.18146445 0.0084431113 -0.037593086 -3.045284 0 1034300 -3.0452846 -3.0452846 0.038010542 0.056766007 0.020413258 0.036852361 -3.0452846 0 1034400 -3.0452847 -3.0452847 0.0027719484 -0.001963361 0.0028671245 0.0074120816 -3.0452847 0 1034500 -3.0452847 -3.0452847 -0.00030220998 -0.00073571119 -0.00046894599 0.00029802725 -3.0452847 0 1034565 -3.0452847 -3.0452847 0.0001331216 0.00012819389 0.00012176581 0.00014940509 -3.0452847 0 Loop time of 10.3299 on 1 procs for 546 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04502885711 -3.04528468078 -3.04528468078 Force two-norm initial, final = 0.0370573 3.25949e-07 Force max component initial, final = 0.0358115 2.04856e-07 Final line search alpha, max atom move = 1 2.04856e-07 Iterations, force evaluations = 546 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.101 | 10.101 | 10.101 | 0.0 | 97.78 Neigh | 0.014127 | 0.014127 | 0.014127 | 0.0 | 0.14 Comm | 0.05795 | 0.05795 | 0.05795 | 0.0 | 0.56 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.01 Other | | 0.1559 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146730 ave 146730 max 146730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146730 Ave neighs/atom = 1264.91 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 : 1034565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034565 -3.0432771 -3.0432771 7.6086856 -0.95649658 0.23493302 23.54762 -3.0432771 0 1034600 -3.0434767 -3.0434767 1.5791972 2.2997019 1.6478931 0.78999654 -3.0434767 0 1034700 -3.043485 -3.043485 0.052584364 -0.025484272 0.068690919 0.11454644 -3.043485 0 1034800 -3.0434851 -3.0434851 -0.043232553 -0.075023421 -0.050387687 -0.0042865506 -3.0434851 0 1034900 -3.0434851 -3.0434851 -0.0051229254 -0.0047782512 -0.010358988 -0.00023153716 -3.0434851 0 1035000 -3.0434851 -3.0434851 0.00037820309 0.0007060917 0.00072153081 -0.00029301323 -3.0434851 0 1035060 -3.0434851 -3.0434851 0.00017478214 0.00052213787 0.00034668524 -0.00034447668 -3.0434851 0 Loop time of 9.11191 on 1 procs for 495 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04327706916 -3.04348508283 -3.04348508283 Force two-norm initial, final = 0.0334221 1.00921e-06 Force max component initial, final = 0.0323063 7.16773e-07 Final line search alpha, max atom move = 1 7.16773e-07 Iterations, force evaluations = 495 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.908 | 8.908 | 8.908 | 0.0 | 97.76 Neigh | 0.012667 | 0.012667 | 0.012667 | 0.0 | 0.14 Comm | 0.051716 | 0.051716 | 0.051716 | 0.0 | 0.57 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.01 Other | | 0.1388 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146627 ave 146627 max 146627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146627 Ave neighs/atom = 1264.03 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 : 1035060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035060 -3.0439352 -3.0439352 -1.7430996 -0.34822321 0.52371475 -5.4047903 -3.0439352 0 1035100 -3.0439474 -3.0439474 -0.0059917907 0.073321549 -0.31483176 0.22353484 -3.0439474 0 1035200 -3.043948 -3.043948 0.0017826724 -0.015523034 0.013194656 0.0076763953 -3.043948 0 1035300 -3.043948 -3.043948 -0.012398317 0.0026767039 -0.0097429492 -0.030128705 -3.043948 0 1035400 -3.043948 -3.043948 -0.0011779803 -0.00045768655 -0.0021343042 -0.00094195024 -3.043948 0 1035500 -3.043948 -3.043948 0.00036536229 0.0013249088 -0.0002233108 -5.5111246e-06 -3.043948 0 1035600 -3.043948 -3.043948 -0.00022788652 -9.1224331e-05 -0.00036740282 -0.00022503241 -3.043948 0 1035700 -3.043948 -3.043948 -1.1487965e-05 -0.00024089945 0.00012494253 8.1493029e-05 -3.043948 0 1035764 -3.043948 -3.043948 -3.3552058e-06 3.287802e-05 -6.17381e-05 1.8794463e-05 -3.043948 0 Loop time of 13.0675 on 1 procs for 704 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 = -3.04393520813 -3.04394801641 -3.04394801641 Force two-norm initial, final = 0.00770937 1.11539e-07 Force max component initial, final = 0.00741894 8.47329e-08 Final line search alpha, max atom move = 0.5 4.23665e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.788 | 12.788 | 12.788 | 0.0 | 97.86 Neigh | 0.0049713 | 0.0049713 | 0.0049713 | 0.0 | 0.04 Comm | 0.073802 | 0.073802 | 0.073802 | 0.0 | 0.56 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.01 Other | | 0.1997 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146615 ave 146615 max 146615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146615 Ave neighs/atom = 1263.92 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035764 -3.0422403 -3.0422403 6.5237782 -1.2051008 0.38301683 20.393418 -3.0422403 0 1035800 -3.0423915 -3.0423915 0.070866091 0.1727815 0.095586664 -0.055769886 -3.0423915 0 1035900 -3.0423972 -3.0423972 -0.10112482 -0.20906704 -0.086288335 -0.0080190939 -3.0423972 0 1036000 -3.0423977 -3.0423977 -0.023804098 -0.15212758 0.14039732 -0.059682033 -3.0423977 0 1036100 -3.0423979 -3.0423979 -0.026971769 -0.026075464 0.0011238063 -0.055963651 -3.0423979 0 1036200 -3.0423979 -3.0423979 0.0046738832 0.0074196055 0.018085265 -0.011483221 -3.0423979 0 1036300 -3.0423979 -3.0423979 -0.00014111205 0.00092633299 -3.0599815e-06 -0.0013466092 -3.0423979 0 1036400 -3.0423979 -3.0423979 -0.00078836231 0.0020943773 -0.0023926934 -0.0020667708 -3.0423979 0 1036471 -3.0423979 -3.0423979 2.0522657e-06 5.0019985e-06 1.0942676e-06 6.0531059e-08 -3.0423979 0 Loop time of 13.3893 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04224027492 -3.04239791017 -3.04239791017 Force two-norm initial, final = 0.02897 1.06453e-07 Force max component initial, final = 0.0279895 1.93573e-08 Final line search alpha, max atom move = 0.5 9.67865e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.099 | 13.099 | 13.099 | 0.0 | 97.83 Neigh | 0.011551 | 0.011551 | 0.011551 | 0.0 | 0.09 Comm | 0.07495 | 0.07495 | 0.07495 | 0.0 | 0.56 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.01 Other | | 0.2028 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146542 ave 146542 max 146542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146542 Ave neighs/atom = 1263.29 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 : 1036471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036471 -3.0409852 -3.0409852 5.4619344 -1.2233817 0.35765639 17.251528 -3.0409852 0 1036500 -3.0410891 -3.0410891 -1.0348569 -1.6352238 -0.64229302 -0.82705401 -3.0410891 0 1036600 -3.0410977 -3.0410977 0.15513665 -0.43398574 0.45231102 0.44708468 -3.0410977 0 1036700 -3.041099 -3.041099 0.12805375 0.10152147 0.19757556 0.085064217 -3.041099 0 1036800 -3.0410991 -3.0410991 0.00073015102 -0.01348352 0.093191556 -0.077517583 -3.0410991 0 1036900 -3.0410991 -3.0410991 -0.00094493377 -0.016196792 0.005554817 0.007807174 -3.0410991 0 1037000 -3.0410992 -3.0410992 0.0010540681 -0.0078059549 0.003414287 0.007553872 -3.0410992 0 1037100 -3.0410992 -3.0410992 0.0010034618 -0.0020486517 0.00021102029 0.0048480169 -3.0410992 0 1037194 -3.0410992 -3.0410992 -2.1736211e-05 -5.9478986e-05 -3.0163491e-05 2.4433843e-05 -3.0410992 0 Loop time of 13.4262 on 1 procs for 723 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04098517974 -3.04109915219 -3.04109915219 Force two-norm initial, final = 0.0245215 1.48304e-07 Force max component initial, final = 0.023688 8.17064e-08 Final line search alpha, max atom move = 0.5 4.08532e-08 Iterations, force evaluations = 723 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.129 | 13.129 | 13.129 | 0.0 | 97.78 Neigh | 0.016709 | 0.016709 | 0.016709 | 0.0 | 0.12 Comm | 0.075635 | 0.075635 | 0.075635 | 0.0 | 0.56 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.01 Other | | 0.204 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146470 ave 146470 max 146470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146470 Ave neighs/atom = 1262.67 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 : 1037194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037194 -3.0399708 -3.0399708 4.4189223 -1.1156872 0.31139132 14.061063 -3.0399708 0 1037200 -3.0400224 -3.0400224 0.048636346 1.5264265 2.0080963 -3.3886137 -3.0400224 0 1037300 -3.0400474 -3.0400474 -0.036138119 -0.017116276 -0.058882685 -0.032415396 -3.0400474 0 1037400 -3.0400476 -3.0400476 3.337502e-06 0.0074373251 -0.022746503 0.01531919 -3.0400476 0 1037500 -3.0400476 -3.0400476 -0.00674922 -0.00044719886 -0.010729682 -0.0090707788 -3.0400476 0 1037539 -3.0400476 -3.0400476 0.00050698712 0.0011327782 -0.00011379848 0.00050198161 -3.0400476 0 Loop time of 6.49534 on 1 procs for 345 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03997084369 -3.04004759741 -3.04004759741 Force two-norm initial, final = 0.0199969 2.04252e-06 Force max component initial, final = 0.0193148 1.55659e-06 Final line search alpha, max atom move = 1 1.55659e-06 Iterations, force evaluations = 345 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3397 | 6.3397 | 6.3397 | 0.0 | 97.60 Neigh | 0.018872 | 0.018872 | 0.018872 | 0.0 | 0.29 Comm | 0.037819 | 0.037819 | 0.037819 | 0.0 | 0.58 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.01 Other | | 0.09844 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146474 ave 146474 max 146474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146474 Ave neighs/atom = 1262.71 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037539 -3.0391877 -3.0391877 3.3990572 -0.93093493 0.24154255 10.886564 -3.0391877 0 1037600 -3.0392336 -3.0392336 -0.30084272 -0.098748083 -0.57753532 -0.22624476 -3.0392336 0 1037700 -3.0392347 -3.0392347 0.020794388 0.023239103 0.01349108 0.025652981 -3.0392347 0 1037800 -3.0392347 -3.0392347 -0.051382282 -0.019561358 -0.078209576 -0.056375911 -3.0392347 0 1037900 -3.0392347 -3.0392347 0.00013174297 0.0019577247 0.0012196202 -0.002782116 -3.0392347 0 1038000 -3.0392347 -3.0392347 0.0016446226 0.002409454 0.0022636456 0.00026076819 -3.0392347 0 1038100 -3.0392347 -3.0392347 -1.6790082e-06 -2.9113634e-06 -3.4998497e-06 1.3741887e-06 -3.0392347 0 1038200 -3.0392347 -3.0392347 -2.349813e-06 4.520252e-06 2.6098397e-06 -1.4179531e-05 -3.0392347 0 1038249 -3.0392347 -3.0392347 1.0082845e-09 6.0853273e-10 -7.6423586e-09 1.0058679e-08 -3.0392347 0 Loop time of 13.0215 on 1 procs for 710 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 = -3.03918767663 -3.0392347408 -3.0392347408 Force two-norm initial, final = 0.0154921 2.6141e-10 Force max component initial, final = 0.0149591 7.81012e-11 Final line search alpha, max atom move = 0.5 3.90506e-11 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.738 | 12.738 | 12.738 | 0.0 | 97.82 Neigh | 0.0090909 | 0.0090909 | 0.0090909 | 0.0 | 0.07 Comm | 0.074487 | 0.074487 | 0.074487 | 0.0 | 0.57 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.01 Other | | 0.199 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146424 ave 146424 max 146424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146424 Ave neighs/atom = 1262.28 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 : 1038249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038249 -3.0386263 -3.0386263 2.4233034 -0.70534891 0.17458216 7.800677 -3.0386263 0 1038300 -3.0386504 -3.0386504 -0.26661336 0.35137712 -0.67882875 -0.47238846 -3.0386504 0 1038400 -3.0386513 -3.0386513 -0.016730758 -0.034518266 0.0066296939 -0.0223037 -3.0386513 0 1038500 -3.0386513 -3.0386513 -0.00038203969 -0.0014345752 0.0036278812 -0.0033394251 -3.0386513 0 1038600 -3.0386513 -3.0386513 -0.00015824397 -0.00028822868 -6.1075974e-06 -0.00018039562 -3.0386513 0 1038602 -3.0386513 -3.0386513 3.6686411e-05 0.00011498715 -8.6506164e-05 8.1578248e-05 -3.0386513 0 Loop time of 6.49218 on 1 procs for 353 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03862631631 -3.03865132646 -3.03865132646 Force two-norm initial, final = 0.0111111 3.74819e-07 Force max component initial, final = 0.0107216 1.58076e-07 Final line search alpha, max atom move = 0.5 7.90379e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3466 | 6.3466 | 6.3466 | 0.0 | 97.76 Neigh | 0.00999 | 0.00999 | 0.00999 | 0.0 | 0.15 Comm | 0.036865 | 0.036865 | 0.036865 | 0.0 | 0.57 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.01 Other | | 0.09822 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146425 ave 146425 max 146425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146425 Ave neighs/atom = 1262.28 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 : 1038602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038602 -3.0382794 -3.0382794 1.4862976 -0.45311542 0.10260598 4.8094024 -3.0382794 0 1038700 -3.0382896 -3.0382896 0.0039506933 0.015151041 -0.0071268289 0.0038278678 -3.0382896 0 1038800 -3.0382897 -3.0382897 -0.036647421 -0.066853178 -0.0086704399 -0.034418643 -3.0382897 0 1038900 -3.0382897 -3.0382897 0.0061445059 -0.0065524413 0.014779134 0.010206825 -3.0382897 0 1039000 -3.0382897 -3.0382897 -0.00093455226 0.00035270652 -0.0021198444 -0.001036519 -3.0382897 0 1039100 -3.0382897 -3.0382897 -0.00077212933 0.00058578368 -0.0022493133 -0.00065285841 -3.0382897 0 1039200 -3.0382897 -3.0382897 5.933625e-06 -8.8104754e-06 6.5779663e-07 2.5953554e-05 -3.0382897 0 1039300 -3.0382897 -3.0382897 2.232484e-05 8.7514741e-06 3.5785781e-05 2.2437265e-05 -3.0382897 0 1039306 -3.0382897 -3.0382897 -1.926556e-06 3.9009582e-07 -4.5667531e-06 -1.6030106e-06 -3.0382897 0 Loop time of 13.2605 on 1 procs for 704 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 = -3.03827937406 -3.03828967098 -3.03828967098 Force two-norm initial, final = 0.00686611 1.09865e-08 Force max component initial, final = 0.00661151 6.27861e-09 Final line search alpha, max atom move = 0.5 3.13931e-09 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.984 | 12.984 | 12.984 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073899 | 0.073899 | 0.073899 | 0.0 | 0.56 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.01 Other | | 0.2012 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146361 ave 146361 max 146361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146361 Ave neighs/atom = 1261.73 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 : 1039306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039306 -3.038142 -3.038142 0.60071968 -0.16893561 0.039168401 1.9319262 -3.038142 0 1039400 -3.0381445 -3.0381445 -0.12405982 -0.052018969 -0.070938686 -0.2492218 -3.0381445 0 1039500 -3.0381445 -3.0381445 -0.023985242 -0.033649748 -0.024580184 -0.013725795 -3.0381445 0 1039600 -3.0381445 -3.0381445 -0.011331321 -0.0099159848 -0.031530388 0.0074524094 -3.0381445 0 1039661 -3.0381446 -3.0381446 -5.8828005e-07 -1.8780426e-06 1.7051397e-06 -1.5919373e-06 -3.0381446 0 Loop time of 6.6718 on 1 procs for 355 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 = -3.03814202891 -3.038144555 -3.038144555 Force two-norm initial, final = 0.00279999 2.27012e-07 Force max component initial, final = 0.00265614 5.02219e-08 Final line search alpha, max atom move = 0.5 2.5111e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5328 | 6.5328 | 6.5328 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037191 | 0.037191 | 0.037191 | 0.0 | 0.56 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.01 Other | | 0.1013 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146306 ave 146306 max 146306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146306 Ave neighs/atom = 1261.26 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 : 1039661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039661 -3.0382125 -3.0382125 -0.27941474 0.081421609 -0.029743502 -0.88992233 -3.0382125 0 1039700 -3.0382138 -3.0382138 0.010792312 0.086699123 0.060024687 -0.11434687 -3.0382138 0 1039800 -3.0382139 -3.0382139 -0.050538641 -0.016450017 -0.14188723 0.006721325 -3.0382139 0 1039900 -3.0382139 -3.0382139 -8.1355579e-05 -0.00036465468 0.0004950214 -0.00037443345 -3.0382139 0 1040000 -3.0382139 -3.0382139 -0.00017910998 0.00038636266 -0.00069021879 -0.00023347379 -3.0382139 0 1040016 -3.0382139 -3.0382139 2.9609647e-07 -6.1179727e-06 6.3165814e-06 6.8968064e-07 -3.0382139 0 Loop time of 6.59417 on 1 procs for 355 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 = -3.03821252649 -3.03821387194 -3.03821387194 Force two-norm initial, final = 0.00137253 2.05395e-07 Force max component initial, final = 0.00122358 5.78971e-08 Final line search alpha, max atom move = 0.5 2.89485e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4566 | 6.4566 | 6.4566 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036889 | 0.036889 | 0.036889 | 0.0 | 0.56 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.01 Other | | 0.1001 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146317 ave 146317 max 146317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146317 Ave neighs/atom = 1261.35 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 : 1040016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040016 -3.0384919 -3.0384919 -1.1209155 0.35258439 -0.093846936 -3.6214839 -3.0384919 0 1040100 -3.0384982 -3.0384982 -0.061858259 0.018144819 -0.11063557 -0.093084024 -3.0384982 0 1040200 -3.0384984 -3.0384984 -0.026502746 -0.026092665 -0.060586652 0.0071710785 -3.0384984 0 1040300 -3.0384985 -3.0384985 -0.0060614286 -0.01107691 -0.004099448 -0.0030079275 -3.0384985 0 1040400 -3.0384985 -3.0384985 -0.0036331366 -0.0033407281 -0.0044064656 -0.0031522162 -3.0384985 0 1040500 -3.0384985 -3.0384985 -9.4900489e-05 -0.00063806827 -0.0003092257 0.0006625925 -3.0384985 0 1040600 -3.0384985 -3.0384985 1.2259021e-05 9.4824397e-06 7.8834115e-06 1.9411213e-05 -3.0384985 0 1040648 -3.0384985 -3.0384985 -2.5045468e-07 -5.026543e-07 -3.4125967e-07 9.2549931e-08 -3.0384985 0 Loop time of 11.6956 on 1 procs for 632 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03849190442 -3.03849846862 -3.03849846862 Force two-norm initial, final = 0.00517991 1.07471e-09 Force max component initial, final = 0.00497919 6.91031e-10 Final line search alpha, max atom move = 1 6.91031e-10 Iterations, force evaluations = 632 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.453 | 11.453 | 11.453 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065428 | 0.065428 | 0.065428 | 0.0 | 0.56 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.01 Other | | 0.1766 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146372 ave 146372 max 146372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146372 Ave neighs/atom = 1261.83 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 : 1040648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040648 -3.0389845 -3.0389845 -1.9516421 0.58260134 -0.14572283 -6.2918047 -3.0389845 0 1040700 -3.0390017 -3.0390017 -0.41296376 -0.37496284 -0.53936694 -0.32456151 -3.0390017 0 1040800 -3.0390025 -3.0390025 0.023475608 0.027338985 0.01886768 0.024220159 -3.0390025 0 1040900 -3.0390026 -3.0390026 -0.074368678 -0.0099167981 -0.069846515 -0.14334272 -3.0390026 0 1041000 -3.0390026 -3.0390026 -0.0001610925 -0.00016329394 -0.00022744993 -9.2533623e-05 -3.0390026 0 1041004 -3.0390026 -3.0390026 -6.7370588e-06 -6.3338246e-06 -6.761068e-06 -7.1162838e-06 -3.0390026 0 Loop time of 6.60472 on 1 procs for 356 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 = -3.03898447966 -3.03900256763 -3.03900256763 Force two-norm initial, final = 0.00896494 2.65266e-07 Force max component initial, final = 0.00864981 6.18737e-08 Final line search alpha, max atom move = 0.5 3.09368e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4621 | 6.4621 | 6.4621 | 0.0 | 97.84 Neigh | 0.004199 | 0.004199 | 0.004199 | 0.0 | 0.06 Comm | 0.037328 | 0.037328 | 0.037328 | 0.0 | 0.57 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.01 Other | | 0.1005 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146568 ave 146568 max 146568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146568 Ave neighs/atom = 1263.52 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041004 -3.039697 -3.039697 -2.7860631 0.76699926 -0.21040129 -8.9147872 -3.039697 0 1041100 -3.039732 -3.039732 -0.38699195 -0.41628291 -0.16768032 -0.57701263 -3.039732 0 1041200 -3.0397329 -3.0397329 -0.1328267 -0.12269853 -0.086447863 -0.1893337 -3.0397329 0 1041300 -3.0397329 -3.0397329 -0.031993091 -0.014015136 -0.041231168 -0.04073297 -3.0397329 0 1041400 -3.039733 -3.039733 -0.013319784 -0.012372704 -0.018315122 -0.0092715258 -3.039733 0 1041500 -3.039733 -3.039733 -0.0087245824 -0.0022404923 -0.011767718 -0.012165537 -3.039733 0 1041600 -3.039733 -3.039733 -0.00069141452 0.00020683188 -0.00022548865 -0.0020555868 -3.039733 0 1041700 -3.039733 -3.039733 5.1532745e-07 -2.6095778e-06 1.3779983e-05 -9.6244225e-06 -3.039733 0 1041709 -3.039733 -3.039733 -5.752922e-07 1.227451e-06 -4.3199434e-06 1.3666159e-06 -3.039733 0 Loop time of 13.1305 on 1 procs for 705 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 = -3.03969696958 -3.03973297477 -3.03973297477 Force two-norm initial, final = 0.0126856 8.65891e-09 Force max component initial, final = 0.0122538 5.93672e-09 Final line search alpha, max atom move = 0.5 2.96836e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.854 | 12.854 | 12.854 | 0.0 | 97.89 Neigh | 0.0047839 | 0.0047839 | 0.0047839 | 0.0 | 0.04 Comm | 0.073055 | 0.073055 | 0.073055 | 0.0 | 0.56 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.01 Other | | 0.198 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146676 ave 146676 max 146676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146676 Ave neighs/atom = 1264.45 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041709 -3.0406385 -3.0406385 -3.5995764 0.9227119 -0.26157857 -11.459863 -3.0406385 0 1041800 -3.0406986 -3.0406986 -0.12613471 -0.20646429 0.24884135 -0.4207812 -3.0406986 0 1041900 -3.0406987 -3.0406987 -0.00052463256 0.0084798192 0.0051609367 -0.015214654 -3.0406987 0 1042000 -3.0406987 -3.0406987 -0.00039113776 -0.00022589496 -0.00087057674 -7.694159e-05 -3.0406987 0 1042065 -3.0406987 -3.0406987 -2.4356714e-06 -3.5647952e-06 -3.7363794e-06 -5.8397175e-09 -3.0406987 0 Loop time of 6.66839 on 1 procs for 356 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 = -3.04063854438 -3.04069871945 -3.04069871945 Force two-norm initial, final = 0.0162977 1.69904e-07 Force max component initial, final = 0.0157484 3.70047e-08 Final line search alpha, max atom move = 0.5 1.85023e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5244 | 6.5244 | 6.5244 | 0.0 | 97.84 Neigh | 0.004926 | 0.004926 | 0.004926 | 0.0 | 0.07 Comm | 0.037498 | 0.037498 | 0.037498 | 0.0 | 0.56 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.01 Other | | 0.101 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146738 ave 146738 max 146738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146738 Ave neighs/atom = 1264.98 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 : 1042065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042065 -3.0418183 -3.0418183 -4.4143887 1.0050346 -0.30135275 -13.946848 -3.0418183 0 1042100 -3.041902 -3.041902 0.48732554 1.053047 0.20377218 0.20515744 -3.041902 0 1042200 -3.041908 -3.041908 -0.33646221 -0.38189633 -0.38503202 -0.24245828 -3.041908 0 1042300 -3.0419087 -3.0419087 0.058904843 0.0020480341 0.013845871 0.16082062 -3.0419087 0 1042400 -3.0419088 -3.0419088 0.033755285 0.045106073 0.056613801 -0.00045401861 -3.0419088 0 1042500 -3.0419088 -3.0419088 0.019360869 -0.0090327259 0.015726118 0.051389215 -3.0419088 0 1042600 -3.0419088 -3.0419088 0.015015385 0.029118231 0.0096813572 0.0062465665 -3.0419088 0 1042700 -3.0419088 -3.0419088 0.00011288624 -0.0055668858 -0.0021171464 0.0080226909 -3.0419088 0 1042800 -3.0419088 -3.0419088 -0.0005241739 -0.0011326724 -0.0021689292 0.0017290798 -3.0419088 0 1042900 -3.0419088 -3.0419088 6.0521574e-06 3.9139674e-05 0.00016474727 -0.00018573047 -3.0419088 0 1043000 -3.0419088 -3.0419088 5.4068734e-06 5.2519066e-06 1.0127494e-06 9.9559644e-06 -3.0419088 0 1043100 -3.0419088 -3.0419088 -8.3891004e-07 -8.8454443e-07 -5.1277045e-07 -1.1194152e-06 -3.0419088 0 1043200 -3.0419088 -3.0419088 9.776469e-09 9.017404e-09 2.5318784e-09 1.7780125e-08 -3.0419088 0 1043300 -3.0419088 -3.0419088 4.1690655e-10 3.9564587e-10 3.857961e-10 4.6927769e-10 -3.0419088 0 1043356 -3.0419088 -3.0419088 -2.2813645e-11 -2.0721749e-11 -3.4934036e-11 -1.2785152e-11 -3.0419088 0 Loop time of 24.0432 on 1 procs for 1291 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 = -3.04181831062 -3.04190881636 -3.04190881636 Force two-norm initial, final = 0.0198214 8.76359e-14 Force max component initial, final = 0.0191603 4.79768e-14 Final line search alpha, max atom move = 1 4.79768e-14 Iterations, force evaluations = 1291 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.537 | 23.537 | 23.537 | 0.0 | 97.90 Neigh | 0.005028 | 0.005028 | 0.005028 | 0.0 | 0.02 Comm | 0.13455 | 0.13455 | 0.13455 | 0.0 | 0.56 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.01 Other | | 0.3644 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146803 ave 146803 max 146803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146803 Ave neighs/atom = 1265.54 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 : 1043356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043356 -3.0432433 -3.0432433 -5.2164807 0.99803217 -0.32843266 -16.319042 -3.0432433 0 1043400 -3.043364 -3.043364 -0.45482625 0.49221841 -2.1535242 0.29682698 -3.043364 0 1043500 -3.0433693 -3.0433693 0.29059717 0.435343 0.21109036 0.22535816 -3.0433693 0 1043600 -3.0433694 -3.0433694 0.0052527542 0.11562392 -0.034648444 -0.065217218 -3.0433694 0 1043700 -3.0433695 -3.0433695 -0.016181711 -0.0076079437 -0.025923604 -0.015013584 -3.0433695 0 1043800 -3.0433695 -3.0433695 0.0018813392 0.00011440557 -0.001001676 0.0065312881 -3.0433695 0 1043900 -3.0433695 -3.0433695 -2.8128709e-05 2.66789e-05 3.4975414e-05 -0.00014604044 -3.0433695 0 1043928 -3.0433695 -3.0433695 -3.0978144e-05 5.0669877e-06 -1.8705795e-05 -7.9295624e-05 -3.0433695 0 Loop time of 10.756 on 1 procs for 572 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04324325958 -3.04336946832 -3.04336946832 Force two-norm initial, final = 0.0231776 1.21322e-07 Force max component initial, final = 0.0224109 1.08898e-07 Final line search alpha, max atom move = 0.5 5.44488e-08 Iterations, force evaluations = 572 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.527 | 10.527 | 10.527 | 0.0 | 97.88 Neigh | 0.0042 | 0.0042 | 0.0042 | 0.0 | 0.04 Comm | 0.060219 | 0.060219 | 0.060219 | 0.0 | 0.56 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.000664 | 0.000664 | 0.000664 | 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: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146864 ave 146864 max 146864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146864 Ave neighs/atom = 1266.07 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043928 -3.0449138 -3.0449138 -5.9867183 0.86943025 -0.33085899 -18.498726 -3.0449138 0 1044000 -3.045066 -3.045066 1.0381406 0.95549556 0.69842123 1.4605051 -3.045066 0 1044100 -3.0450767 -3.0450767 0.28731307 -0.059695188 0.56409017 0.35754423 -3.0450767 0 1044200 -3.0450788 -3.0450788 0.18368873 0.070296257 0.41065149 0.070118445 -3.0450788 0 1044300 -3.0450789 -3.0450789 -0.0055130501 -0.0019536361 -0.0084279175 -0.0061575966 -3.0450789 0 1044400 -3.0450789 -3.0450789 -0.0013964136 -9.6435738e-05 -0.0017477845 -0.0023450204 -3.0450789 0 1044500 -3.0450789 -3.0450789 -7.6064875e-05 -5.1992623e-05 -6.9706918e-05 -0.00010649508 -3.0450789 0 1044600 -3.0450789 -3.0450789 -5.3169837e-05 -2.1365815e-05 -5.7216084e-05 -8.0927611e-05 -3.0450789 0 1044634 -3.0450789 -3.0450789 -2.8776598e-09 1.796546e-08 -1.0565394e-08 -1.6033045e-08 -3.0450789 0 Loop time of 13.1018 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04491379493 -3.04507893629 -3.04507893629 Force two-norm initial, final = 0.0262555 2.06292e-09 Force max component initial, final = 0.0253933 4.28847e-10 Final line search alpha, max atom move = 0.5 2.14424e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.818 | 12.818 | 12.818 | 0.0 | 97.83 Neigh | 0.0090661 | 0.0090661 | 0.0090661 | 0.0 | 0.07 Comm | 0.07445 | 0.07445 | 0.07445 | 0.0 | 0.57 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.01 Other | | 0.1996 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146825 ave 146825 max 146825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146825 Ave neighs/atom = 1265.73 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 : 1044634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044634 -3.0468147 -3.0468147 -6.6474836 0.60830458 -0.26916989 -20.281585 -3.0468147 0 1044700 -3.0470155 -3.0470155 0.051370418 -0.10305399 0.27232392 -0.01515867 -3.0470155 0 1044800 -3.0470173 -3.0470173 0.020236115 0.026641102 0.063492564 -0.02942532 -3.0470173 0 1044900 -3.0470174 -3.0470174 0.0020499842 0.0045565766 0.0040709531 -0.0024775771 -3.0470174 0 1044986 -3.0470174 -3.0470174 1.8682305e-05 2.2385679e-05 1.1169273e-05 2.2491962e-05 -3.0470174 0 Loop time of 6.57035 on 1 procs for 352 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 = -3.04681465057 -3.04701735589 -3.04701735589 Force two-norm initial, final = 0.0287732 1.44878e-07 Force max component initial, final = 0.027827 3.24917e-08 Final line search alpha, max atom move = 0.5 1.62459e-08 Iterations, force evaluations = 352 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4236 | 6.4236 | 6.4236 | 0.0 | 97.77 Neigh | 0.01021 | 0.01021 | 0.01021 | 0.0 | 0.16 Comm | 0.036946 | 0.036946 | 0.036946 | 0.0 | 0.56 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.01 Other | | 0.09908 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146919 ave 146919 max 146919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146919 Ave neighs/atom = 1266.54 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 : 1044986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044986 -3.0489005 -3.0489005 -7.1069377 0.20856843 -0.12604031 -21.403341 -3.0489005 0 1045000 -3.0490908 -3.0490908 -0.21292643 0.43511333 -0.010953678 -1.0629389 -3.0490908 0 1045100 -3.049131 -3.049131 -0.034743684 -0.16899257 -0.023977939 0.088739456 -3.049131 0 1045200 -3.0491311 -3.0491311 0.0015160353 -0.0015938845 0.005330782 0.00081120849 -3.0491311 0 1045300 -3.0491311 -3.0491311 0.00029586846 0.00026150184 9.8226333e-05 0.0005278772 -3.0491311 0 1045345 -3.0491311 -3.0491311 -2.5165203e-07 -0.00014176888 0.00014578692 -4.7730007e-06 -3.0491311 0 Loop time of 6.66084 on 1 procs for 359 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 = -3.0489004645 -3.04913114549 -3.04913114549 Force two-norm initial, final = 0.0303624 3.44409e-07 Force max component initial, final = 0.0293504 1.99819e-07 Final line search alpha, max atom move = 0.5 9.99094e-08 Iterations, force evaluations = 359 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5031 | 6.5031 | 6.5031 | 0.0 | 97.63 Neigh | 0.018588 | 0.018588 | 0.018588 | 0.0 | 0.28 Comm | 0.038066 | 0.038066 | 0.038066 | 0.0 | 0.57 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.01 Other | | 0.1005 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147008 ave 147008 max 147008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147008 Ave neighs/atom = 1267.31 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 : 1045345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045345 -3.0510759 -3.0510759 -7.2596509 -0.40155112 0.13546388 -21.512866 -3.0510759 0 1045400 -3.0513038 -3.0513038 0.4128299 -1.2571014 -0.18114489 2.676736 -3.0513038 0 1045500 -3.0513118 -3.0513118 -0.22363506 -0.65054179 -0.38314092 0.36277752 -3.0513118 0 1045600 -3.0513126 -3.0513126 -0.095731863 -0.10689299 -0.11020364 -0.070098962 -3.0513126 0 1045700 -3.0513127 -3.0513127 -0.04342398 -0.042898685 -0.026113317 -0.061259937 -3.0513127 0 1045800 -3.0513127 -3.0513127 -0.0030773717 -0.0037190342 -0.0025655808 -0.0029475 -3.0513127 0 1045900 -3.0513127 -3.0513127 -1.4397732e-05 -6.6303234e-06 -0.00013933334 0.00010277047 -3.0513127 0 1046000 -3.0513127 -3.0513127 6.8575695e-06 6.3097184e-06 4.6389985e-07 1.379909e-05 -3.0513127 0 1046049 -3.0513127 -3.0513127 -7.5034943e-08 -2.109832e-08 -8.6761693e-09 -1.9533034e-07 -3.0513127 0 Loop time of 13.3538 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05107585137 -3.05131272626 -3.05131272626 Force two-norm initial, final = 0.0305323 3.6126e-10 Force max component initial, final = 0.0294843 2.67728e-10 Final line search alpha, max atom move = 0.5 1.33864e-10 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.061 | 13.061 | 13.061 | 0.0 | 97.81 Neigh | 0.011783 | 0.011783 | 0.011783 | 0.0 | 0.09 Comm | 0.075086 | 0.075086 | 0.075086 | 0.0 | 0.56 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.01 Other | | 0.2045 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147193 ave 147193 max 147193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147193 Ave neighs/atom = 1268.91 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 : 1046049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046049 -3.0531735 -3.0531735 -6.8652591 -1.1802826 0.59210212 -20.007597 -3.0531735 0 1046100 -3.053373 -3.053373 -0.42628751 -1.4651412 1.1484372 -0.96215855 -3.053373 0 1046200 -3.0533815 -3.0533815 0.034357756 0.041112631 0.16283422 -0.10087358 -3.0533815 0 1046300 -3.0533817 -3.0533817 -0.038977827 -0.01584128 -0.040048681 -0.061043521 -3.0533817 0 1046400 -3.0533817 -3.0533817 0.0053807115 0.0034083119 0.011976828 0.00075699496 -3.0533817 0 1046500 -3.0533818 -3.0533818 0.0069305693 0.028685647 0.024202107 -0.032096046 -3.0533818 0 1046600 -3.0533818 -3.0533818 7.8558277e-05 0.00023446384 0.00016326172 -0.00016205074 -3.0533818 0 1046700 -3.0533818 -3.0533818 -4.77859e-08 1.2405266e-06 2.4142672e-06 -3.7981515e-06 -3.0533818 0 1046708 -3.0533818 -3.0533818 3.2240486e-05 3.1905475e-05 2.4530922e-05 4.028506e-05 -3.0533818 0 Loop time of 12.3004 on 1 procs for 659 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05317353207 -3.05338176139 -3.05338176139 Force two-norm initial, final = 0.0284664 7.83309e-08 Force max component initial, final = 0.0274063 5.51871e-08 Final line search alpha, max atom move = 1 5.51871e-08 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.023 | 12.023 | 12.023 | 0.0 | 97.75 Neigh | 0.018154 | 0.018154 | 0.018154 | 0.0 | 0.15 Comm | 0.070496 | 0.070496 | 0.070496 | 0.0 | 0.57 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147218 ave 147218 max 147218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147218 Ave neighs/atom = 1269.12 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 : 1046708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046708 -3.0549479 -3.0549479 -5.7312164 -2.0911353 1.2815251 -16.384039 -3.0549479 0 1046800 -3.0550888 -3.0550888 0.3679042 0.41123663 0.46566044 0.22681552 -3.0550888 0 1046900 -3.0550908 -3.0550908 -0.0029209053 -0.009774461 -0.073563976 0.074575721 -3.0550908 0 1047000 -3.0550909 -3.0550909 0.00010636733 0.001041746 0.00062018803 -0.001342832 -3.0550909 0 1047100 -3.0550909 -3.0550909 0.00019778995 -0.00012785669 0.00057059116 0.00015063538 -3.0550909 0 1047200 -3.0550909 -3.0550909 6.7510877e-06 4.5115349e-05 -4.2698817e-05 1.7836731e-05 -3.0550909 0 1047300 -3.0550909 -3.0550909 -0.00022442186 -0.00024287752 -0.00025670375 -0.0001736843 -3.0550909 0 1047400 -3.0550909 -3.0550909 -1.4024805e-08 -1.4555447e-05 2.2292103e-05 -7.7787302e-06 -3.0550909 0 1047414 -3.0550909 -3.0550909 4.1489715e-09 -1.7235618e-06 5.9978518e-07 1.1362235e-06 -3.0550909 0 Loop time of 13.1821 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 = -3.05494789735 -3.05509085123 -3.05509085123 Force two-norm initial, final = 0.0235347 1.99361e-08 Force max component initial, final = 0.0224317 3.57973e-09 Final line search alpha, max atom move = 0.5 1.78987e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.903 | 12.903 | 12.903 | 0.0 | 97.88 Neigh | 0.0042939 | 0.0042939 | 0.0042939 | 0.0 | 0.03 Comm | 0.073934 | 0.073934 | 0.073934 | 0.0 | 0.56 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.01 Other | | 0.2003 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 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 : 1047414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047414 -3.0561223 -3.0561223 -3.7677448 -2.9586231 2.1634709 -10.508082 -3.0561223 0 1047500 -3.0561832 -3.0561832 0.16171448 0.12597313 -0.43873789 0.7979082 -3.0561832 0 1047600 -3.0561864 -3.0561864 0.38381351 0.27759495 0.40948737 0.46435821 -3.0561864 0 1047700 -3.056187 -3.056187 -0.015100789 -0.059217664 -0.12291843 0.13683373 -3.056187 0 1047800 -3.0561871 -3.0561871 0.025738763 0.09314745 0.02019067 -0.036121831 -3.0561871 0 1047900 -3.0561872 -3.0561872 0.0045390783 0.0010774571 0.0039886299 0.0085511481 -3.0561872 0 1048000 -3.0561872 -3.0561872 2.7160835e-05 5.7029932e-05 -8.3339044e-06 3.2786477e-05 -3.0561872 0 1048100 -3.0561872 -3.0561872 4.3153302e-07 7.0357365e-07 9.0436603e-07 -3.1334063e-07 -3.0561872 0 1048124 -3.0561872 -3.0561872 6.9613086e-11 -2.3872627e-10 1.164903e-09 -7.1733744e-10 -3.0561872 0 Loop time of 13.2585 on 1 procs for 710 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05612234417 -3.05618722606 -3.05618722606 Force two-norm initial, final = 0.0158244 1.18838e-10 Force max component initial, final = 0.0143812 2.33612e-11 Final line search alpha, max atom move = 0.5 1.16806e-11 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.981 | 12.981 | 12.981 | 0.0 | 97.90 Neigh | 0.004549 | 0.004549 | 0.004549 | 0.0 | 0.03 Comm | 0.073968 | 0.073968 | 0.073968 | 0.0 | 0.56 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.01 Other | | 0.1983 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147206 ave 147206 max 147206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147206 Ave neighs/atom = 1269.02 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048124 -3.0565069 -3.0565069 -1.2248161 -3.6299161 3.1029787 -3.1475109 -3.0565069 0 1048200 -3.0565215 -3.0565215 -0.256119 -0.22597447 -0.31519529 -0.22718725 -3.0565215 0 1048300 -3.0565221 -3.0565221 -0.069071599 -0.009440118 0.0090432233 -0.2068179 -3.0565221 0 1048400 -3.0565223 -3.0565223 -0.0054502485 0.057288748 0.094172897 -0.16781239 -3.0565223 0 1048500 -3.0565224 -3.0565224 -0.0064903518 -0.003022486 -0.015418712 -0.0010298576 -3.0565224 0 1048600 -3.0565224 -3.0565224 0.0033033328 0.0004345758 0.0036661756 0.0058092471 -3.0565224 0 1048700 -3.0565224 -3.0565224 0.0052186422 0.0026063632 0.011274476 0.0017750879 -3.0565224 0 1048800 -3.0565224 -3.0565224 -5.2346584e-05 0.00013210072 -0.00010574355 -0.00018339692 -3.0565224 0 1048900 -3.0565224 -3.0565224 -4.1428111e-05 -1.4239157e-05 -7.4195018e-06 -0.00010262567 -3.0565224 0 1049000 -3.0565224 -3.0565224 1.8975265e-07 5.3738343e-08 6.2698134e-07 -1.1146174e-07 -3.0565224 0 1049100 -3.0565224 -3.0565224 2.8492749e-08 1.7407106e-08 3.6070881e-08 3.2000262e-08 -3.0565224 0 1049182 -3.0565224 -3.0565224 -2.0318794e-10 -2.1251473e-10 -1.8045976e-10 -2.1658934e-10 -3.0565224 0 Loop time of 19.8618 on 1 procs for 1058 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 = -3.05650689748 -3.05652240655 -3.05652240655 Force two-norm initial, final = 0.00810331 7.40941e-13 Force max component initial, final = 0.00496665 2.96353e-13 Final line search alpha, max atom move = 0.5 1.48176e-13 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.448 | 19.448 | 19.448 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11079 | 0.11079 | 0.11079 | 0.0 | 0.56 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.01 Other | | 0.3018 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147322 ave 147322 max 147322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147322 Ave neighs/atom = 1270.02 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 : 1049182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049182 -3.056116 -3.056116 1.3908126 -3.9437976 3.8597222 4.2565131 -3.056116 0 1049200 -3.0561307 -3.0561307 1.4924591 1.6567586 1.3305287 1.49009 -3.0561307 0 1049300 -3.0561321 -3.0561321 -0.11016654 -0.022111316 -0.067683971 -0.24070433 -3.0561321 0 1049400 -3.0561322 -3.0561322 0.02652616 -0.031820865 0.031051479 0.080347867 -3.0561322 0 1049500 -3.0561323 -3.0561323 -0.0013900802 0.0018408407 0.0017021178 -0.0077131991 -3.0561323 0 1049600 -3.0561323 -3.0561323 0.00034434998 -6.6990923e-05 -0.00029593109 0.001395972 -3.0561323 0 1049700 -3.0561323 -3.0561323 -2.7476567e-05 -0.00029612837 -8.8316298e-05 0.00030201496 -3.0561323 0 1049800 -3.0561323 -3.0561323 -3.504695e-06 -1.0901225e-05 -2.3712489e-06 2.7583886e-06 -3.0561323 0 1049850 -3.0561323 -3.0561323 7.7062725e-06 1.8086071e-05 4.8112453e-06 2.2150104e-07 -3.0561323 0 Loop time of 12.6128 on 1 procs for 668 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 = -3.05611603715 -3.05613226921 -3.05613226921 Force two-norm initial, final = 0.00979462 2.65709e-08 Force max component initial, final = 0.00582354 2.47511e-08 Final line search alpha, max atom move = 1 2.47511e-08 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.35 | 12.35 | 12.35 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07057 | 0.07057 | 0.07057 | 0.0 | 0.56 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.01 Other | | 0.1915 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147366 ave 147366 max 147366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147366 Ave neighs/atom = 1270.4 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 : 1049850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049850 -3.0551624 -3.0551624 3.4374083 -3.9122224 4.2342878 9.9901595 -3.0551624 0 1049900 -3.0552099 -3.0552099 -0.59130857 -0.77016054 -0.92530055 -0.078464621 -3.0552099 0 1050000 -3.0552106 -3.0552106 -0.0035450058 0.0028434492 -0.011022805 -0.0024556616 -3.0552106 0 1050100 -3.0552106 -3.0552106 0.0016407627 -0.0025897185 0.017017639 -0.0095056324 -3.0552106 0 1050200 -3.0552106 -3.0552106 0.00037397142 0.0023269647 -0.0065930441 0.0053879936 -3.0552106 0 1050300 -3.0552106 -3.0552106 4.9690741e-05 -1.2104064e-05 0.00015446487 6.711418e-06 -3.0552106 0 1050400 -3.0552106 -3.0552106 -6.6923215e-06 -8.0106316e-06 -5.7505058e-06 -6.315827e-06 -3.0552106 0 1050500 -3.0552106 -3.0552106 1.1152282e-07 3.308986e-07 -4.8265747e-07 4.8632732e-07 -3.0552106 0 1050600 -3.0552106 -3.0552106 2.4475226e-08 1.2729642e-08 2.3963587e-08 3.6732449e-08 -3.0552106 0 1050648 -3.0552106 -3.0552106 -9.3108611e-10 1.9807077e-09 3.2841796e-09 -8.0581456e-09 -3.0552106 0 Loop time of 14.9601 on 1 procs for 798 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05516240432 -3.05521059078 -3.05521059078 Force two-norm initial, final = 0.0162744 1.2248e-11 Force max component initial, final = 0.0136691 1.1025e-11 Final line search alpha, max atom move = 1 1.1025e-11 Iterations, force evaluations = 798 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.634 | 14.634 | 14.634 | 0.0 | 97.82 Neigh | 0.014324 | 0.014324 | 0.014324 | 0.0 | 0.10 Comm | 0.083258 | 0.083258 | 0.083258 | 0.0 | 0.56 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.01 Other | | 0.2269 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147314 ave 147314 max 147314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147314 Ave neighs/atom = 1269.95 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 : 1050648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050648 -3.0539293 -3.0539293 4.6105669 -3.629127 4.2015225 13.259305 -3.0539293 0 1050700 -3.0540048 -3.0540048 -0.25401537 -0.4062846 -0.067111615 -0.28864988 -3.0540048 0 1050800 -3.0540065 -3.0540065 0.031290346 -0.082935996 0.02613275 0.15067429 -3.0540065 0 1050900 -3.0540065 -3.0540065 -0.012059497 1.6949059e-05 -0.039080218 0.0028847788 -3.0540065 0 1051000 -3.0540065 -3.0540065 0.00022538905 0.00019442943 -0.00077227853 0.0012540163 -3.0540065 0 1051100 -3.0540065 -3.0540065 0.0039859356 0.00299308 0.0025724412 0.0063922856 -3.0540065 0 1051200 -3.0540065 -3.0540065 0.0013393459 0.001296188 0.0014820124 0.0012398373 -3.0540065 0 1051300 -3.0540065 -3.0540065 0.00070168194 0.00087070573 0.00070940362 0.00052493648 -3.0540065 0 1051352 -3.0540065 -3.0540065 -9.8337327e-06 -1.7121345e-05 -1.4699963e-05 2.3201098e-06 -3.0540065 0 Loop time of 13.1357 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05392927703 -3.05400652655 -3.05400652655 Force two-norm initial, final = 0.0203199 7.17239e-08 Force max component initial, final = 0.0181458 2.34417e-08 Final line search alpha, max atom move = 0.5 1.17208e-08 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.846 | 12.846 | 12.846 | 0.0 | 97.79 Neigh | 0.013443 | 0.013443 | 0.013443 | 0.0 | 0.10 Comm | 0.074216 | 0.074216 | 0.074216 | 0.0 | 0.56 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.01 Other | | 0.2013 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147202 ave 147202 max 147202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147202 Ave neighs/atom = 1268.98 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 : 1051352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051352 -3.0526495 -3.0526495 4.9340085 -3.1964873 3.8254551 14.173058 -3.0526495 0 1051400 -3.0527333 -3.0527333 1.1757692 2.3169232 0.70263806 0.5077463 -3.0527333 0 1051500 -3.0527353 -3.0527353 -0.077444847 -0.036733275 -0.036244781 -0.15935648 -3.0527353 0 1051600 -3.0527353 -3.0527353 0.011754196 0.013525232 0.015582607 0.0061547493 -3.0527353 0 1051700 -3.0527353 -3.0527353 -0.00411824 -0.0070243255 -0.0028385137 -0.0024918808 -3.0527353 0 1051800 -3.0527353 -3.0527353 7.3131241e-06 9.3053757e-06 3.665119e-05 -2.4017193e-05 -3.0527353 0 1051900 -3.0527353 -3.0527353 2.8073784e-05 6.7190467e-05 2.4629536e-05 -7.5986507e-06 -3.0527353 0 1052000 -3.0527353 -3.0527353 3.1904016e-06 6.0494473e-06 5.7500998e-06 -2.2283422e-06 -3.0527353 0 1052043 -3.0527353 -3.0527353 -3.0650741e-07 -4.4659279e-07 -2.494935e-07 -2.2343593e-07 -3.0527353 0 Loop time of 12.8664 on 1 procs for 691 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05264951322 -3.05273533385 -3.05273533385 Force two-norm initial, final = 0.0212598 7.71265e-10 Force max component initial, final = 0.0194016 6.1161e-10 Final line search alpha, max atom move = 1 6.1161e-10 Iterations, force evaluations = 691 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.587 | 12.587 | 12.587 | 0.0 | 97.83 Neigh | 0.011372 | 0.011372 | 0.011372 | 0.0 | 0.09 Comm | 0.071995 | 0.071995 | 0.071995 | 0.0 | 0.56 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147182 ave 147182 max 147182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147182 Ave neighs/atom = 1268.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052043 -3.0514701 -3.0514701 4.6541303 -2.6913796 3.274411 13.37936 -3.0514701 0 1052100 -3.0515438 -3.0515438 -0.2243193 -0.20889097 -0.19141314 -0.27265379 -3.0515438 0 1052200 -3.0515459 -3.0515459 -0.0059348263 -0.017572347 -0.10686169 0.10662956 -3.0515459 0 1052300 -3.051546 -3.051546 0.013998437 0.012898237 0.015705957 0.013391117 -3.051546 0 1052400 -3.051546 -3.051546 -0.0017411296 -0.0082565544 -0.0031195269 0.0061526926 -3.051546 0 1052500 -3.051546 -3.051546 -0.00017973366 -6.9521833e-05 0.00039738775 -0.00086706689 -3.051546 0 1052600 -3.051546 -3.051546 -2.1588979e-06 2.0589365e-06 -3.8312204e-06 -4.7044097e-06 -3.051546 0 1052700 -3.051546 -3.051546 -4.6814059e-07 -2.2304098e-06 4.3307511e-07 3.9291291e-07 -3.051546 0 1052747 -3.051546 -3.051546 -5.2531458e-09 -4.3445492e-10 -1.5111125e-09 -1.381387e-08 -3.051546 0 Loop time of 13.1738 on 1 procs for 704 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 = -3.05147005334 -3.05154596147 -3.05154596147 Force two-norm initial, final = 0.0198704 3.21558e-11 Force max component initial, final = 0.0183205 1.89147e-11 Final line search alpha, max atom move = 0.5 9.45735e-12 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.887 | 12.887 | 12.887 | 0.0 | 97.83 Neigh | 0.010112 | 0.010112 | 0.010112 | 0.0 | 0.08 Comm | 0.074139 | 0.074139 | 0.074139 | 0.0 | 0.56 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.01 Other | | 0.2011 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147290 ave 147290 max 147290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147290 Ave neighs/atom = 1269.74 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 : 1052747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052747 -3.0504713 -3.0504713 3.9783156 -2.1631497 2.6168538 11.481243 -3.0504713 0 1052800 -3.0505261 -3.0505261 -0.098143602 -0.19178164 -0.19516205 0.092512883 -3.0505261 0 1052900 -3.0505277 -3.0505277 -0.0093067896 0.0071455051 -0.02140359 -0.013662284 -3.0505277 0 1053000 -3.0505277 -3.0505277 -0.0014410289 -0.0017028714 0.0011774619 -0.0037976774 -3.0505277 0 1053100 -3.0505277 -3.0505277 1.3988059e-05 -0.00034558075 0.00019930354 0.00018824139 -3.0505277 0 1053103 -3.0505277 -3.0505277 5.8864898e-07 2.6560169e-06 -6.3059784e-07 -2.5947209e-07 -3.0505277 0 Loop time of 6.92461 on 1 procs for 356 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 = -3.05047128125 -3.05052768276 -3.05052768276 Force two-norm initial, final = 0.0169603 6.38346e-08 Force max component initial, final = 0.0157259 1.25076e-08 Final line search alpha, max atom move = 0.5 6.25378e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7701 | 6.7701 | 6.7701 | 0.0 | 97.77 Neigh | 0.010711 | 0.010711 | 0.010711 | 0.0 | 0.15 Comm | 0.039024 | 0.039024 | 0.039024 | 0.0 | 0.56 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.01 Other | | 0.1041 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147278 ave 147278 max 147278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147278 Ave neighs/atom = 1269.64 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 : 1053103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053103 -3.0496939 -3.0496939 3.1132928 -1.6323321 1.96194 9.0102706 -3.0496939 0 1053200 -3.0497292 -3.0497292 -0.047579073 -0.094224359 -0.00084699171 -0.04766587 -3.0497292 0 1053300 -3.0497293 -3.0497293 -0.020006487 -0.0027345765 -0.044973371 -0.012311513 -3.0497293 0 1053400 -3.0497293 -3.0497293 0.0087098648 0.0090580321 0.017349549 -0.00027798684 -3.0497293 0 1053500 -3.0497293 -3.0497293 -0.00055315249 0.0020346921 -0.0012355466 -0.002458603 -3.0497293 0 1053600 -3.0497293 -3.0497293 -4.8861341e-05 -0.00014942742 0.00016497269 -0.0001621293 -3.0497293 0 1053700 -3.0497293 -3.0497293 -1.1779694e-06 -1.7531011e-06 -2.0713489e-06 2.9054172e-07 -3.0497293 0 1053800 -3.0497293 -3.0497293 -2.1984315e-08 1.5058729e-07 -2.4472393e-07 2.8183697e-08 -3.0497293 0 1053819 -3.0497293 -3.0497293 1.5919216e-08 8.0074289e-09 9.1468131e-09 3.0603405e-08 -3.0497293 0 Loop time of 13.3661 on 1 procs for 716 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 = -3.04969392059 -3.04972930907 -3.04972930907 Force two-norm initial, final = 0.0132727 4.82717e-11 Force max component initial, final = 0.0123445 4.19273e-11 Final line search alpha, max atom move = 1 4.19273e-11 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.077 | 13.077 | 13.077 | 0.0 | 97.84 Neigh | 0.010511 | 0.010511 | 0.010511 | 0.0 | 0.08 Comm | 0.075123 | 0.075123 | 0.075123 | 0.0 | 0.56 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.01 Other | | 0.2027 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147243 ave 147243 max 147243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147243 Ave neighs/atom = 1269.34 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 : 1053819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053819 -3.0491571 -3.0491571 2.1671414 -1.0939731 1.3300213 6.2653759 -3.0491571 0 1053900 -3.0491743 -3.0491743 0.021693645 0.21043301 0.028141393 -0.17349347 -3.0491743 0 1054000 -3.0491748 -3.0491748 0.070401888 0.076775546 0.061271841 0.073158276 -3.0491748 0 1054100 -3.0491749 -3.0491749 0.0029171005 -0.024611017 0.017055244 0.016307074 -3.0491749 0 1054200 -3.0491749 -3.0491749 -0.0078245098 -0.0086357995 -0.011433372 -0.0034043579 -3.0491749 0 1054300 -3.0491749 -3.0491749 0.0011632462 0.0025323463 0.004980619 -0.0040232266 -3.0491749 0 1054400 -3.0491749 -3.0491749 0.00079757388 0.00012231225 3.3231509e-05 0.0022371779 -3.0491749 0 1054500 -3.0491749 -3.0491749 -8.6286667e-05 -0.00010130827 -8.9110621e-05 -6.8441107e-05 -3.0491749 0 1054524 -3.0491749 -3.0491749 4.5328722e-06 3.4804501e-05 -1.9660929e-05 -1.5449552e-06 -3.0491749 0 Loop time of 13.2163 on 1 procs for 705 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 = -3.04915711196 -3.04917489385 -3.04917489385 Force two-norm initial, final = 0.00921829 6.19196e-08 Force max component initial, final = 0.0085856 4.77016e-08 Final line search alpha, max atom move = 0.5 2.38508e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.935 | 12.935 | 12.935 | 0.0 | 97.87 Neigh | 0.004889 | 0.004889 | 0.004889 | 0.0 | 0.04 Comm | 0.074276 | 0.074276 | 0.074276 | 0.0 | 0.56 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.01 Other | | 0.201 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147311 ave 147311 max 147311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147311 Ave neighs/atom = 1269.92 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054524 -3.048869 -3.048869 1.1630443 -0.57637909 0.70568903 3.3598231 -3.048869 0 1054600 -3.0488749 -3.0488749 0.049191646 0.062039982 0.071191137 0.01434382 -3.0488749 0 1054700 -3.048875 -3.048875 0.00014265307 -0.029968456 -0.028541487 0.058937902 -3.048875 0 1054800 -3.048875 -3.048875 -0.017099146 -0.0071138868 -0.011438352 -0.0327452 -3.048875 0 1054900 -3.048875 -3.048875 -0.00073240451 -0.0005708453 -0.0011062902 -0.00052007808 -3.048875 0 1055000 -3.048875 -3.048875 -0.00025303153 0.00082493234 -0.00099148938 -0.00059253755 -3.048875 0 1055100 -3.048875 -3.048875 1.7586927e-05 8.9796319e-06 2.9750301e-05 1.4030848e-05 -3.048875 0 1055178 -3.048875 -3.048875 -1.9560497e-05 -2.851433e-05 8.2199104e-07 -3.0989152e-05 -3.048875 0 Loop time of 12.141 on 1 procs for 654 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0488690028 -3.04887502973 -3.04887502973 Force two-norm initial, final = 0.00496631 5.78845e-08 Force max component initial, final = 0.00460471 4.2471e-08 Final line search alpha, max atom move = 1 4.2471e-08 Iterations, force evaluations = 654 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.885 | 11.885 | 11.885 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068178 | 0.068178 | 0.068178 | 0.0 | 0.56 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.01 Other | | 0.1868 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147318 ave 147318 max 147318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147318 Ave neighs/atom = 1269.98 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 : 1055178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055178 -3.0488325 -3.0488325 0.17412887 -0.063499379 0.10186607 0.48401991 -3.0488325 0 1055200 -3.0488336 -3.0488336 -0.049754994 -0.025562721 -0.055880387 -0.067821873 -3.0488336 0 1055300 -3.0488337 -3.0488337 0.010273517 0.0069736546 0.025283422 -0.0014365266 -3.0488337 0 1055400 -3.0488337 -3.0488337 0.00087060722 1.4527535e-05 0.0017192431 0.00087805097 -3.0488337 0 1055500 -3.0488337 -3.0488337 -0.00029468849 0.00021170291 -0.00066655307 -0.00042921532 -3.0488337 0 1055533 -3.0488337 -3.0488337 -2.1999891e-08 5.8300111e-08 -2.1283406e-07 8.8534274e-08 -3.0488337 0 Loop time of 6.5928 on 1 procs for 355 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04883247316 -3.04883371577 -3.04883371577 Force two-norm initial, final = 0.000923098 4.77145e-08 Force max component initial, final = 0.000663411 1.40018e-08 Final line search alpha, max atom move = 0.5 7.00092e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4555 | 6.4555 | 6.4555 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037019 | 0.037019 | 0.037019 | 0.0 | 0.56 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.01 Other | | 0.09979 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147330 ave 147330 max 147330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147330 Ave neighs/atom = 1270.09 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 : 1055533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055533 -3.0490479 -3.0490479 -0.80873726 0.4168458 -0.47674505 -2.3663125 -3.0490479 0 1055600 -3.0490513 -3.0490513 -0.047503301 0.10503443 -0.14314921 -0.10439513 -3.0490513 0 1055700 -3.0490514 -3.0490514 -0.099528175 -0.08621378 -0.098843969 -0.11352678 -3.0490514 0 1055800 -3.0490515 -3.0490515 -0.042087203 -0.043614499 -0.063403279 -0.019243832 -3.0490515 0 1055900 -3.0490515 -3.0490515 0.024945188 0.027877938 0.013251352 0.033706274 -3.0490515 0 1056000 -3.0490515 -3.0490515 0.0042280905 0.0097986189 -0.0052568054 0.0081424582 -3.0490515 0 1056100 -3.0490515 -3.0490515 -0.00038451827 0.0018172158 -0.0034222604 0.00045148976 -3.0490515 0 1056200 -3.0490515 -3.0490515 -0.0020349466 -0.0014644625 -0.0030125627 -0.0016278147 -3.0490515 0 1056300 -3.0490515 -3.0490515 -0.00026148899 -0.00047692761 -0.00027827389 -2.9265491e-05 -3.0490515 0 1056400 -3.0490515 -3.0490515 -2.0244628e-05 2.5324117e-05 -1.4272195e-05 -7.1785806e-05 -3.0490515 0 1056500 -3.0490515 -3.0490515 2.1520274e-07 5.3845045e-07 1.6907802e-07 -6.1920266e-08 -3.0490515 0 1056600 -3.0490515 -3.0490515 1.0566463e-10 7.6023732e-09 -4.207081e-10 -6.8646712e-09 -3.0490515 0 1056700 -3.0490515 -3.0490515 3.0094552e-09 2.0787283e-10 4.128532e-09 4.6919607e-09 -3.0490515 0 1056728 -3.0490515 -3.0490515 7.1727352e-09 1.362212e-09 9.692145e-09 1.0463849e-08 -3.0490515 0 Loop time of 22.3404 on 1 procs for 1195 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04904787088 -3.04905149055 -3.04905149055 Force two-norm initial, final = 0.00351453 1.97587e-11 Force max component initial, final = 0.00324337 1.43423e-11 Final line search alpha, max atom move = 1 1.43423e-11 Iterations, force evaluations = 1195 2385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.874 | 21.874 | 21.874 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12483 | 0.12483 | 0.12483 | 0.0 | 0.56 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0014055 | 0.0014055 | 0.0014055 | 0.0 | 0.01 Other | | 0.34 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147319 ave 147319 max 147319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147319 Ave neighs/atom = 1269.99 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 : 1056728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056728 -3.0495129 -3.0495129 -1.7352229 0.88885408 -1.0426486 -5.0518743 -3.0495129 0 1056800 -3.0495256 -3.0495256 0.041491564 -0.10406928 0.094368843 0.13417513 -3.0495256 0 1056900 -3.0495257 -3.0495257 0.0016942934 -0.090252824 0.070108974 0.02522673 -3.0495257 0 1057000 -3.0495257 -3.0495257 -0.001073155 -0.0065609892 0.0024999336 0.00084159058 -3.0495257 0 1057100 -3.0495257 -3.0495257 -0.002039446 -0.0019305521 -0.00012594966 -0.0040618363 -3.0495257 0 1057200 -3.0495257 -3.0495257 -0.0010850462 -0.0012278388 -0.0011804519 -0.00084684775 -3.0495257 0 1057300 -3.0495257 -3.0495257 -3.4860668e-05 -0.00030878893 0.00025545282 -5.1245896e-05 -3.0495257 0 1057325 -3.0495257 -3.0495257 -4.6501876e-05 -0.00021361482 0.00013573693 -6.1627733e-05 -3.0495257 0 Loop time of 11.1338 on 1 procs for 597 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04951294597 -3.04952571806 -3.04952571806 Force two-norm initial, final = 0.00743193 3.81333e-07 Force max component initial, final = 0.00692393 2.92731e-07 Final line search alpha, max atom move = 1 2.92731e-07 Iterations, force evaluations = 597 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.902 | 10.902 | 10.902 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061819 | 0.061819 | 0.061819 | 0.0 | 0.56 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147354 ave 147354 max 147354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147354 Ave neighs/atom = 1270.29 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 : 1057325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057325 -3.0502207 -3.0502207 -2.6099721 1.3565189 -1.615665 -7.5707701 -3.0502207 0 1057400 -3.0502475 -3.0502475 0.24956581 0.11763695 0.39912856 0.23193192 -3.0502475 0 1057500 -3.0502484 -3.0502484 0.012908662 -0.030671557 0.086472157 -0.017074614 -3.0502484 0 1057600 -3.0502484 -3.0502484 -0.017367271 0.048554055 -0.046960296 -0.053695572 -3.0502484 0 1057700 -3.0502484 -3.0502484 -0.001420443 -0.0015379508 -0.0012775135 -0.0014458648 -3.0502484 0 1057794 -3.0502484 -3.0502484 -0.00014324264 -0.00021137752 -0.00022835832 1.000791e-05 -3.0502484 0 Loop time of 8.68765 on 1 procs for 469 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 = -3.05022073328 -3.05024843935 -3.05024843935 Force two-norm initial, final = 0.011139 5.20063e-07 Force max component initial, final = 0.010375 3.12892e-07 Final line search alpha, max atom move = 0.5 1.56446e-07 Iterations, force evaluations = 469 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5023 | 8.5023 | 8.5023 | 0.0 | 97.87 Neigh | 0.0041933 | 0.0041933 | 0.0041933 | 0.0 | 0.05 Comm | 0.048623 | 0.048623 | 0.048623 | 0.0 | 0.56 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.01 Other | | 0.1318 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147466 ave 147466 max 147466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147466 Ave neighs/atom = 1271.26 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 : 1057794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057794 -3.0511544 -3.0511544 -3.3852608 1.8121027 -2.1600818 -9.8078032 -3.0511544 0 1057800 -3.0511861 -3.0511861 -1.0005172 -1.2968573 -0.98883467 -0.71585975 -3.0511861 0 1057900 -3.0511994 -3.0511994 0.054733309 0.27729287 0.14015296 -0.2532459 -3.0511994 0 1058000 -3.0512006 -3.0512006 0.048709521 -0.09210217 -0.020368534 0.25859927 -3.0512006 0 1058100 -3.0512007 -3.0512007 -0.026311412 -0.018680782 -0.0077627809 -0.052490674 -3.0512007 0 1058200 -3.0512008 -3.0512008 -0.0046492306 -0.0030775536 0.0020254982 -0.012895637 -3.0512008 0 1058300 -3.0512008 -3.0512008 -4.3132919e-05 -0.0010080747 -0.0022712079 0.0031498838 -3.0512008 0 1058400 -3.0512008 -3.0512008 0.00022695647 0.00050893035 0.00052847201 -0.00035653296 -3.0512008 0 1058499 -3.0512008 -3.0512008 -2.5974801e-06 5.1453683e-05 -0.00010624158 4.6995458e-05 -3.0512008 0 Loop time of 13.6479 on 1 procs for 705 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 = -3.05115435214 -3.05120075946 -3.05120075946 Force two-norm initial, final = 0.0144534 1.92268e-07 Force max component initial, final = 0.0134382 1.45538e-07 Final line search alpha, max atom move = 0.5 7.27688e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.361 | 13.361 | 13.361 | 0.0 | 97.90 Neigh | 0.006031 | 0.006031 | 0.006031 | 0.0 | 0.04 Comm | 0.07499 | 0.07499 | 0.07499 | 0.0 | 0.55 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.01 Other | | 0.2045 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147490 ave 147490 max 147490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147490 Ave neighs/atom = 1271.47 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 : 1058499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058499 -3.0522784 -3.0522784 -4.0062878 2.237743 -2.6958544 -11.560752 -3.0522784 0 1058500 -3.0522815 -3.0522815 1.8484908 3.4916865 1.7212447 0.33254103 -3.0522815 0 1058600 -3.0523421 -3.0523421 0.10275215 -0.43543043 0.28750383 0.45618304 -3.0523421 0 1058700 -3.052343 -3.052343 0.15333795 -0.016217919 0.17731 0.29892178 -3.052343 0 1058800 -3.0523434 -3.0523434 0.052457358 -0.031316356 0.04209136 0.14659707 -3.0523434 0 1058900 -3.0523435 -3.0523435 -0.0065874932 -0.018213752 -0.012628633 0.011079905 -3.0523435 0 1058959 -3.0523435 -3.0523435 0.00020656789 0.00021096971 0.00020173855 0.00020699541 -3.0523435 0 Loop time of 8.82994 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05227837399 -3.05234347907 -3.05234347907 Force two-norm initial, final = 0.0171016 6.23061e-07 Force max component initial, final = 0.0158362 2.88886e-07 Final line search alpha, max atom move = 1 2.88886e-07 Iterations, force evaluations = 460 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6338 | 8.6338 | 8.6338 | 0.0 | 97.78 Neigh | 0.011858 | 0.011858 | 0.011858 | 0.0 | 0.13 Comm | 0.049223 | 0.049223 | 0.049223 | 0.0 | 0.56 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.01 Other | | 0.1343 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147374 ave 147374 max 147374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147374 Ave neighs/atom = 1270.47 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 : 1058959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058959 -3.0535249 -3.0535249 -4.3358798 2.6863329 -3.1894578 -12.504515 -3.0535249 0 1059000 -3.0535952 -3.0535952 -0.08434407 1.7254051 -1.1994035 -0.77903376 -3.0535952 0 1059100 -3.0536016 -3.0536016 -0.020394396 -0.24348568 -0.21214725 0.39444974 -3.0536016 0 1059200 -3.0536024 -3.0536024 0.063011867 0.11581077 0.10400726 -0.030782433 -3.0536024 0 1059300 -3.0536025 -3.0536025 -0.042717724 -0.041065334 -0.071180822 -0.015907017 -3.0536025 0 1059400 -3.0536025 -3.0536025 0.041537241 0.020818767 0.061687584 0.042105371 -3.0536025 0 1059500 -3.0536025 -3.0536025 0.00032566941 0.00076003393 0.0010647776 -0.00084780328 -3.0536025 0 1059600 -3.0536025 -3.0536025 -3.5131058e-05 3.5617719e-05 -7.850806e-05 -6.2502835e-05 -3.0536025 0 1059664 -3.0536025 -3.0536025 -9.88474e-08 2.5002845e-07 -2.1058904e-06 1.5593197e-06 -3.0536025 0 Loop time of 16.1043 on 1 procs for 705 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 = -3.05352490631 -3.05360248783 -3.05360248783 Force two-norm initial, final = 0.0186543 4.76146e-09 Force max component initial, final = 0.0171243 2.88327e-09 Final line search alpha, max atom move = 0.5 1.44164e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.763 | 15.763 | 15.763 | 0.0 | 97.88 Neigh | 0.014091 | 0.014091 | 0.014091 | 0.0 | 0.09 Comm | 0.079279 | 0.079279 | 0.079279 | 0.0 | 0.49 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.01 Other | | 0.2469 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147358 ave 147358 max 147358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147358 Ave neighs/atom = 1270.33 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 : 1059664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059664 -3.054774 -3.054774 -4.2578339 3.0879272 -3.5871049 -12.274324 -3.054774 0 1059700 -3.0548432 -3.0548432 1.718794 1.5411675 3.4257813 0.1894333 -3.0548432 0 1059800 -3.0548497 -3.0548497 0.2327144 0.59201501 -0.22187306 0.32800125 -3.0548497 0 1059900 -3.0548499 -3.0548499 -0.028698794 -0.08368297 0.014461756 -0.016875169 -3.0548499 0 1060000 -3.0548499 -3.0548499 -0.0059334812 0.012958977 0.017318689 -0.04807811 -3.0548499 0 1060100 -3.0548499 -3.0548499 -0.0038470377 -0.0089397808 -0.0105678 0.0079664682 -3.0548499 0 1060200 -3.0548499 -3.0548499 -0.0027083303 -0.00062588899 -0.0024400207 -0.0050590811 -3.0548499 0 1060300 -3.0548499 -3.0548499 0.0031463599 0.007292171 0.0039575158 -0.0018106072 -3.0548499 0 1060400 -3.0548499 -3.0548499 -0.0010613888 -0.00096367637 -0.00047737191 -0.0017431181 -3.0548499 0 1060468 -3.0548499 -3.0548499 6.0513264e-05 3.4137811e-05 8.1421042e-05 6.5980941e-05 -3.0548499 0 Loop time of 16.1611 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 = -3.05477395737 -3.05484987761 -3.05484987761 Force two-norm initial, final = 0.0186017 1.55433e-07 Force max component initial, final = 0.0168041 1.11449e-07 Final line search alpha, max atom move = 1 1.11449e-07 Iterations, force evaluations = 804 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.815 | 15.815 | 15.815 | 0.0 | 97.86 Neigh | 0.01088 | 0.01088 | 0.01088 | 0.0 | 0.07 Comm | 0.088742 | 0.088742 | 0.088742 | 0.0 | 0.55 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.01 Other | | 0.2451 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 1060468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060468 -3.0558355 -3.0558355 -3.5243927 3.4743844 -3.816846 -10.230717 -3.0558355 0 1060500 -3.0558878 -3.0558878 0.2322716 0.76446682 0.49306147 -0.5607135 -3.0558878 0 1060600 -3.0558903 -3.0558903 0.15133721 0.15279879 0.13153304 0.16967981 -3.0558903 0 1060700 -3.0558905 -3.0558905 0.027994317 0.014535888 0.011448547 0.057998516 -3.0558905 0 1060800 -3.0558905 -3.0558905 -0.0053476857 -0.04736625 -0.036684943 0.068008136 -3.0558905 0 1060900 -3.0558905 -3.0558905 0.0043189841 -0.002169128 0.00056359921 0.014562481 -3.0558905 0 1061000 -3.0558905 -3.0558905 0.0012197035 -0.00062641838 -0.00039487677 0.0046804057 -3.0558905 0 1061100 -3.0558905 -3.0558905 0.0014045626 0.00054415615 0.00012802866 0.0035415031 -3.0558905 0 1061200 -3.0558905 -3.0558905 1.0640705e-05 7.0231584e-06 1.3944298e-05 1.095466e-05 -3.0558905 0 1061300 -3.0558905 -3.0558905 1.8144154e-05 -1.7634082e-05 6.0514762e-05 1.1551781e-05 -3.0558905 0 1061400 -3.0558905 -3.0558905 2.4095215e-06 4.4531425e-06 1.3932161e-06 1.382206e-06 -3.0558905 0 1061500 -3.0558905 -3.0558905 4.6174031e-07 8.2808594e-07 -6.7808761e-07 1.2352226e-06 -3.0558905 0 1061535 -3.0558905 -3.0558905 -5.2174047e-09 7.5808771e-10 -6.2357664e-09 -1.0174535e-08 -3.0558905 0 Loop time of 23.6623 on 1 procs for 1067 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 = -3.05583548118 -3.05589051654 -3.05589051654 Force two-norm initial, final = 0.0161772 3.94575e-10 Force max component initial, final = 0.0140023 8.56616e-11 Final line search alpha, max atom move = 0.5 4.28308e-11 Iterations, force evaluations = 1067 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.173 | 23.173 | 23.173 | 0.0 | 97.93 Neigh | 0.0093837 | 0.0093837 | 0.0093837 | 0.0 | 0.04 Comm | 0.13454 | 0.13454 | 0.13454 | 0.0 | 0.57 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.0013745 | 0.0013745 | 0.0013745 | 0.0 | 0.01 Other | | 0.3441 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147130 ave 147130 max 147130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147130 Ave neighs/atom = 1268.36 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 : 1061535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061535 -3.0564556 -3.0564556 -1.9849211 3.7223414 -3.7847992 -5.8923057 -3.0564556 0 1061600 -3.0564784 -3.0564784 -0.084089463 -0.011405197 -0.19562882 -0.045234373 -3.0564784 0 1061700 -3.056479 -3.056479 -0.069385412 0.065950758 -0.10416742 -0.16993957 -3.056479 0 1061800 -3.0564791 -3.0564791 -0.025966828 0.0041896745 -0.051153473 -0.030936685 -3.0564791 0 1061900 -3.0564791 -3.0564791 -2.7188499e-05 -0.0037589264 0.0065952924 -0.0029179314 -3.0564791 0 1062000 -3.0564791 -3.0564791 -0.0006069299 -0.00091286921 -0.0010415577 0.00013363724 -3.0564791 0 1062100 -3.0564791 -3.0564791 0.00028462856 -0.00039556851 -4.6737708e-05 0.0012961919 -3.0564791 0 1062200 -3.0564791 -3.0564791 5.5007999e-05 4.9539492e-05 6.3105835e-05 5.2378671e-05 -3.0564791 0 1062239 -3.0564791 -3.0564791 -2.0559486e-07 -8.5052205e-07 -8.6400892e-07 1.0977464e-06 -3.0564791 0 Loop time of 22.5665 on 1 procs for 704 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 = -3.05645560674 -3.05647907621 -3.05647907621 Force two-norm initial, final = 0.0111536 4.95865e-09 Force max component initial, final = 0.00806268 1.50216e-09 Final line search alpha, max atom move = 0.5 7.51078e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.048 | 22.048 | 22.048 | 0.0 | 97.70 Neigh | 0.027055 | 0.027055 | 0.027055 | 0.0 | 0.12 Comm | 0.11148 | 0.11148 | 0.11148 | 0.0 | 0.49 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.00 Other | | 0.3788 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147198 ave 147198 max 147198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147198 Ave neighs/atom = 1268.95 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 : 1062239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062239 -3.0563809 -3.0563809 0.40131804 3.772686 -3.3881544 0.81942253 -3.0563809 0 1062300 -3.0563908 -3.0563908 0.0077247847 0.41032558 -0.14503576 -0.24211547 -3.0563908 0 1062400 -3.0563914 -3.0563914 0.11269472 0.1087337 0.13450015 0.0948503 -3.0563914 0 1062500 -3.0563914 -3.0563914 0.0041248866 -0.0085203734 0.0086423216 0.012252712 -3.0563914 0 1062600 -3.0563914 -3.0563914 0.002072351 2.6870387e-05 0.0024430236 0.0037471591 -3.0563914 0 1062700 -3.0563914 -3.0563914 -0.0001719912 2.8595307e-05 -0.0006576281 0.00011305918 -3.0563914 0 1062800 -3.0563914 -3.0563914 5.9379868e-06 5.372427e-06 1.5616564e-05 -3.175031e-06 -3.0563914 0 1062900 -3.0563914 -3.0563914 -2.1420045e-06 -3.3329182e-06 -1.2948371e-06 -1.7982583e-06 -3.0563914 0 1062945 -3.0563914 -3.0563914 1.2853609e-09 4.9142968e-09 -6.7869726e-10 -3.7951673e-10 -3.0563914 0 Loop time of 20.0634 on 1 procs for 706 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05638085195 -3.05639139428 -3.05639139428 Force two-norm initial, final = 0.00724464 2.26459e-10 Force max component initial, final = 0.00516168 5.65961e-11 Final line search alpha, max atom move = 0.5 2.8298e-11 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.701 | 19.701 | 19.701 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10707 | 0.10707 | 0.10707 | 0.0 | 0.53 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.00 Other | | 0.2538 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 1062945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062945 -3.0554846 -3.0554846 3.2928645 3.4714981 -2.6747009 9.0817962 -3.0554846 0 1063000 -3.055531 -3.055531 0.007567243 0.0017053764 -0.30738729 0.32838365 -3.055531 0 1063100 -3.055532 -3.055532 -0.016756506 0.086875991 -0.12111023 -0.016035282 -3.055532 0 1063200 -3.0555322 -3.0555322 -0.001027568 0.00018264285 -0.0013307381 -0.0019346089 -3.0555322 0 1063300 -3.0555322 -3.0555322 -0.0015817087 -0.0002481489 -0.0033577684 -0.0011392089 -3.0555322 0 1063400 -3.0555322 -3.0555322 -0.00088059895 -0.00011949154 -0.0017731763 -0.00074912902 -3.0555322 0 1063500 -3.0555322 -3.0555322 -6.2461824e-05 -0.00020561686 -0.00022068887 0.00023892027 -3.0555322 0 1063600 -3.0555322 -3.0555322 1.6352438e-05 -3.3735699e-05 6.7548937e-05 1.5244075e-05 -3.0555322 0 1063651 -3.0555322 -3.0555322 3.4604631e-08 -7.2045431e-08 -1.9773587e-07 3.735952e-07 -3.0555322 0 Loop time of 24.7925 on 1 procs for 706 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0554845911 -3.05553215709 -3.05553215709 Force two-norm initial, final = 0.0143612 2.8872e-08 Force max component initial, final = 0.0124257 7.57639e-09 Final line search alpha, max atom move = 0.5 3.78819e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.226 | 24.226 | 24.226 | 0.0 | 97.72 Neigh | 0.026875 | 0.026875 | 0.026875 | 0.0 | 0.11 Comm | 0.13019 | 0.13019 | 0.13019 | 0.0 | 0.53 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.00 Other | | 0.4081 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 1063651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063651 -3.0538641 -3.0538641 6.0017192 2.7645671 -1.7926245 17.033215 -3.0538641 0 1063700 -3.0539871 -3.0539871 -0.92680575 -0.16464772 -1.6073522 -1.0084173 -3.0539871 0 1063800 -3.0539938 -3.0539938 0.11237323 -0.19123217 0.42618279 0.10216906 -3.0539938 0 1063900 -3.0539947 -3.0539947 0.082262888 -0.035680698 0.11151316 0.1709562 -3.0539947 0 1064000 -3.0539948 -3.0539948 0.077519744 0.037887624 0.071325354 0.12334625 -3.0539948 0 1064100 -3.0539949 -3.0539949 0.011280754 -0.046126399 0.047600418 0.032368243 -3.0539949 0 1064200 -3.0539949 -3.0539949 -0.001811948 -0.0025002151 0.00027242627 -0.0032080552 -3.0539949 0 1064300 -3.0539949 -3.0539949 -0.00043698091 0.0052822193 6.3732889e-05 -0.006656895 -3.0539949 0 1064400 -3.0539949 -3.0539949 0.00045258378 -0.00095389668 0.0030073189 -0.00069567084 -3.0539949 0 1064500 -3.0539949 -3.0539949 -3.9609522e-05 -1.0571564e-05 -8.7550192e-05 -2.070681e-05 -3.0539949 0 1064568 -3.0539949 -3.0539949 -2.2123801e-05 -1.7942906e-05 -3.6462542e-05 -1.1965956e-05 -3.0539949 0 Loop time of 24.0206 on 1 procs for 917 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 = -3.05386411645 -3.05399489782 -3.05399489782 Force two-norm initial, final = 0.0246787 6.39673e-08 Force max component initial, final = 0.0233093 4.99176e-08 Final line search alpha, max atom move = 1 4.99176e-08 Iterations, force evaluations = 917 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.406 | 23.406 | 23.406 | 0.0 | 97.44 Neigh | 0.058628 | 0.058628 | 0.058628 | 0.0 | 0.24 Comm | 0.14286 | 0.14286 | 0.14286 | 0.0 | 0.59 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.01 Other | | 0.4114 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147050 ave 147050 max 147050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147050 Ave neighs/atom = 1267.67 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 : 1064568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064568 -3.0517938 -3.0517938 7.9589377 1.8141249 -0.96531224 23.028001 -3.0517938 0 1064600 -3.0519954 -3.0519954 -2.8581158 -3.3015822 -3.3673176 -1.9054477 -3.0519954 0 1064700 -3.0520105 -3.0520105 0.9232406 1.0623331 0.62197843 1.0854103 -3.0520105 0 1064800 -3.0520116 -3.0520116 -0.12302008 -0.13985415 -0.065062714 -0.16414338 -3.0520116 0 1064900 -3.0520117 -3.0520117 0.047983911 0.050725265 0.023258133 0.069968334 -3.0520117 0 1065000 -3.0520118 -3.0520118 -0.032345646 -0.010730206 -0.0097244871 -0.076582246 -3.0520118 0 1065100 -3.0520118 -3.0520118 -0.0038366938 -0.00033417922 1.4033521e-05 -0.011189936 -3.0520118 0 1065200 -3.0520118 -3.0520118 -0.00018392225 4.5347935e-05 6.0884554e-05 -0.00065799924 -3.0520118 0 1065272 -3.0520118 -3.0520118 1.2127726e-05 3.8290833e-05 3.5657423e-05 -3.7565079e-05 -3.0520118 0 Loop time of 24.4679 on 1 procs for 704 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05179379839 -3.05201176049 -3.05201176049 Force two-norm initial, final = 0.0328501 2.34152e-07 Force max component initial, final = 0.0315238 6.19418e-08 Final line search alpha, max atom move = 0.5 3.09709e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.936 | 23.936 | 23.936 | 0.0 | 97.83 Neigh | 0.043413 | 0.043413 | 0.043413 | 0.0 | 0.18 Comm | 0.13283 | 0.13283 | 0.13283 | 0.0 | 0.54 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.00 Other | | 0.3545 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147003 ave 147003 max 147003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147003 Ave neighs/atom = 1267.27 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 : 1065272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065272 -3.0495728 -3.0495728 8.8967284 0.80898213 -0.33454338 26.215746 -3.0495728 0 1065300 -3.0498258 -3.0498258 0.31090356 0.32905974 0.30575162 0.29789933 -3.0498258 0 1065400 -3.0498417 -3.0498417 -0.0032998056 -0.047889265 0.041318131 -0.0033282827 -3.0498417 0 1065500 -3.0498418 -3.0498418 -0.0006487749 -0.0023060957 -0.001043122 0.001402893 -3.0498418 0 1065600 -3.0498418 -3.0498418 0.0002191402 0.00080508847 -0.00052282598 0.00037515812 -3.0498418 0 1065625 -3.0498418 -3.0498418 -1.9506696e-05 -2.3854351e-06 -5.1265717e-05 -4.8689352e-06 -3.0498418 0 Loop time of 9.85369 on 1 procs for 353 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04957283208 -3.04984178582 -3.04984178582 Force two-norm initial, final = 0.0372439 2.07535e-07 Force max component initial, final = 0.0359043 7.02468e-08 Final line search alpha, max atom move = 0.5 3.51234e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.647 | 9.647 | 9.647 | 0.0 | 97.90 Neigh | 0.031263 | 0.031263 | 0.031263 | 0.0 | 0.32 Comm | 0.03916 | 0.03916 | 0.03916 | 0.0 | 0.40 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Other | | 0.1357 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146939 ave 146939 max 146939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146939 Ave neighs/atom = 1266.72 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 : 1065625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065625 -3.0474158 -3.0474158 8.9391597 -0.035188977 0.056060169 26.796608 -3.0474158 0 1065700 -3.0476821 -3.0476821 -0.045006522 0.53161622 -0.035605431 -0.63103035 -3.0476821 0 1065800 -3.0476896 -3.0476896 -0.092521505 -0.20861677 -0.45688294 0.38793519 -3.0476896 0 1065900 -3.04769 -3.04769 -0.079194707 -0.16004604 0.031315884 -0.10885396 -3.04769 0 1066000 -3.04769 -3.04769 -0.0031670221 -0.0056340952 0.0022500137 -0.0061169847 -3.04769 0 1066100 -3.04769 -3.04769 0.00042437324 -0.00026960429 0.0021308728 -0.00058814874 -3.04769 0 1066200 -3.04769 -3.04769 0.00012646757 4.009419e-05 0.00017111077 0.00016819774 -3.04769 0 1066300 -3.04769 -3.04769 6.730297e-07 -7.7942822e-07 -1.7738521e-06 4.5723694e-06 -3.04769 0 1066334 -3.04769 -3.04769 -5.6706225e-10 -6.012539e-09 1.7547543e-08 -1.3236191e-08 -3.04769 0 Loop time of 21.9598 on 1 procs for 709 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 = -3.04741580915 -3.04769004291 -3.04769004291 Force two-norm initial, final = 0.038031 2.31488e-10 Force max component initial, final = 0.0367194 7.26097e-11 Final line search alpha, max atom move = 0.5 3.63048e-11 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.439 | 21.439 | 21.439 | 0.0 | 97.63 Neigh | 0.028682 | 0.028682 | 0.028682 | 0.0 | 0.13 Comm | 0.12822 | 0.12822 | 0.12822 | 0.0 | 0.58 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.00 Other | | 0.3625 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146843 ave 146843 max 146843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146843 Ave neighs/atom = 1265.89 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 : 1066334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066334 -3.0454394 -3.0454394 8.3933244 -0.65791716 0.27249174 25.565399 -3.0454394 0 1066400 -3.0456748 -3.0456748 -0.23530477 -0.57672467 0.4934486 -0.62263824 -3.0456748 0 1066500 -3.0456822 -3.0456822 0.13266057 0.47853081 -0.028987848 -0.051561251 -3.0456822 0 1066600 -3.0456845 -3.0456845 0.061565 -0.016510302 0.36757408 -0.16636878 -3.0456845 0 1066700 -3.0456858 -3.0456858 -0.10485382 -0.15110478 -0.089495583 -0.0739611 -3.0456858 0 1066800 -3.0456861 -3.0456861 0.020780026 0.015072079 0.02791928 0.01934872 -3.0456861 0 1066900 -3.0456861 -3.0456861 -0.0001100269 -0.0002348966 0.00015197446 -0.00024715856 -3.0456861 0 1067000 -3.0456861 -3.0456861 -1.8724952e-06 -1.9656443e-05 -5.9475912e-06 1.9986549e-05 -3.0456861 0 1067041 -3.0456861 -3.0456861 -1.1860868e-08 -6.5212908e-08 7.7421724e-08 -4.7791419e-08 -3.0456861 0 Loop time of 18.0129 on 1 procs for 707 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04543943925 -3.04568610285 -3.04568610285 Force two-norm initial, final = 0.0362823 2.62007e-09 Force max component initial, final = 0.0350517 6.6828e-10 Final line search alpha, max atom move = 0.5 3.3414e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.578 | 17.578 | 17.578 | 0.0 | 97.59 Neigh | 0.029875 | 0.029875 | 0.029875 | 0.0 | 0.17 Comm | 0.10637 | 0.10637 | 0.10637 | 0.0 | 0.59 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.01 Other | | 0.2975 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146794 ave 146794 max 146794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146794 Ave neighs/atom = 1265.47 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 : 1067041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067041 -3.0436952 -3.0436952 7.5201996 -1.0347817 0.37314527 23.222235 -3.0436952 0 1067100 -3.0438873 -3.0438873 0.94211402 0.82319174 1.5047324 0.49841794 -3.0438873 0 1067200 -3.0438954 -3.0438954 0.29224587 0.33968746 0.14241723 0.39463293 -3.0438954 0 1067300 -3.0438973 -3.0438973 0.31217685 0.42793431 0.16700751 0.34158872 -3.0438973 0 1067400 -3.0438982 -3.0438982 0.11905119 -0.15977952 0.07147903 0.44545405 -3.0438982 0 1067500 -3.0438984 -3.0438984 3.060123e-06 0.0010596149 0.0010566545 -0.002107089 -3.0438984 0 1067600 -3.0438984 -3.0438984 5.774278e-07 -4.2149524e-06 -3.0490962e-08 5.9777268e-06 -3.0438984 0 1067700 -3.0438984 -3.0438984 -1.9724963e-07 8.4028936e-07 -4.9097652e-07 -9.4106174e-07 -3.0438984 0 1067705 -3.0438984 -3.0438984 7.5408448e-08 3.7957362e-07 3.8376492e-09 -1.5718592e-07 -3.0438984 0 Loop time of 19.6003 on 1 procs for 664 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 = -3.04369519231 -3.04389842107 -3.04389842107 Force two-norm initial, final = 0.0329701 6.59628e-10 Force max component initial, final = 0.0318563 5.21004e-10 Final line search alpha, max atom move = 0.5 2.60502e-10 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.212 | 19.212 | 19.212 | 0.0 | 98.02 Neigh | 0.010381 | 0.010381 | 0.010381 | 0.0 | 0.05 Comm | 0.094612 | 0.094612 | 0.094612 | 0.0 | 0.48 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.00 Other | | 0.2821 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146651 ave 146651 max 146651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146651 Ave neighs/atom = 1264.23 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 : 1067705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067705 -3.0444241 -3.0444241 -2.0246544 -0.39908338 0.59049142 -6.2653711 -3.0444241 0 1067800 -3.0444408 -3.0444408 -0.072681988 -0.21267475 -0.033815723 0.028444507 -3.0444408 0 1067900 -3.0444412 -3.0444412 0.088957648 0.081409953 0.079339862 0.10612313 -3.0444412 0 1068000 -3.0444414 -3.0444414 -0.010017149 0.072618021 -0.060283007 -0.042386459 -3.0444414 0 1068100 -3.0444415 -3.0444415 0.0078153649 0.0093773731 0.0038390564 0.010229665 -3.0444415 0 1068200 -3.0444415 -3.0444415 -0.0002190608 0.00034267851 -0.00018541294 -0.00081444797 -3.0444415 0 1068300 -3.0444415 -3.0444415 -1.2811211e-06 -2.0474787e-05 -1.0306227e-06 1.7662046e-05 -3.0444415 0 1068400 -3.0444415 -3.0444415 4.0322317e-08 3.105922e-08 7.3764549e-08 1.6143183e-08 -3.0444415 0 1068411 -3.0444415 -3.0444415 -2.4532642e-10 -1.3599277e-09 3.2550302e-09 -2.6310817e-09 -3.0444415 0 Loop time of 20.4738 on 1 procs for 706 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 = -3.04442409173 -3.04444147134 -3.04444147134 Force two-norm initial, final = 0.00893545 7.25519e-11 Force max component initial, final = 0.00859919 1.4875e-11 Final line search alpha, max atom move = 0.5 7.43752e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.079 | 20.079 | 20.079 | 0.0 | 98.07 Neigh | 0.0049112 | 0.0049112 | 0.0049112 | 0.0 | 0.02 Comm | 0.095322 | 0.095322 | 0.095322 | 0.0 | 0.47 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.00 Other | | 0.2937 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146699 ave 146699 max 146699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146699 Ave neighs/atom = 1264.65 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 : 1068411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068411 -3.0427405 -3.0427405 6.4877581 -1.2646304 0.53808673 20.189818 -3.0427405 0 1068500 -3.0428938 -3.0428938 -0.14237671 -0.14083125 0.086164393 -0.37246328 -3.0428938 0 1068600 -3.0428954 -3.0428954 0.14784566 0.19578712 0.073405926 0.17434392 -3.0428954 0 1068700 -3.0428955 -3.0428955 -0.026875635 -0.043594241 -0.050205885 0.013173223 -3.0428955 0 1068800 -3.0428955 -3.0428955 -0.0072216073 -0.0058047175 -0.015790405 -6.9699924e-05 -3.0428955 0 1068900 -3.0428955 -3.0428955 -0.00017693816 -5.2854224e-05 8.0271263e-06 -0.0004859874 -3.0428955 0 1069000 -3.0428955 -3.0428955 -5.0198012e-06 1.1044329e-06 -8.1084552e-05 6.4920715e-05 -3.0428955 0 1069100 -3.0428955 -3.0428955 2.6027736e-08 -9.4654591e-08 2.1461943e-07 -4.1881633e-08 -3.0428955 0 1069117 -3.0428955 -3.0428955 4.0505587e-10 -6.8562558e-09 5.8690552e-09 2.2023682e-09 -3.0428955 0 Loop time of 19.9565 on 1 procs for 706 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 = -3.04274051697 -3.04289552056 -3.04289552056 Force two-norm initial, final = 0.0286919 1.42319e-10 Force max component initial, final = 0.0277061 3.90376e-11 Final line search alpha, max atom move = 0.5 1.95188e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.567 | 19.567 | 19.567 | 0.0 | 98.05 Neigh | 0.015789 | 0.015789 | 0.015789 | 0.0 | 0.08 Comm | 0.079234 | 0.079234 | 0.079234 | 0.0 | 0.40 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.00 Other | | 0.2935 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146606 ave 146606 max 146606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146606 Ave neighs/atom = 1263.84 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 : 1069117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069117 -3.0414837 -3.0414837 5.4337025 -1.2817075 0.46786577 17.114949 -3.0414837 0 1069200 -3.0415924 -3.0415924 -0.65106072 -0.66983422 -1.1735182 -0.10982974 -3.0415924 0 1069300 -3.0415958 -3.0415958 0.25491905 0.17579399 0.12143898 0.46752417 -3.0415958 0 1069400 -3.0415961 -3.0415961 0.095562226 0.059080069 0.18753732 0.040069287 -3.0415961 0 1069500 -3.0415962 -3.0415962 -0.032077603 -0.035883867 -0.057582687 -0.0027662565 -3.0415962 0 1069600 -3.0415962 -3.0415962 -0.0056272556 0.00025451401 -0.012743911 -0.0043923696 -3.0415962 0 1069700 -3.0415962 -3.0415962 2.3558304e-05 0.00018644536 -0.00037438958 0.00025861913 -3.0415962 0 1069800 -3.0415962 -3.0415962 1.2727746e-07 -1.2301897e-05 -6.7280027e-07 1.335653e-05 -3.0415962 0 1069900 -3.0415962 -3.0415962 1.6327665e-06 4.7768159e-06 4.3999139e-06 -4.2784304e-06 -3.0415962 0 1069910 -3.0415962 -3.0415962 1.6016811e-06 -3.3489281e-06 9.0505932e-07 7.248912e-06 -3.0415962 0 Loop time of 20.6674 on 1 procs for 793 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04148366815 -3.04159624351 -3.04159624351 Force two-norm initial, final = 0.0243393 1.10679e-08 Force max component initial, final = 0.023497 9.95194e-09 Final line search alpha, max atom move = 1 9.95194e-09 Iterations, force evaluations = 793 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.219 | 20.219 | 20.219 | 0.0 | 97.83 Neigh | 0.015055 | 0.015055 | 0.015055 | 0.0 | 0.07 Comm | 0.13942 | 0.13942 | 0.13942 | 0.0 | 0.67 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.01 Other | | 0.2928 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146470 ave 146470 max 146470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146470 Ave neighs/atom = 1262.67 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 : 1069910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069910 -3.0404668 -3.0404668 4.4023452 -1.1547225 0.39695522 13.964803 -3.0404668 0 1070000 -3.0405427 -3.0405427 0.0051097392 0.060239452 -0.057202331 0.012292096 -3.0405427 0 1070100 -3.0405428 -3.0405428 0.0083156287 -0.0083575053 0.024263256 0.0090411359 -3.0405428 0 1070200 -3.0405428 -3.0405428 0.00049647492 0.0010658103 -0.00034241696 0.00076603138 -3.0405428 0 1070222 -3.0405428 -3.0405428 -0.00021261627 0.00069359663 -0.00048383207 -0.00084761337 -3.0405428 0 Loop time of 11.7157 on 1 procs for 312 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0404667937 -3.04054278531 -3.04054278531 Force two-norm initial, final = 0.0198697 1.90178e-06 Force max component initial, final = 0.0191797 1.16414e-06 Final line search alpha, max atom move = 1 1.16414e-06 Iterations, force evaluations = 312 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.487 | 11.487 | 11.487 | 0.0 | 98.05 Neigh | 0.029153 | 0.029153 | 0.029153 | 0.0 | 0.25 Comm | 0.038462 | 0.038462 | 0.038462 | 0.0 | 0.33 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.00 Other | | 0.1603 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146494 ave 146494 max 146494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146494 Ave neighs/atom = 1262.88 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 : 1070222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070222 -3.0396819 -3.0396819 3.3921773 -0.95474853 0.32270486 10.808576 -3.0396819 0 1070300 -3.0397277 -3.0397277 0.054139233 0.025344389 -0.02797132 0.16504463 -3.0397277 0 1070400 -3.0397283 -3.0397283 0.088454794 0.037241508 0.11506432 0.11305856 -3.0397283 0 1070500 -3.0397284 -3.0397284 0.11143507 0.096268899 0.15528648 0.082749836 -3.0397284 0 1070600 -3.0397284 -3.0397284 -0.010905413 -0.0024736681 -0.019516301 -0.010726269 -3.0397284 0 1070700 -3.0397284 -3.0397284 0.0022415205 0.004100444 0.0018221604 0.00080195695 -3.0397284 0 1070800 -3.0397284 -3.0397284 -0.0018180627 -0.0018924457 -0.0018240828 -0.0017376595 -3.0397284 0 1070900 -3.0397284 -3.0397284 0.0005807042 0.00018758723 0.00071913562 0.00083538974 -3.0397284 0 1070929 -3.0397284 -3.0397284 1.9509368e-06 5.2897204e-06 -6.1112943e-07 1.1742196e-06 -3.0397284 0 Loop time of 21.7485 on 1 procs for 707 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03968187975 -3.03972844705 -3.03972844705 Force two-norm initial, final = 0.0153891 6.28143e-08 Force max component initial, final = 0.0148496 1.24207e-08 Final line search alpha, max atom move = 0.5 6.21034e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.248 | 21.248 | 21.248 | 0.0 | 97.70 Neigh | 0.010601 | 0.010601 | 0.010601 | 0.0 | 0.05 Comm | 0.14138 | 0.14138 | 0.14138 | 0.0 | 0.65 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.00 Other | | 0.3471 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146404 ave 146404 max 146404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146404 Ave neighs/atom = 1262.1 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 : 1070929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070929 -3.0391204 -3.0391204 2.4127394 -0.72240193 0.22912336 7.7314968 -3.0391204 0 1071000 -3.0391443 -3.0391443 -0.047008226 0.341802 -0.28061252 -0.20221416 -3.0391443 0 1071100 -3.039145 -3.039145 -0.0073424962 0.096271248 -0.083402302 -0.034896435 -3.039145 0 1071200 -3.0391451 -3.0391451 -0.044300372 -0.019695368 -0.10804516 -0.0051605907 -3.0391451 0 1071300 -3.0391451 -3.0391451 0.009212668 0.0059037516 0.013877002 0.0078572508 -3.0391451 0 1071400 -3.0391451 -3.0391451 -0.00028185279 -0.00042052458 -0.00043014774 5.1139408e-06 -3.0391451 0 1071500 -3.0391451 -3.0391451 -1.5976291e-05 -5.313242e-05 -4.6436967e-05 5.1640513e-05 -3.0391451 0 1071600 -3.0391451 -3.0391451 8.4054467e-08 -7.1383554e-07 -7.3335717e-07 1.6993561e-06 -3.0391451 0 1071700 -3.0391451 -3.0391451 1.6153866e-06 5.1925567e-07 1.5456442e-07 4.1723397e-06 -3.0391451 0 1071800 -3.0391451 -3.0391451 2.0740271e-08 6.5436375e-08 4.5341942e-09 -7.7497557e-09 -3.0391451 0 1071900 -3.0391451 -3.0391451 3.0119127e-09 -4.9906217e-09 1.3357281e-08 6.6907873e-10 -3.0391451 0 1071971 -3.0391451 -3.0391451 -2.4685826e-10 -4.0122921e-10 2.5633866e-10 -5.9568423e-10 -3.0391451 0 Loop time of 30.3581 on 1 procs for 1042 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 = -3.03912040613 -3.03914507369 -3.03914507369 Force two-norm initial, final = 0.0110185 1.05195e-12 Force max component initial, final = 0.0106248 8.18607e-13 Final line search alpha, max atom move = 1 8.18607e-13 Iterations, force evaluations = 1042 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.756 | 29.756 | 29.756 | 0.0 | 98.02 Neigh | 0.011154 | 0.011154 | 0.011154 | 0.0 | 0.04 Comm | 0.13041 | 0.13041 | 0.13041 | 0.0 | 0.43 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.00 Other | | 0.4584 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146425 ave 146425 max 146425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146425 Ave neighs/atom = 1262.28 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 : 1071971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071971 -3.0387756 -3.0387756 1.4784801 -0.44941014 0.13561401 4.7492364 -3.0387756 0 1072000 -3.0387851 -3.0387851 -0.45598209 -0.54725797 -0.37557256 -0.44511574 -3.0387851 0 1072100 -3.0387856 -3.0387856 -0.058406881 -0.021720155 -0.16364591 0.010145421 -3.0387856 0 1072200 -3.0387857 -3.0387857 0.030049272 0.050358436 0.013212558 0.026576823 -3.0387857 0 1072300 -3.0387857 -3.0387857 -0.0021271383 -0.0016737967 -0.0023909109 -0.0023167073 -3.0387857 0 1072400 -3.0387857 -3.0387857 -0.00013098644 -0.00060585762 -0.00019714562 0.00041004393 -3.0387857 0 1072500 -3.0387857 -3.0387857 -0.00012647625 -9.740156e-06 -0.0001460563 -0.00022363229 -3.0387857 0 1072600 -3.0387857 -3.0387857 1.0934213e-05 1.1445899e-05 2.8438476e-05 -7.0817359e-06 -3.0387857 0 1072677 -3.0387857 -3.0387857 -1.5067202e-09 -1.5843375e-08 3.022254e-08 -1.8899326e-08 -3.0387857 0 Loop time of 21.4258 on 1 procs for 706 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03877559763 -3.03878566177 -3.03878566177 Force two-norm initial, final = 0.00678203 3.74672e-09 Force max component initial, final = 0.00652775 9.02911e-10 Final line search alpha, max atom move = 0.5 4.51456e-10 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.06 | 21.06 | 21.06 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077432 | 0.077432 | 0.077432 | 0.0 | 0.36 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.00 Other | | 0.2871 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146381 ave 146381 max 146381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146381 Ave neighs/atom = 1261.91 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 : 1072677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072677 -3.0386428 -3.0386428 0.57721679 -0.1641528 0.04850838 1.8472948 -3.0386428 0 1072700 -3.0386448 -3.0386448 -0.20252192 -0.10073982 -0.24147813 -0.26534781 -3.0386448 0 1072800 -3.0386452 -3.0386452 -0.029307576 -0.03458461 -0.050618986 -0.0027191329 -3.0386452 0 1072900 -3.0386452 -3.0386452 -0.0061948498 -0.023048845 -0.016663791 0.021128086 -3.0386452 0 1073000 -3.0386452 -3.0386452 0.012564635 -0.018204846 0.013094471 0.042804281 -3.0386452 0 1073047 -3.0386452 -3.0386452 -4.0133174e-07 -4.7917948e-07 -4.1167562e-06 3.3919404e-06 -3.0386452 0 Loop time of 9.75815 on 1 procs for 370 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 = -3.03864282764 -3.03864524953 -3.03864524953 Force two-norm initial, final = 0.00268418 1.02809e-07 Force max component initial, final = 0.00253937 2.58061e-08 Final line search alpha, max atom move = 0.5 1.29031e-08 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5871 | 9.5871 | 9.5871 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051819 | 0.051819 | 0.051819 | 0.0 | 0.53 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.00 Other | | 0.1186 | | | 1.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146318 ave 146318 max 146318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146318 Ave neighs/atom = 1261.36 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 : 1073047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073047 -3.0387205 -3.0387205 -0.30639223 0.095471624 -0.038319582 -0.97632874 -3.0387205 0 1073100 -3.0387218 -3.0387218 -0.042660644 0.1058981 -0.24358086 0.0097008178 -3.0387218 0 1073200 -3.0387219 -3.0387219 -0.0012205494 -0.013922962 -0.033452813 0.043714126 -3.0387219 0 1073300 -3.0387219 -3.0387219 0.011718995 -0.024266503 0.030858086 0.028565401 -3.0387219 0 1073400 -3.0387219 -3.0387219 -0.0062467696 -0.034070246 0.039032971 -0.023703034 -3.0387219 0 1073500 -3.0387219 -3.0387219 0.00062613163 -0.00038056271 0.0023721897 -0.00011323212 -3.0387219 0 1073600 -3.0387219 -3.0387219 -3.4702637e-05 5.6271222e-05 0.00012961965 -0.00028999879 -3.0387219 0 1073700 -3.0387219 -3.0387219 -2.6073281e-06 -5.499631e-07 -3.414955e-06 -3.8570662e-06 -3.0387219 0 1073746 -3.0387219 -3.0387219 -9.7857025e-07 -3.0356223e-07 -3.0248263e-07 -2.3296659e-06 -3.0387219 0 Loop time of 18.6668 on 1 procs for 699 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 = -3.03872047898 -3.03872190358 -3.03872190358 Force two-norm initial, final = 0.00148906 3.28593e-09 Force max component initial, final = 0.00134217 3.20261e-09 Final line search alpha, max atom move = 1 3.20261e-09 Iterations, force evaluations = 699 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.276 | 18.276 | 18.276 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10465 | 0.10465 | 0.10465 | 0.0 | 0.56 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.00 Other | | 0.2849 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146345 ave 146345 max 146345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146345 Ave neighs/atom = 1261.59 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 : 1073746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073746 -3.0390097 -3.0390097 -1.1539812 0.36956673 -0.11273988 -3.7187704 -3.0390097 0 1073800 -3.0390161 -3.0390161 -0.052158739 -0.1173043 -0.027224387 -0.011947528 -3.0390161 0 1073900 -3.0390165 -3.0390165 0.028854869 0.043815099 0.010390863 0.032358646 -3.0390165 0 1074000 -3.0390165 -3.0390165 -0.011014293 -0.0014268667 -0.0013005084 -0.030315504 -3.0390165 0 1074100 -3.0390166 -3.0390166 -0.00035898718 -0.00038537084 -0.00031466308 -0.00037692763 -3.0390166 0 1074200 -3.0390166 -3.0390166 0.0016161514 -0.0010538733 0.0043549807 0.0015473469 -3.0390166 0 1074300 -3.0390166 -3.0390166 0.00016567802 -0.000304919 0.00085707955 -5.5126489e-05 -3.0390166 0 1074305 -3.0390166 -3.0390166 -0.00010679904 -0.00040039179 -0.00010370865 0.00018370332 -3.0390166 0 Loop time of 18.7295 on 1 procs for 559 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03900966909 -3.03901655053 -3.03901655053 Force two-norm initial, final = 0.00531965 6.70626e-07 Force max component initial, final = 0.00511209 5.50351e-07 Final line search alpha, max atom move = 1 5.50351e-07 Iterations, force evaluations = 559 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.326 | 18.326 | 18.326 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11129 | 0.11129 | 0.11129 | 0.0 | 0.59 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.00 Other | | 0.2916 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146404 ave 146404 max 146404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146404 Ave neighs/atom = 1262.1 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 : 1074305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074305 -3.0395146 -3.0395146 -1.9964044 0.60480147 -0.20040989 -6.3936047 -3.0395146 0 1074400 -3.0395333 -3.0395333 -0.032971302 -0.01923475 -0.037575567 -0.042103588 -3.0395333 0 1074500 -3.0395333 -3.0395333 -0.020238626 -0.026921968 -0.013873984 -0.019919926 -3.0395333 0 1074600 -3.0395333 -3.0395333 -0.0067210088 -0.00047733331 -0.010646768 -0.0090389249 -3.0395333 0 1074660 -3.0395333 -3.0395333 -1.7962151e-05 -1.388202e-05 -1.9824804e-05 -2.0179629e-05 -3.0395333 0 Loop time of 10.481 on 1 procs for 355 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 = -3.03951461116 -3.03953332055 -3.03953332055 Force two-norm initial, final = 0.00911363 4.51829e-07 Force max component initial, final = 0.00878828 1.00617e-07 Final line search alpha, max atom move = 0.5 5.03083e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.195 | 10.195 | 10.195 | 0.0 | 97.27 Neigh | 0.004154 | 0.004154 | 0.004154 | 0.0 | 0.04 Comm | 0.089551 | 0.089551 | 0.089551 | 0.0 | 0.85 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.00 Other | | 0.1921 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146552 ave 146552 max 146552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146552 Ave neighs/atom = 1263.38 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074660 -3.0402418 -3.0402418 -2.8235215 0.80164122 -0.26617332 -9.0060325 -3.0402418 0 1074700 -3.0402773 -3.0402773 0.089292274 0.091073913 0.055349991 0.12145292 -3.0402773 0 1074800 -3.0402785 -3.0402785 0.056985397 0.056455091 0.020053686 0.094447415 -3.0402785 0 1074900 -3.0402787 -3.0402787 0.060672009 -3.3537273e-05 0.062899595 0.11914997 -3.0402787 0 1075000 -3.0402787 -3.0402787 0.0033634203 0.0039379813 0.0042696637 0.001882616 -3.0402787 0 1075100 -3.0402787 -3.0402787 -0.00060286151 -0.00031973493 -0.00062627813 -0.00086257148 -3.0402787 0 1075200 -3.0402787 -3.0402787 0.00011032598 2.6919922e-06 0.00031414379 1.4142155e-05 -3.0402787 0 1075281 -3.0402787 -3.0402787 1.4199407e-06 -1.7754354e-05 3.0557718e-05 -8.5435421e-06 -3.0402787 0 Loop time of 20.0204 on 1 procs for 621 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 = -3.0402418497 -3.04027870178 -3.04027870178 Force two-norm initial, final = 0.0128218 5.05188e-08 Force max component initial, final = 0.0123771 4.19869e-08 Final line search alpha, max atom move = 1 4.19869e-08 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.621 | 19.621 | 19.621 | 0.0 | 98.01 Neigh | 0.0057919 | 0.0057919 | 0.0057919 | 0.0 | 0.03 Comm | 0.12884 | 0.12884 | 0.12884 | 0.0 | 0.64 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.00 Other | | 0.2633 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146692 ave 146692 max 146692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146692 Ave neighs/atom = 1264.59 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075281 -3.0411995 -3.0411995 -3.6431554 0.95880484 -0.33587775 -11.552393 -3.0411995 0 1075300 -3.0412551 -3.0412551 0.2603438 0.70456077 0.58385657 -0.50738594 -3.0412551 0 1075400 -3.0412606 -3.0412606 -0.016381809 -0.083132887 0.093673459 -0.059686 -3.0412606 0 1075500 -3.0412607 -3.0412607 -0.0017406646 0.078263126 -0.045543597 -0.037941522 -3.0412607 0 1075600 -3.0412607 -3.0412607 0.00063329932 0.010550021 -0.0070318192 -0.0016183042 -3.0412607 0 1075700 -3.0412607 -3.0412607 -1.8071696e-05 -0.00026103917 8.0050146e-05 0.00012677394 -3.0412607 0 1075800 -3.0412607 -3.0412607 -9.143679e-05 0.0001124587 0.00010779079 -0.00049455986 -3.0412607 0 1075900 -3.0412607 -3.0412607 -8.8618812e-06 -4.783742e-05 -2.7808822e-05 4.9060599e-05 -3.0412607 0 1075987 -3.0412607 -3.0412607 -3.2570302e-08 -8.5948114e-08 1.0119322e-07 -1.1295601e-07 -3.0412607 0 Loop time of 17.5938 on 1 procs for 706 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 = -3.04119945072 -3.04126070864 -3.04126070864 Force two-norm initial, final = 0.0164358 1.12822e-08 Force max component initial, final = 0.0158729 2.63867e-09 Final line search alpha, max atom move = 0.5 1.31933e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.226 | 17.226 | 17.226 | 0.0 | 97.91 Neigh | 0.020697 | 0.020697 | 0.020697 | 0.0 | 0.12 Comm | 0.076915 | 0.076915 | 0.076915 | 0.0 | 0.44 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.01 Other | | 0.2685 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146787 ave 146787 max 146787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146787 Ave neighs/atom = 1265.41 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 : 1075987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075987 -3.0423953 -3.0423953 -4.4567276 1.0489473 -0.3978613 -14.021269 -3.0423953 0 1076000 -3.0424714 -3.0424714 -3.8775361 -1.3650991 -2.1642523 -8.103257 -3.0424714 0 1076100 -3.0424868 -3.0424868 0.004362681 0.042074056 -0.04399387 0.015007857 -3.0424868 0 1076200 -3.0424869 -3.0424869 0.0077984032 -0.043935773 0.0057406328 0.06159035 -3.0424869 0 1076300 -3.0424869 -3.0424869 -0.00061765011 0.00019679313 -0.0011729538 -0.00087678969 -3.0424869 0 1076400 -3.0424869 -3.0424869 -6.1807382e-05 0.00025258844 -6.3820305e-05 -0.00037419028 -3.0424869 0 1076500 -3.0424869 -3.0424869 3.406482e-05 -5.2157613e-05 0.00012848669 2.5865385e-05 -3.0424869 0 1076600 -3.0424869 -3.0424869 3.8353649e-05 4.897179e-05 3.0265201e-05 3.5823955e-05 -3.0424869 0 1076691 -3.0424869 -3.0424869 -1.707825e-07 -1.0784169e-06 9.2649456e-07 -3.6042517e-07 -3.0424869 0 Loop time of 22.9071 on 1 procs for 704 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04239526289 -3.04248686349 -3.04248686349 Force two-norm initial, final = 0.0199346 3.63958e-09 Force max component initial, final = 0.0192592 1.48067e-09 Final line search alpha, max atom move = 0.5 7.40334e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.347 | 22.347 | 22.347 | 0.0 | 97.55 Neigh | 0.0041912 | 0.0041912 | 0.0041912 | 0.0 | 0.02 Comm | 0.16445 | 0.16445 | 0.16445 | 0.0 | 0.72 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0323 | 0.0323 | 0.0323 | 0.0 | 0.14 Other | | 0.3593 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146843 ave 146843 max 146843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146843 Ave neighs/atom = 1265.89 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 : 1076691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076691 -3.0438336 -3.0438336 -5.2579047 1.0385101 -0.45223256 -16.359992 -3.0438336 0 1076700 -3.0439337 -3.0439337 -0.089165919 1.65417 2.1258847 -4.0475524 -3.0439337 0 1076800 -3.0439583 -3.0439583 -0.3937555 -0.039124691 -0.75046711 -0.39167469 -3.0439583 0 1076900 -3.04396 -3.04396 0.10364028 0.18125087 -0.058741519 0.18841149 -3.04396 0 1077000 -3.0439602 -3.0439602 -0.028808614 -0.10226993 -0.023955172 0.03979926 -3.0439602 0 1077100 -3.0439603 -3.0439603 -0.0070762092 -0.0077363299 -0.0019596346 -0.011532663 -3.0439603 0 1077200 -3.0439603 -3.0439603 -0.0002956669 -0.00035402922 -0.00068971301 0.00015674155 -3.0439603 0 1077300 -3.0439603 -3.0439603 1.2792977e-05 2.1205145e-05 6.079688e-05 -4.3623095e-05 -3.0439603 0 1077395 -3.0439603 -3.0439603 -9.5097803e-07 -1.2443157e-06 -7.0261286e-07 -9.0600553e-07 -3.0439603 0 Loop time of 21.4897 on 1 procs for 704 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04383360276 -3.04396031472 -3.04396031472 Force two-norm initial, final = 0.0232418 3.70433e-09 Force max component initial, final = 0.0224633 1.70768e-09 Final line search alpha, max atom move = 0.5 8.53842e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.022 | 21.022 | 21.022 | 0.0 | 97.82 Neigh | 0.02025 | 0.02025 | 0.02025 | 0.0 | 0.09 Comm | 0.13432 | 0.13432 | 0.13432 | 0.0 | 0.63 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.00 Other | | 0.3122 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146900 ave 146900 max 146900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146900 Ave neighs/atom = 1266.38 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077395 -3.0455098 -3.0455098 -5.9705714 0.93375135 -0.44340985 -18.402056 -3.0455098 0 1077400 -3.045619 -3.045619 1.2402892 0.98521635 4.4886466 -1.7529953 -3.045619 0 1077500 -3.045668 -3.045668 -0.59923305 -0.20923319 -0.93736996 -0.65109601 -3.045668 0 1077600 -3.0456733 -3.0456733 -0.069077527 0.065926322 -0.013079553 -0.26007935 -3.0456733 0 1077700 -3.0456735 -3.0456735 0.034500545 0.005078716 -0.040741125 0.13916404 -3.0456735 0 1077800 -3.0456736 -3.0456736 -0.0051476157 -0.029105563 0.0068784224 0.0067842933 -3.0456736 0 1077900 -3.0456736 -3.0456736 0.0092270568 0.0035897895 0.013239355 0.010852026 -3.0456736 0 1078000 -3.0456736 -3.0456736 -0.00044331474 -0.003258837 0.0040313488 -0.002102456 -3.0456736 0 1078099 -3.0456736 -3.0456736 -1.5334083e-05 -7.3770695e-05 8.6470359e-05 -5.8701913e-05 -3.0456736 0 Loop time of 24.1653 on 1 procs for 704 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04550976133 -3.04567359609 -3.04567359609 Force two-norm initial, final = 0.0261283 2.35162e-07 Force max component initial, final = 0.0252562 1.18627e-07 Final line search alpha, max atom move = 0.5 5.93135e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.727 | 23.727 | 23.727 | 0.0 | 98.19 Neigh | 0.010911 | 0.010911 | 0.010911 | 0.0 | 0.05 Comm | 0.094506 | 0.094506 | 0.094506 | 0.0 | 0.39 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.00 Other | | 0.3312 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146847 ave 146847 max 146847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146847 Ave neighs/atom = 1265.92 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 : 1078099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078099 -3.0473995 -3.0473995 -6.5779354 0.68844734 -0.40575546 -20.016498 -3.0473995 0 1078100 -3.0474079 -3.0474079 2.9597172 4.5514084 4.1255057 0.20223758 -3.0474079 0 1078200 -3.0475924 -3.0475924 -0.46220771 -0.37329386 -0.56744745 -0.44588182 -3.0475924 0 1078300 -3.0475958 -3.0475958 0.12229264 0.21686827 0.1606522 -0.010642542 -3.0475958 0 1078400 -3.0475966 -3.0475966 0.017943694 -0.10825493 -0.012997382 0.17508339 -3.0475966 0 1078500 -3.047597 -3.047597 0.048135124 0.073297274 0.17244971 -0.10134161 -3.047597 0 1078600 -3.0475971 -3.0475971 0.023308626 0.035340681 0.008191899 0.026393296 -3.0475971 0 1078700 -3.0475971 -3.0475971 0.0037652239 0.0022695902 0.0032119994 0.0058140821 -3.0475971 0 1078800 -3.0475971 -3.0475971 0.0003419584 -9.8592944e-06 0.00077711423 0.00025862026 -3.0475971 0 1078803 -3.0475971 -3.0475971 2.9932979e-05 0.00010187347 -7.0444313e-05 5.8369778e-05 -3.0475971 0 Loop time of 22.7757 on 1 procs for 704 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04739947246 -3.04759707001 -3.04759707001 Force two-norm initial, final = 0.0284058 3.33012e-07 Force max component initial, final = 0.0274587 1.39664e-07 Final line search alpha, max atom move = 0.5 6.98321e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.257 | 22.257 | 22.257 | 0.0 | 97.72 Neigh | 0.032011 | 0.032011 | 0.032011 | 0.0 | 0.14 Comm | 0.12227 | 0.12227 | 0.12227 | 0.0 | 0.54 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.00 Other | | 0.363 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146955 ave 146955 max 146955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146955 Ave neighs/atom = 1266.85 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 : 1078803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078803 -3.049443 -3.049443 -6.9409161 0.29466808 -0.27947941 -20.837937 -3.049443 0 1078900 -3.0496518 -3.0496518 0.5223309 -0.52783325 1.1921363 0.90268968 -3.0496518 0 1079000 -3.0496606 -3.0496606 0.0079627802 -0.25960913 0.38598689 -0.10248942 -3.0496606 0 1079100 -3.0496614 -3.0496614 0.0010384796 0.043423509 0.10194769 -0.14225576 -3.0496614 0 1079200 -3.0496616 -3.0496616 -0.025249323 0.053048605 -0.11012945 -0.01866712 -3.0496616 0 1079300 -3.0496616 -3.0496616 -0.003606971 -3.2018925e-06 -0.0038566316 -0.0069610794 -3.0496616 0 1079400 -3.0496616 -3.0496616 -8.4962989e-05 -0.00025331532 0.0002243246 -0.00022589825 -3.0496616 0 1079500 -3.0496616 -3.0496616 -4.425809e-06 -2.3293481e-05 -1.3252391e-05 2.3268445e-05 -3.0496616 0 1079510 -3.0496616 -3.0496616 -3.5925485e-08 -1.3231423e-07 1.1658162e-07 -9.2043848e-08 -3.0496616 0 Loop time of 22.0331 on 1 procs for 707 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04944299029 -3.0496615824 -3.0496615824 Force two-norm initial, final = 0.0295661 1.56173e-08 Force max component initial, final = 0.0285707 2.5484e-09 Final line search alpha, max atom move = 0.5 1.2742e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.532 | 21.532 | 21.532 | 0.0 | 97.73 Neigh | 0.010849 | 0.010849 | 0.010849 | 0.0 | 0.05 Comm | 0.18139 | 0.18139 | 0.18139 | 0.0 | 0.82 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.00 Other | | 0.3076 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147076 ave 147076 max 147076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147076 Ave neighs/atom = 1267.9 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 : 1079510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079510 -3.0515234 -3.0515234 -6.9134222 -0.27593206 -0.0073506729 -20.456984 -3.0515234 0 1079600 -3.051737 -3.051737 -0.051735257 0.096359484 -0.20342411 -0.048141143 -3.051737 0 1079700 -3.0517376 -3.0517376 -0.012950221 -0.022480094 0.013350822 -0.02972139 -3.0517376 0 1079800 -3.0517377 -3.0517377 -0.0036333513 -0.013470941 0.0012770461 0.0012938411 -3.0517377 0 1079900 -3.0517377 -3.0517377 -0.00038090037 0.0001941537 0.001229563 -0.0025664178 -3.0517377 0 1080000 -3.0517377 -3.0517377 -0.0006009526 -0.00015134896 -0.00046557896 -0.0011859299 -3.0517377 0 1080100 -3.0517377 -3.0517377 -2.4540374e-05 -1.3542641e-05 -4.6554276e-05 -1.3524206e-05 -3.0517377 0 Loop time of 16.3389 on 1 procs for 590 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05152341847 -3.05173768682 -3.05173768682 Force two-norm initial, final = 0.0290363 7.19675e-08 Force max component initial, final = 0.0280334 6.37662e-08 Final line search alpha, max atom move = 1 6.37662e-08 Iterations, force evaluations = 590 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.955 | 15.955 | 15.955 | 0.0 | 97.65 Neigh | 0.012684 | 0.012684 | 0.012684 | 0.0 | 0.08 Comm | 0.089902 | 0.089902 | 0.089902 | 0.0 | 0.55 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.00 Other | | 0.2801 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147177 ave 147177 max 147177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147177 Ave neighs/atom = 1268.77 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 : 1080100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080100 -3.053448 -3.053448 -6.2893618 -1.0136334 0.46150655 -18.315959 -3.053448 0 1080200 -3.053622 -3.053622 -0.09910842 -0.13331258 -0.089224783 -0.074787896 -3.053622 0 1080300 -3.0536222 -3.0536222 0.045530697 -0.0092622838 0.1615415 -0.015687123 -3.0536222 0 1080400 -3.0536223 -3.0536223 0.013415198 0.0060969111 0.018255963 0.015892718 -3.0536223 0 1080500 -3.0536223 -3.0536223 0.00036107093 0.0027135922 0.0017527902 -0.0033831696 -3.0536223 0 1080600 -3.0536223 -3.0536223 -7.4352707e-05 0.00038320906 0.00060835487 -0.0012146221 -3.0536223 0 1080700 -3.0536223 -3.0536223 -5.3351413e-05 -9.2758379e-06 6.9360429e-05 -0.00022013883 -3.0536223 0 1080800 -3.0536223 -3.0536223 -2.150568e-05 -7.205234e-06 3.189983e-06 -6.050179e-05 -3.0536223 0 1080810 -3.0536223 -3.0536223 2.0475308e-05 9.9290709e-06 4.0331319e-06 4.7463721e-05 -3.0536223 0 Loop time of 23.6297 on 1 procs for 710 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05344804461 -3.05362227508 -3.05362227508 Force two-norm initial, final = 0.0260578 7.26006e-08 Force max component initial, final = 0.0250866 6.50144e-08 Final line search alpha, max atom move = 0.5 3.25072e-08 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.204 | 23.204 | 23.204 | 0.0 | 98.20 Neigh | 0.025819 | 0.025819 | 0.025819 | 0.0 | 0.11 Comm | 0.10601 | 0.10601 | 0.10601 | 0.0 | 0.45 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.00 Other | | 0.293 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147246 ave 147246 max 147246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147246 Ave neighs/atom = 1269.36 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 : 1080810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080810 -3.054955 -3.054955 -4.8781022 -1.8578086 1.1315025 -13.908001 -3.054955 0 1080900 -3.0550588 -3.0550588 0.23644269 0.16237153 0.29907364 0.24788289 -3.0550588 0 1081000 -3.0550593 -3.0550593 -0.055361347 -0.20897177 -0.043190751 0.086078479 -3.0550593 0 1081100 -3.0550594 -3.0550594 -0.0047356494 -0.0019331863 -0.0021223493 -0.010151413 -3.0550594 0 1081172 -3.0550594 -3.0550594 -7.6315259e-06 -0.00018969295 -7.3246575e-05 0.00024004495 -3.0550594 0 Loop time of 10.8952 on 1 procs for 362 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05495499459 -3.05505941696 -3.05505941696 Force two-norm initial, final = 0.0200146 5.23222e-07 Force max component initial, final = 0.0190407 3.28657e-07 Final line search alpha, max atom move = 0.5 1.64328e-07 Iterations, force evaluations = 362 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.613 | 10.613 | 10.613 | 0.0 | 97.41 Neigh | 0.004962 | 0.004962 | 0.004962 | 0.0 | 0.05 Comm | 0.095521 | 0.095521 | 0.095521 | 0.0 | 0.88 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.00 Other | | 0.1815 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 1081172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081172 -3.0557841 -3.0557841 -2.6600642 -2.621053 2.0042316 -7.3633712 -3.0557841 0 1081200 -3.055817 -3.055817 -0.079742795 -0.33632495 0.048985848 0.048110719 -3.055817 0 1081300 -3.0558199 -3.0558199 -0.045500495 -0.16482623 0.17768898 -0.14936424 -3.0558199 0 1081400 -3.0558206 -3.0558206 0.036927686 -0.014112908 0.1303797 -0.0054837349 -3.0558206 0 1081500 -3.0558208 -3.0558208 -0.016611795 0.07134195 -0.10622494 -0.014952397 -3.0558208 0 1081600 -3.0558209 -3.0558209 -0.0069248467 -0.0028209812 -0.0095904381 -0.0083631207 -3.0558209 0 1081700 -3.0558209 -3.0558209 0.0045913965 -0.0075593804 0.010695849 0.010637721 -3.0558209 0 1081800 -3.0558209 -3.0558209 6.8374002e-05 0.00036704157 -7.199495e-05 -8.9924616e-05 -3.0558209 0 1081900 -3.0558209 -3.0558209 -6.9583534e-06 -9.4148248e-06 -7.4452649e-06 -4.0149705e-06 -3.0558209 0 1082000 -3.0558209 -3.0558209 -3.5699947e-07 1.1988431e-07 -1.1116039e-06 -7.9278802e-08 -3.0558209 0 1082064 -3.0558209 -3.0558209 -7.8018306e-09 8.4479481e-08 1.8056388e-09 -1.0969061e-07 -3.0558209 0 Loop time of 27.5955 on 1 procs for 892 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 = -3.05578409099 -3.05582091934 -3.05582091934 Force two-norm initial, final = 0.0115118 1.90333e-10 Force max component initial, final = 0.0100775 1.50128e-10 Final line search alpha, max atom move = 1 1.50128e-10 Iterations, force evaluations = 892 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.91 | 26.91 | 26.91 | 0.0 | 97.52 Neigh | 0.009156 | 0.009156 | 0.009156 | 0.0 | 0.03 Comm | 0.19081 | 0.19081 | 0.19081 | 0.0 | 0.69 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.00 Other | | 0.4837 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082064 -3.0558072 -3.0558072 -0.021186168 -3.1886049 2.8641825 0.26086382 -3.0558072 0 1082100 -3.055816 -3.055816 0.39911864 0.46673252 0.21721189 0.5134115 -3.055816 0 1082200 -3.0558167 -3.0558167 0.01712588 -0.18556452 0.093906561 0.1430356 -3.0558167 0 1082300 -3.055817 -3.055817 -0.17377393 -0.1936679 -0.15532007 -0.17233382 -3.055817 0 1082400 -3.0558172 -3.0558172 0.00074797274 0.059528001 -0.031367915 -0.025916168 -3.0558172 0 1082500 -3.0558172 -3.0558172 0.01013641 0.0067269121 0.013726687 0.0099556306 -3.0558172 0 1082600 -3.0558172 -3.0558172 -0.001292345 -0.0024447906 -0.0020034526 0.00057120817 -3.0558172 0 1082700 -3.0558172 -3.0558172 4.1800992e-05 0.00030112925 0.0003923324 -0.00056805868 -3.0558172 0 1082770 -3.0558172 -3.0558172 -2.3524186e-08 -1.5674422e-07 1.5239618e-08 7.0932043e-08 -3.0558172 0 Loop time of 20.831 on 1 procs for 706 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 = -3.05580718487 -3.05581717945 -3.05581717945 Force two-norm initial, final = 0.00612197 1.42662e-08 Force max component initial, final = 0.00436318 3.91579e-09 Final line search alpha, max atom move = 0.5 1.95789e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.406 | 20.406 | 20.406 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095773 | 0.095773 | 0.095773 | 0.0 | 0.46 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.00 Other | | 0.3278 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147302 ave 147302 max 147302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147302 Ave neighs/atom = 1269.84 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 : 1082770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082770 -3.0551153 -3.0551153 2.4487466 -3.4606915 3.4888683 7.318063 -3.0551153 0 1082800 -3.0551434 -3.0551434 0.16014768 -0.13814617 -0.084469334 0.70305855 -3.0551434 0 1082900 -3.0551455 -3.0551455 0.02994591 0.20066333 0.176395 -0.2872206 -3.0551455 0 1083000 -3.0551456 -3.0551456 -0.024756109 -0.12074417 -0.10341171 0.14988756 -3.0551456 0 1083100 -3.0551457 -3.0551457 0.0025682823 0.0022959913 0.0022558488 0.0031530066 -3.0551457 0 1083200 -3.0551457 -3.0551457 -0.00093290388 -0.0030722281 0.00076288709 -0.00048937058 -3.0551457 0 1083300 -3.0551457 -3.0551457 -0.00015747196 -0.0018004527 0.0009992844 0.00032875245 -3.0551457 0 1083400 -3.0551457 -3.0551457 0.00014741744 -0.00069575631 0.00064579372 0.0004922149 -3.0551457 0 1083473 -3.0551457 -3.0551457 -1.2017598e-06 2.3694121e-06 2.1148103e-06 -8.0895019e-06 -3.0551457 0 Loop time of 20.2372 on 1 procs for 703 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05511527322 -3.0551456738 -3.0551456738 Force two-norm initial, final = 0.0124622 5.06964e-08 Force max component initial, final = 0.0100138 1.2641e-08 Final line search alpha, max atom move = 0.5 6.3205e-09 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.852 | 19.852 | 19.852 | 0.0 | 98.10 Neigh | 0.020757 | 0.020757 | 0.020757 | 0.0 | 0.10 Comm | 0.08574 | 0.08574 | 0.08574 | 0.0 | 0.42 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.00 Other | | 0.2771 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147322 ave 147322 max 147322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147322 Ave neighs/atom = 1270.02 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083473 -3.053962 -3.053962 4.2253153 -3.4311756 3.7811071 12.326015 -3.053962 0 1083500 -3.0540263 -3.0540263 0.097511182 0.13083753 0.50262756 -0.34093155 -3.0540263 0 1083600 -3.0540299 -3.0540299 -0.03219586 0.059847428 0.14897549 -0.3054105 -3.0540299 0 1083700 -3.0540304 -3.0540304 -0.16360519 -0.067468682 -0.13288893 -0.29045797 -3.0540304 0 1083800 -3.0540305 -3.0540305 0.0036050891 0.020982285 0.02873904 -0.038906058 -3.0540305 0 1083900 -3.0540306 -3.0540306 0.023652416 0.017815526 0.016535046 0.036606677 -3.0540306 0 1084000 -3.0540306 -3.0540306 -0.0025221836 0.0013426202 -0.0047424534 -0.0041667176 -3.0540306 0 1084100 -3.0540306 -3.0540306 0.00016447545 0.0018009948 -0.0021337038 0.00082613532 -3.0540306 0 1084200 -3.0540306 -3.0540306 0.0010293354 0.0015682688 -0.00074396517 0.0022637027 -3.0540306 0 1084208 -3.0540306 -3.0540306 -0.00018687733 -0.00037237607 -0.00018925921 1.0032968e-06 -3.0540306 0 Loop time of 25.4125 on 1 procs for 735 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05396197784 -3.05403057975 -3.05403057975 Force two-norm initial, final = 0.0188747 8.92869e-07 Force max component initial, final = 0.0168689 5.09841e-07 Final line search alpha, max atom move = 0.5 2.5492e-07 Iterations, force evaluations = 735 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.926 | 24.926 | 24.926 | 0.0 | 98.09 Neigh | 0.016532 | 0.016532 | 0.016532 | 0.0 | 0.07 Comm | 0.13259 | 0.13259 | 0.13259 | 0.0 | 0.52 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.00 Other | | 0.3361 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147326 ave 147326 max 147326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147326 Ave neighs/atom = 1270.05 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 : 1084208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084208 -3.0526225 -3.0526225 5.0804969 -3.2164765 3.6765348 14.781433 -3.0526225 0 1084300 -3.0527157 -3.0527157 -0.012131414 -0.017770266 -0.0043816532 -0.014242323 -3.0527157 0 1084400 -3.0527158 -3.0527158 -0.015669975 -0.0059470175 -0.025527391 -0.015535517 -3.0527158 0 1084500 -3.0527158 -3.0527158 0.00048910913 0.0010139715 -0.00030655998 0.00075991589 -3.0527158 0 1084563 -3.0527158 -3.0527158 -4.9463555e-06 -5.5567106e-06 -3.7345319e-06 -5.5478239e-06 -3.0527158 0 Loop time of 9.58288 on 1 procs for 355 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05262247061 -3.0527157596 -3.0527157596 Force two-norm initial, final = 0.0220393 1.22429e-07 Force max component initial, final = 0.0202343 2.89802e-08 Final line search alpha, max atom move = 0.5 1.44901e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4074 | 9.4074 | 9.4074 | 0.0 | 98.17 Neigh | 0.0099859 | 0.0099859 | 0.0099859 | 0.0 | 0.10 Comm | 0.060185 | 0.060185 | 0.060185 | 0.0 | 0.63 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Other | | 0.1048 | | | 1.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084563 -3.0512984 -3.0512984 5.1808673 -2.8484528 3.3130608 15.077994 -3.0512984 0 1084600 -3.0513878 -3.0513878 -0.53359263 -0.91656792 -0.064985515 -0.61922445 -3.0513878 0 1084700 -3.0513926 -3.0513926 -0.094898165 -0.1506146 -0.25648484 0.12240495 -3.0513926 0 1084800 -3.0513932 -3.0513932 -0.23562256 -0.13991306 -0.20571516 -0.36123946 -3.0513932 0 1084900 -3.0513934 -3.0513934 -0.012098523 -0.017211771 -0.04763591 0.028552112 -3.0513934 0 1085000 -3.0513935 -3.0513935 -0.0033980913 -0.013014646 -0.004131158 0.0069515302 -3.0513935 0 1085100 -3.0513935 -3.0513935 -0.0092849109 -0.011679705 -0.0058166494 -0.010358378 -3.0513935 0 1085200 -3.0513935 -3.0513935 -0.00086396 -0.0010074749 0.0064964382 -0.0080808433 -3.0513935 0 1085300 -3.0513935 -3.0513935 0.00042302179 0.0015014191 -0.00077152838 0.00053917466 -3.0513935 0 1085400 -3.0513935 -3.0513935 0.00036953443 0.00030448124 0.00037986536 0.00042425668 -3.0513935 0 1085500 -3.0513935 -3.0513935 6.3643096e-06 5.9337559e-06 2.5840812e-05 -1.268164e-05 -3.0513935 0 1085600 -3.0513935 -3.0513935 5.8376945e-10 4.5497613e-08 -2.0364151e-08 -2.3382154e-08 -3.0513935 0 1085700 -3.0513935 -3.0513935 5.5768226e-10 -3.4376348e-09 -4.1556474e-10 5.5262463e-09 -3.0513935 0 1085719 -3.0513935 -3.0513935 -4.6071318e-09 -4.8975719e-09 -7.3486786e-09 -1.5751449e-09 -3.0513935 0 Loop time of 34.1554 on 1 procs for 1156 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 = -3.05129843596 -3.05139347527 -3.05139347527 Force two-norm initial, final = 0.0222324 1.34093e-11 Force max component initial, final = 0.0206466 1.00652e-11 Final line search alpha, max atom move = 1 1.00652e-11 Iterations, force evaluations = 1156 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.354 | 33.354 | 33.354 | 0.0 | 97.65 Neigh | 0.01093 | 0.01093 | 0.01093 | 0.0 | 0.03 Comm | 0.19101 | 0.19101 | 0.19101 | 0.0 | 0.56 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.0015283 | 0.0015283 | 0.0015283 | 0.0 | 0.00 Other | | 0.5971 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147110 ave 147110 max 147110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147110 Ave neighs/atom = 1268.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085719 -3.0501096 -3.0501096 4.7216686 -2.438556 2.796865 13.806697 -3.0501096 0 1085800 -3.050189 -3.050189 0.56780346 0.55449473 0.94197597 0.20693967 -3.050189 0 1085900 -3.0501894 -3.0501894 0.0165178 0.092740346 -0.051130983 0.0079440362 -3.0501894 0 1086000 -3.0501894 -3.0501894 -0.020339456 -0.02393524 -0.025180418 -0.01190271 -3.0501894 0 1086100 -3.0501894 -3.0501894 -0.0014357513 -0.0020900222 0.0002443153 -0.002461547 -3.0501894 0 1086200 -3.0501894 -3.0501894 0.00046359791 0.00059506721 0.00036404654 0.00043167998 -3.0501894 0 1086300 -3.0501894 -3.0501894 -0.00047122838 -0.00052208176 -0.00043561243 -0.00045599093 -3.0501894 0 1086400 -3.0501894 -3.0501894 9.7634219e-06 5.0829232e-06 1.8071703e-05 6.1356392e-06 -3.0501894 0 1086423 -3.0501894 -3.0501894 -1.6038056e-07 -9.1846237e-07 1.2048364e-06 -7.6751577e-07 -3.0501894 0 Loop time of 19.8124 on 1 procs for 704 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05010957181 -3.05018937902 -3.05018937902 Force two-norm initial, final = 0.0202561 3.8637e-09 Force max component initial, final = 0.0189118 1.65073e-09 Final line search alpha, max atom move = 0.5 8.25367e-10 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.302 | 19.302 | 19.302 | 0.0 | 97.43 Neigh | 0.0085151 | 0.0085151 | 0.0085151 | 0.0 | 0.04 Comm | 0.13858 | 0.13858 | 0.13858 | 0.0 | 0.70 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.01 Other | | 0.3615 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147190 ave 147190 max 147190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147190 Ave neighs/atom = 1268.88 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 : 1086423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086423 -3.0491181 -3.0491181 3.9950104 -1.9539394 2.2401118 11.698859 -3.0491181 0 1086500 -3.049174 -3.049174 -0.07275308 -0.092134657 0.031495419 -0.15762 -3.049174 0 1086600 -3.0491751 -3.0491751 -0.05314692 -0.052273425 -0.0066020236 -0.10056531 -3.0491751 0 1086700 -3.0491755 -3.0491755 -0.027326641 0.0049661088 -0.066412825 -0.020533208 -3.0491755 0 1086800 -3.0491756 -3.0491756 -0.0039106588 -0.034068931 0.0030148325 0.019322122 -3.0491756 0 1086900 -3.0491757 -3.0491757 -0.0019179911 -0.016871556 0.0021946323 0.00892295 -3.0491757 0 1087000 -3.0491757 -3.0491757 -0.00068029844 -0.0028316971 -0.00014913369 0.00093993551 -3.0491757 0 1087076 -3.0491757 -3.0491757 -4.9084972e-05 -1.5338764e-05 -8.9944851e-06 -0.00012292167 -3.0491757 0 Loop time of 19.0431 on 1 procs for 653 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 = -3.04911811706 -3.04917565464 -3.04917565464 Force two-norm initial, final = 0.0171045 2.02605e-07 Force max component initial, final = 0.0160293 1.68418e-07 Final line search alpha, max atom move = 1 1.68418e-07 Iterations, force evaluations = 653 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.598 | 18.598 | 18.598 | 0.0 | 97.67 Neigh | 0.024124 | 0.024124 | 0.024124 | 0.0 | 0.13 Comm | 0.093379 | 0.093379 | 0.093379 | 0.0 | 0.49 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.01 Other | | 0.3257 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147314 ave 147314 max 147314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147314 Ave neighs/atom = 1269.95 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 : 1087076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087076 -3.0483545 -3.0483545 3.0933901 -1.4842885 1.676637 9.0878217 -3.0483545 0 1087100 -3.0483867 -3.0483867 -0.36567376 -0.017694891 -0.1210802 -0.95824619 -3.0483867 0 1087200 -3.0483898 -3.0483898 0.20723162 0.19762282 0.30556371 0.11850832 -3.0483898 0 1087300 -3.0483898 -3.0483898 0.0074299845 -0.059179049 -0.0041076878 0.085576691 -3.0483898 0 1087400 -3.0483898 -3.0483898 -0.0097550847 -0.013049029 -0.0087383517 -0.0074778739 -3.0483898 0 1087500 -3.0483898 -3.0483898 0.00085000187 -0.00055215434 0.0012923685 0.0018097915 -3.0483898 0 1087600 -3.0483898 -3.0483898 -0.00012052671 -0.0002103342 -0.00021764874 6.6402823e-05 -3.0483898 0 1087700 -3.0483898 -3.0483898 3.414366e-05 -2.8501409e-05 -1.3739102e-05 0.00014467149 -3.0483898 0 1087780 -3.0483898 -3.0483898 6.8687524e-07 7.2958933e-06 3.8643797e-06 -9.0996473e-06 -3.0483898 0 Loop time of 19.7577 on 1 procs for 704 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04835448381 -3.04838983744 -3.04838983744 Force two-norm initial, final = 0.0132673 2.62994e-08 Force max component initial, final = 0.012455 1.2471e-08 Final line search alpha, max atom move = 0.5 6.2355e-09 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.319 | 19.319 | 19.319 | 0.0 | 97.78 Neigh | 0.011097 | 0.011097 | 0.011097 | 0.0 | 0.06 Comm | 0.10915 | 0.10915 | 0.10915 | 0.0 | 0.55 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.01 Other | | 0.3174 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147199 ave 147199 max 147199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147199 Ave neighs/atom = 1268.96 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 : 1087780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087780 -3.0478319 -3.0478319 2.102451 -1.0003246 1.1120909 6.1955866 -3.0478319 0 1087800 -3.0478471 -3.0478471 -0.40556121 -0.39467869 -0.32583429 -0.49617064 -3.0478471 0 1087900 -3.047849 -3.047849 0.11536125 0.13148657 0.059293076 0.15530411 -3.047849 0 1088000 -3.0478492 -3.0478492 -0.020115612 -0.0045592502 -0.026371283 -0.029416303 -3.0478492 0 1088100 -3.0478493 -3.0478493 0.028137702 0.022975634 0.0069439765 0.054493496 -3.0478493 0 1088200 -3.0478493 -3.0478493 -0.0018656078 -0.0012990826 -0.0010973877 -0.0032003531 -3.0478493 0 1088300 -3.0478493 -3.0478493 1.6890911e-05 -3.0423688e-06 1.4388425e-05 3.9326677e-05 -3.0478493 0 1088400 -3.0478493 -3.0478493 2.883772e-06 1.2777807e-05 5.2646189e-06 -9.3911104e-06 -3.0478493 0 1088500 -3.0478493 -3.0478493 4.9536737e-09 8.1435456e-09 8.3969125e-09 -1.6794369e-09 -3.0478493 0 1088600 -3.0478493 -3.0478493 6.9230569e-10 1.5609667e-09 1.3331933e-09 -8.1724295e-10 -3.0478493 0 1088667 -3.0478493 -3.0478493 1.4728386e-11 -2.2804275e-11 2.8427359e-11 3.8562076e-11 -3.0478493 0 Loop time of 24.8145 on 1 procs for 887 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04783186573 -3.04784926936 -3.04784926936 Force two-norm initial, final = 0.00904883 1.46407e-13 Force max component initial, final = 0.00849289 5.28602e-14 Final line search alpha, max atom move = 1 5.28602e-14 Iterations, force evaluations = 887 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.306 | 24.306 | 24.306 | 0.0 | 97.95 Neigh | 0.0058792 | 0.0058792 | 0.0058792 | 0.0 | 0.02 Comm | 0.10217 | 0.10217 | 0.10217 | 0.0 | 0.41 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0013828 | 0.0013828 | 0.0013828 | 0.0 | 0.01 Other | | 0.3991 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147047 ave 147047 max 147047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147047 Ave neighs/atom = 1267.65 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 : 1088667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088667 -3.0475554 -3.0475554 1.118458 -0.51534687 0.58536621 3.2853546 -3.0475554 0 1088700 -3.0475608 -3.0475608 0.07557886 -0.36621876 0.47297658 0.11997876 -3.0475608 0 1088800 -3.0475611 -3.0475611 -0.0054399382 0.0060734259 -0.0030806967 -0.019312544 -3.0475611 0 1088900 -3.0475612 -3.0475612 -0.0012931431 0.00069237541 -0.0018783334 -0.0026934712 -3.0475612 0 1089000 -3.0475612 -3.0475612 -0.0026141286 -0.0026957709 -0.0027476286 -0.0023989862 -3.0475612 0 1089027 -3.0475612 -3.0475612 1.3769291e-06 5.2655295e-05 -0.00010242456 5.3900051e-05 -3.0475612 0 Loop time of 11.4408 on 1 procs for 360 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 = -3.04755537612 -3.04756115112 -3.04756115112 Force two-norm initial, final = 0.00482118 2.41464e-07 Force max component initial, final = 0.00450419 1.40433e-07 Final line search alpha, max atom move = 0.5 7.02165e-08 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.129 | 11.129 | 11.129 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074358 | 0.074358 | 0.074358 | 0.0 | 0.65 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.01 Other | | 0.2363 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147140 ave 147140 max 147140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147140 Ave neighs/atom = 1268.45 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 : 1089027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089027 -3.0475268 -3.0475268 0.14254042 -0.046862546 0.07670686 0.39777696 -3.0475268 0 1089100 -3.0475279 -3.0475279 -0.074593921 -0.08707756 -0.11242357 -0.024280636 -3.0475279 0 1089200 -3.047528 -3.047528 -0.022516255 -0.00087792437 -0.020888792 -0.045782048 -3.047528 0 1089300 -3.047528 -3.047528 0.0017748139 0.013569763 0.0060523649 -0.014297686 -3.047528 0 1089400 -3.047528 -3.047528 -0.00059573542 -0.00045657141 -0.00035732983 -0.00097330501 -3.047528 0 1089500 -3.047528 -3.047528 -0.00057290435 -0.00047178347 -0.00055846243 -0.00068846716 -3.047528 0 1089600 -3.047528 -3.047528 -0.0002212701 -0.00025266332 -0.00023894636 -0.00017220061 -3.047528 0 1089700 -3.047528 -3.047528 -0.00017894721 -0.0002847588 -0.0002323421 -1.9740737e-05 -3.047528 0 1089748 -3.047528 -3.047528 6.4667551e-07 -5.7332161e-06 2.1574469e-05 -1.3901226e-05 -3.047528 0 Loop time of 24.2645 on 1 procs for 721 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04752676901 -3.04752797896 -3.04752797896 Force two-norm initial, final = 0.000826806 9.36342e-08 Force max component initial, final = 0.000545391 2.9581e-08 Final line search alpha, max atom move = 0.5 1.47905e-08 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.693 | 23.693 | 23.693 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18092 | 0.18092 | 0.18092 | 0.0 | 0.75 Output | 0.0076776 | 0.0076776 | 0.0076776 | 0.0 | 0.03 Modify | 0.0014527 | 0.0014527 | 0.0014527 | 0.0 | 0.01 Other | | 0.3812 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147155 ave 147155 max 147155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147155 Ave neighs/atom = 1268.58 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 : 1089748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089748 -3.0477461 -3.0477461 -0.82148247 0.40301877 -0.4229967 -2.4444695 -3.0477461 0 1089800 -3.0477497 -3.0477497 -0.089460394 0.1184801 -0.4278651 0.041003813 -3.0477497 0 1089900 -3.0477499 -3.0477499 -0.022475552 0.035395447 -0.015084814 -0.08773729 -3.0477499 0 1090000 -3.0477499 -3.0477499 -0.027469179 -0.035393193 -0.016558145 -0.030456199 -3.0477499 0 1090100 -3.0477499 -3.0477499 0.00071684949 0.0068010247 -0.0082530467 0.0036025705 -3.0477499 0 1090200 -3.0477499 -3.0477499 -0.00087175425 0.00011911889 -0.0012930423 -0.0014413393 -3.0477499 0 1090300 -3.0477499 -3.0477499 -0.00019057157 -0.00012212439 -0.00041330526 -3.6285076e-05 -3.0477499 0 1090400 -3.0477499 -3.0477499 -3.2508388e-06 -1.0346404e-05 -3.1049204e-06 3.6988078e-06 -3.0477499 0 1090454 -3.0477499 -3.0477499 3.049841e-11 -3.6234852e-09 6.784724e-09 -3.0697436e-09 -3.0477499 0 Loop time of 21.3316 on 1 procs for 706 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04774614509 -3.04774993275 -3.04774993275 Force two-norm initial, final = 0.00360521 4.06244e-10 Force max component initial, final = 0.00335164 7.89497e-11 Final line search alpha, max atom move = 0.5 3.94748e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.837 | 20.837 | 20.837 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16857 | 0.16857 | 0.16857 | 0.0 | 0.79 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.01 Other | | 0.3239 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147111 ave 147111 max 147111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147111 Ave neighs/atom = 1268.2 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 : 1090454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090454 -3.0482123 -3.0482123 -1.7463518 0.83866536 -0.90978801 -5.1679327 -3.0482123 0 1090500 -3.0482252 -3.0482252 0.29922797 0.45789163 0.127377 0.31241528 -3.0482252 0 1090600 -3.0482254 -3.0482254 0.0047491689 0.02631378 -0.0031435696 -0.008922704 -3.0482254 0 1090700 -3.0482255 -3.0482255 -0.0053538116 -0.0094500429 0.00067624701 -0.0072876389 -3.0482255 0 1090800 -3.0482255 -3.0482255 -0.00046462021 -0.00087356918 -0.0001385479 -0.00038174355 -3.0482255 0 1090807 -3.0482255 -3.0482255 -3.0240804e-05 0.00017772517 -0.00021395769 -5.4489895e-05 -3.0482255 0 Loop time of 10.6533 on 1 procs for 353 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04821227566 -3.04822545373 -3.04822545373 Force two-norm initial, final = 0.00754581 4.53208e-07 Force max component initial, final = 0.00708539 2.93309e-07 Final line search alpha, max atom move = 0.5 1.46655e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.399 | 10.399 | 10.399 | 0.0 | 97.62 Neigh | 0.004205 | 0.004205 | 0.004205 | 0.0 | 0.04 Comm | 0.078272 | 0.078272 | 0.078272 | 0.0 | 0.73 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.01 Other | | 0.1707 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146566 ave 146566 max 146566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146566 Ave neighs/atom = 1263.5 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 : 1090807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090807 -3.0489205 -3.0489205 -2.6189072 1.2627058 -1.3894572 -7.7299701 -3.0489205 0 1090900 -3.0489485 -3.0489485 -0.11239735 -0.18406986 -0.04017163 -0.11295055 -3.0489485 0 1091000 -3.048949 -3.048949 0.044812146 0.041454258 0.020215355 0.072766826 -3.048949 0 1091100 -3.048949 -3.048949 0.0045576606 0.025808327 -0.029326474 0.017191129 -3.048949 0 1091200 -3.048949 -3.048949 0.0032897585 0.0028329967 0.0011089339 0.005927345 -3.048949 0 1091300 -3.048949 -3.048949 -0.00030598348 4.94981e-05 -0.00060582723 -0.00036162133 -3.048949 0 1091400 -3.048949 -3.048949 4.9671398e-05 -0.00066629416 0.00080851419 6.7941606e-06 -3.048949 0 1091500 -3.048949 -3.048949 0.00014371306 0.00027993123 -5.1359456e-05 0.00020256739 -3.048949 0 1091511 -3.048949 -3.048949 7.7870183e-07 -1.0324254e-05 1.3547663e-05 -8.8730386e-07 -3.048949 0 Loop time of 19.8711 on 1 procs for 704 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 = -3.04892049414 -3.04894901381 -3.04894901381 Force two-norm initial, final = 0.011277 4.39122e-08 Force max component initial, final = 0.0105967 1.85688e-08 Final line search alpha, max atom move = 0.5 9.28442e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.472 | 19.472 | 19.472 | 0.0 | 97.99 Neigh | 0.0050528 | 0.0050528 | 0.0050528 | 0.0 | 0.03 Comm | 0.10721 | 0.10721 | 0.10721 | 0.0 | 0.54 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.01 Other | | 0.2855 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147366 ave 147366 max 147366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147366 Ave neighs/atom = 1270.4 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 : 1091511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091511 -3.0498582 -3.0498582 -3.4155287 1.6627308 -1.8697489 -10.039568 -3.0498582 0 1091600 -3.0499049 -3.0499049 -0.24925849 -0.0039920089 -0.16621531 -0.57756816 -3.0499049 0 1091700 -3.0499062 -3.0499062 0.01889051 -0.069517983 0.12617011 1.9398052e-05 -3.0499062 0 1091800 -3.0499063 -3.0499063 0.017167287 -0.043219907 0.06282212 0.031899647 -3.0499063 0 1091900 -3.0499063 -3.0499063 0.0018340274 0.0014937941 -0.0052976866 0.0093059746 -3.0499063 0 1092000 -3.0499063 -3.0499063 0.0067358138 -0.0076091657 0.015670431 0.012146176 -3.0499063 0 1092100 -3.0499063 -3.0499063 0.0017549493 -0.00049789443 0.004075479 0.0016872633 -3.0499063 0 1092200 -3.0499063 -3.0499063 0.00084354879 0.0022290372 0.0017291905 -0.0014275813 -3.0499063 0 1092300 -3.0499063 -3.0499063 -0.00051593257 7.3798481e-05 -0.00021456032 -0.0014070359 -3.0499063 0 1092318 -3.0499063 -3.0499063 5.0902774e-06 8.0637599e-05 -0.00011024637 4.4879607e-05 -3.0499063 0 Loop time of 29.692 on 1 procs for 807 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 = -3.04985820718 -3.04990633289 -3.04990633289 Force two-norm initial, final = 0.0146593 2.13716e-07 Force max component initial, final = 0.0137602 1.51072e-07 Final line search alpha, max atom move = 0.5 7.55359e-08 Iterations, force evaluations = 807 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.034 | 29.034 | 29.034 | 0.0 | 97.79 Neigh | 0.0053339 | 0.0053339 | 0.0053339 | 0.0 | 0.02 Comm | 0.20975 | 0.20975 | 0.20975 | 0.0 | 0.71 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.00 Other | | 0.4407 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147282 ave 147282 max 147282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147282 Ave neighs/atom = 1269.67 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092318 -3.0509977 -3.0509977 -4.0631296 2.0404122 -2.3180483 -11.911753 -3.0509977 0 1092400 -3.0510653 -3.0510653 -0.1832621 -1.307063 0.64228735 0.11498935 -3.0510653 0 1092500 -3.0510664 -3.0510664 -0.047225333 -0.018793415 -0.078716757 -0.044165826 -3.0510664 0 1092600 -3.0510664 -3.0510664 -0.029709028 -0.0095694994 -0.034908004 -0.044649581 -3.0510664 0 1092700 -3.0510664 -3.0510664 0.0017888649 0.0020336219 0.0027622294 0.0005707434 -3.0510664 0 1092800 -3.0510664 -3.0510664 -0.00014634025 -0.00020369781 -0.00027388232 3.855937e-05 -3.0510664 0 1092900 -3.0510664 -3.0510664 9.1926869e-06 5.2970609e-05 -2.7878901e-06 -2.2604659e-05 -3.0510664 0 1093000 -3.0510664 -3.0510664 1.0011683e-07 1.3831214e-07 -3.1400541e-07 4.7604375e-07 -3.0510664 0 1093032 -3.0510664 -3.0510664 9.0335389e-10 -4.2018402e-09 7.2556005e-09 -3.4369865e-10 -3.0510664 0 Loop time of 21.6106 on 1 procs for 714 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05099774092 -3.05106640741 -3.05106640741 Force two-norm initial, final = 0.0174313 2.18596e-11 Force max component initial, final = 0.0163223 9.9397e-12 Final line search alpha, max atom move = 0.5 4.96985e-12 Iterations, force evaluations = 714 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.112 | 21.112 | 21.112 | 0.0 | 97.69 Neigh | 0.010787 | 0.010787 | 0.010787 | 0.0 | 0.05 Comm | 0.19261 | 0.19261 | 0.19261 | 0.0 | 0.89 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 0.01 Other | | 0.2936 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147342 ave 147342 max 147342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147342 Ave neighs/atom = 1270.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093032 -3.0522836 -3.0522836 -4.4943433 2.3975043 -2.7594285 -13.121106 -3.0522836 0 1093100 -3.0523663 -3.0523663 0.14385484 -0.082868913 -0.40629526 0.92072869 -3.0523663 0 1093200 -3.052368 -3.052368 -0.021999724 -0.2267445 -0.032277915 0.19302325 -3.052368 0 1093300 -3.0523681 -3.0523681 -0.016090067 -0.054742008 -0.029821778 0.036293585 -3.0523681 0 1093400 -3.0523681 -3.0523681 0.012116129 0.012481517 0.014245243 0.0096216284 -3.0523681 0 1093500 -3.0523681 -3.0523681 0.001772224 -0.014561973 0.012636369 0.0072422757 -3.0523681 0 1093600 -3.0523681 -3.0523681 -0.0057573536 -0.0080404889 -0.0046409075 -0.0045906645 -3.0523681 0 1093700 -3.0523681 -3.0523681 -0.00056516674 0.0011696603 -0.0017558983 -0.0011092621 -3.0523681 0 1093738 -3.0523681 -3.0523681 7.3987378e-08 -8.2475817e-06 -3.5284578e-05 4.3754121e-05 -3.0523681 0 Loop time of 23.0268 on 1 procs for 706 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 = -3.05228358768 -3.05236810945 -3.05236810945 Force two-norm initial, final = 0.0192896 3.59075e-07 Force max component initial, final = 0.0179742 8.71308e-08 Final line search alpha, max atom move = 0.5 4.35654e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.541 | 22.541 | 22.541 | 0.0 | 97.89 Neigh | 0.0093117 | 0.0093117 | 0.0093117 | 0.0 | 0.04 Comm | 0.14061 | 0.14061 | 0.14061 | 0.0 | 0.61 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.01 Other | | 0.3344 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 1093738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093738 -3.053614 -3.053614 -4.5568564 2.7201617 -3.1089276 -13.281803 -3.053614 0 1093800 -3.0536955 -3.0536955 -0.52061237 -1.0468967 -0.73490356 0.21996316 -3.0536955 0 1093900 -3.053701 -3.053701 0.11651435 -0.16504051 0.071311865 0.44327168 -3.053701 0 1094000 -3.0537016 -3.0537016 0.023323598 0.076668077 0.10114534 -0.10784262 -3.0537016 0 1094100 -3.0537017 -3.0537017 0.01193458 0.01353014 0.0060852237 0.016188377 -3.0537017 0 1094200 -3.0537017 -3.0537017 0.03675804 0.035779075 0.033114733 0.041380314 -3.0537017 0 1094300 -3.0537017 -3.0537017 0.0046286211 0.0050608103 0.0021383977 0.0066866553 -3.0537017 0 1094400 -3.0537017 -3.0537017 0.0002959756 0.00026595317 0.0016220256 -0.001000052 -3.0537017 0 1094500 -3.0537017 -3.0537017 0.0043704112 0.0020148643 0.0058109108 0.0052854584 -3.0537017 0 1094600 -3.0537017 -3.0537017 -0.00049472404 -0.0002200968 -0.00054241317 -0.00072166215 -3.0537017 0 1094700 -3.0537017 -3.0537017 -3.5323282e-05 0.00010396219 1.6031543e-05 -0.00022596358 -3.0537017 0 1094786 -3.0537017 -3.0537017 -9.1479204e-06 -1.0776696e-05 -1.5533615e-05 -1.1334499e-06 -3.0537017 0 Loop time of 34.3895 on 1 procs for 1048 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 = -3.05361395069 -3.05370172473 -3.05370172473 Force two-norm initial, final = 0.0196896 3.06802e-08 Force max component initial, final = 0.0181886 2.12676e-08 Final line search alpha, max atom move = 1 2.12676e-08 Iterations, force evaluations = 1048 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.59 | 33.59 | 33.59 | 0.0 | 97.67 Neigh | 0.031463 | 0.031463 | 0.031463 | 0.0 | 0.09 Comm | 0.26698 | 0.26698 | 0.26698 | 0.0 | 0.78 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.0020766 | 0.0020766 | 0.0020766 | 0.0 | 0.01 Other | | 0.4989 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147342 ave 147342 max 147342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147342 Ave neighs/atom = 1270.19 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 : 1094786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094786 -3.0548214 -3.0548214 -4.0338845 3.0122433 -3.3252616 -11.788635 -3.0548214 0 1094800 -3.0548798 -3.0548798 -1.1366773 -3.0221409 -2.0185297 1.6306387 -3.0548798 0 1094900 -3.0548921 -3.0548921 0.064258735 0.028956684 -0.027996898 0.19181642 -3.0548921 0 1095000 -3.0548923 -3.0548923 0.052574678 -0.0043401095 0.094701437 0.067362706 -3.0548923 0 1095100 -3.0548924 -3.0548924 0.019438154 0.10999651 -0.013806573 -0.037875474 -3.0548924 0 1095200 -3.0548925 -3.0548925 -0.0066086181 -0.029252898 -0.0055773755 0.015004419 -3.0548925 0 1095300 -3.0548925 -3.0548925 0.00027625977 0.00021563656 -2.3269378e-05 0.00063641213 -3.0548925 0 1095400 -3.0548925 -3.0548925 0.00012143283 0.00013108406 0.00016112137 7.2093064e-05 -3.0548925 0 1095500 -3.0548925 -3.0548925 -2.246848e-06 -2.7111442e-06 -1.4727769e-06 -2.556623e-06 -3.0548925 0 1095527 -3.0548925 -3.0548925 5.9739612e-09 3.6639335e-07 1.1564496e-07 -4.6411643e-07 -3.0548925 0 Loop time of 21.2295 on 1 procs for 741 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 = -3.05482139038 -3.05489252374 -3.05489252374 Force two-norm initial, final = 0.0178445 3.88896e-09 Force max component initial, final = 0.0161388 6.82861e-10 Final line search alpha, max atom move = 0.5 3.41431e-10 Iterations, force evaluations = 741 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.699 | 20.699 | 20.699 | 0.0 | 97.50 Neigh | 0.011228 | 0.011228 | 0.011228 | 0.0 | 0.05 Comm | 0.12875 | 0.12875 | 0.12875 | 0.0 | 0.61 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0015435 | 0.0015435 | 0.0015435 | 0.0 | 0.01 Other | | 0.389 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147094 ave 147094 max 147094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147094 Ave neighs/atom = 1268.05 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 : 1095527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095527 -3.0556681 -3.0556681 -2.7531192 3.191443 -3.3108555 -8.1399452 -3.0556681 0 1095600 -3.0557053 -3.0557053 -0.1344698 -0.014316589 -0.36582275 -0.023270069 -3.0557053 0 1095700 -3.0557058 -3.0557058 0.020289933 0.10572693 -0.024746809 -0.020110319 -3.0557058 0 1095800 -3.0557058 -3.0557058 0.0042515856 -0.017515107 0.016553409 0.013716455 -3.0557058 0 1095900 -3.0557058 -3.0557058 -0.0013417137 0.00094564554 -0.0044996964 -0.00047109025 -3.0557058 0 1096000 -3.0557058 -3.0557058 9.7931416e-05 0.00051051135 0.0003954468 -0.00061216391 -3.0557058 0 1096100 -3.0557058 -3.0557058 2.816672e-05 -2.5283076e-05 4.781801e-05 6.1965225e-05 -3.0557058 0 1096200 -3.0557058 -3.0557058 -7.8820101e-06 -4.0202383e-06 -1.1374708e-05 -8.251084e-06 -3.0557058 0 1096234 -3.0557058 -3.0557058 1.2118971e-09 3.614362e-09 -4.0295341e-10 4.2428269e-10 -3.0557058 0 Loop time of 21.5986 on 1 procs for 707 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05566814007 -3.05570582791 -3.05570582791 Force two-norm initial, final = 0.0132093 1.91169e-10 Force max component initial, final = 0.0111407 3.66229e-11 Final line search alpha, max atom move = 0.5 1.83114e-11 Iterations, force evaluations = 707 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.995 | 20.995 | 20.995 | 0.0 | 97.21 Neigh | 0.0083878 | 0.0083878 | 0.0083878 | 0.0 | 0.04 Comm | 0.20936 | 0.20936 | 0.20936 | 0.0 | 0.97 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.0016403 | 0.0016403 | 0.0016403 | 0.0 | 0.01 Other | | 0.3835 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147146 ave 147146 max 147146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147146 Ave neighs/atom = 1268.5 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 : 1096234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096234 -3.0558911 -3.0558911 -0.60971584 3.200902 -2.9773543 -2.0526952 -3.0558911 0 1096300 -3.0559017 -3.0559017 -0.2647893 -0.47928953 -0.54642438 0.23134601 -3.0559017 0 1096400 -3.0559022 -3.0559022 -0.014127964 -0.019644083 -0.026045973 0.0033061656 -3.0559022 0 1096500 -3.0559022 -3.0559022 -0.016439261 -0.023238293 -0.019490607 -0.0065888845 -3.0559022 0 1096592 -3.0559022 -3.0559022 -1.5375719e-06 -0.00016235603 0.00030274758 -0.00014500427 -3.0559022 0 Loop time of 11.3947 on 1 procs for 358 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05589107058 -3.0559022201 -3.0559022201 Force two-norm initial, final = 0.00684329 5.89745e-07 Force max component initial, final = 0.00438012 4.14318e-07 Final line search alpha, max atom move = 0.5 2.07159e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.083 | 11.083 | 11.083 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089877 | 0.089877 | 0.089877 | 0.0 | 0.79 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.01 Other | | 0.2212 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 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 : 1096592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096592 -3.0553146 -3.0553146 2.1557742 2.9304824 -2.3424489 5.8792889 -3.0553146 0 1096600 -3.0553329 -3.0553329 0.6979456 -0.30789553 2.585328 -0.18359574 -3.0553329 0 1096700 -3.0553408 -3.0553408 0.0039388495 -0.098026519 -0.10528979 0.21513286 -3.0553408 0 1096800 -3.055341 -3.055341 0.015271414 0.01283438 0.012665836 0.020314027 -3.055341 0 1096900 -3.055341 -3.055341 0.0020389466 0.0033342357 0.0034228318 -0.00064022771 -3.055341 0 1096959 -3.055341 -3.055341 -9.62329e-08 -1.2642942e-06 -4.4921337e-06 5.4677292e-06 -3.055341 0 Loop time of 9.64594 on 1 procs for 367 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 = -3.05531461327 -3.05534097391 -3.05534097391 Force two-norm initial, final = 0.00998557 1.81323e-07 Force max component initial, final = 0.00804491 3.94332e-08 Final line search alpha, max atom move = 0.5 1.97166e-08 Iterations, force evaluations = 367 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3673 | 9.3673 | 9.3673 | 0.0 | 97.11 Neigh | 0.0042231 | 0.0042231 | 0.0042231 | 0.0 | 0.04 Comm | 0.085476 | 0.085476 | 0.085476 | 0.0 | 0.89 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.01 Other | | 0.1879 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147238 ave 147238 max 147238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147238 Ave neighs/atom = 1269.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096959 -3.0539695 -3.0539695 4.9467872 2.324653 -1.522213 14.037921 -3.0539695 0 1097000 -3.0540549 -3.0540549 -0.099124009 -0.74781283 -0.095712711 0.54615352 -3.0540549 0 1097100 -3.0540623 -3.0540623 -0.2664535 -0.18797569 -0.34831786 -0.26306697 -3.0540623 0 1097200 -3.0540626 -3.0540626 -0.026593869 -0.0062678594 -0.058985153 -0.014528594 -3.0540626 0 1097300 -3.0540627 -3.0540627 -0.0009495458 -0.005398343 0.00035003408 0.0021996716 -3.0540627 0 1097400 -3.0540627 -3.0540627 9.724629e-05 -0.00051435335 0.00057110323 0.00023498899 -3.0540627 0 1097500 -3.0540627 -3.0540627 0.00011188321 -0.00043558786 0.00099613317 -0.00022489567 -3.0540627 0 1097600 -3.0540627 -3.0540627 7.6100598e-05 1.5222021e-05 0.00018591932 2.7160452e-05 -3.0540627 0 1097700 -3.0540627 -3.0540627 -7.7938236e-06 -1.3941406e-05 -2.9649677e-06 -6.4750971e-06 -3.0540627 0 1097800 -3.0540627 -3.0540627 -1.5477096e-06 -2.7905797e-06 -6.8900085e-07 -1.1635484e-06 -3.0540627 0 1097831 -3.0540627 -3.0540627 8.1362511e-07 1.3864127e-06 -4.3477557e-08 1.0979402e-06 -3.0540627 0 Loop time of 28.5619 on 1 procs for 872 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 = -3.05396949352 -3.05406267024 -3.05406267024 Force two-norm initial, final = 0.0203812 2.48645e-09 Force max component initial, final = 0.0192112 1.89791e-09 Final line search alpha, max atom move = 1 1.89791e-09 Iterations, force evaluations = 872 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.895 | 27.895 | 27.895 | 0.0 | 97.66 Neigh | 0.027659 | 0.027659 | 0.027659 | 0.0 | 0.10 Comm | 0.17427 | 0.17427 | 0.17427 | 0.0 | 0.61 Output | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.00 Modify | 0.0020995 | 0.0020995 | 0.0020995 | 0.0 | 0.01 Other | | 0.4626 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147070 ave 147070 max 147070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147070 Ave neighs/atom = 1267.84 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 : 1097831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097831 -3.0520907 -3.0520907 7.1174916 1.4759979 -0.74059815 20.617075 -3.0520907 0 1097900 -3.0522647 -3.0522647 -0.38087899 -0.21232971 -0.70244654 -0.22786072 -3.0522647 0 1098000 -3.0522684 -3.0522684 -0.17671072 -0.023139726 0.045426501 -0.55241894 -3.0522684 0 1098100 -3.0522691 -3.0522691 0.015533823 0.021999761 -0.16041629 0.185018 -3.0522691 0 1098200 -3.0522693 -3.0522693 -0.006945198 -0.2729048 0.096114431 0.15595477 -3.0522693 0 1098300 -3.0522693 -3.0522693 0.0027291445 -0.0024374333 0.011523478 -0.0008986113 -3.0522693 0 1098400 -3.0522693 -3.0522693 -0.0014333784 -0.0037407355 3.7973595e-05 -0.00059737337 -3.0522693 0 1098500 -3.0522693 -3.0522693 8.1502616e-05 2.8221838e-05 0.0001702961 4.5989906e-05 -3.0522693 0 1098535 -3.0522693 -3.0522693 8.1582722e-06 1.3532553e-05 1.4365368e-05 -3.4231041e-06 -3.0522693 0 Loop time of 20.8053 on 1 procs for 704 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 = -3.05209073552 -3.05226934563 -3.05226934563 Force two-norm initial, final = 0.0293996 4.60406e-08 Force max component initial, final = 0.028223 1.96732e-08 Final line search alpha, max atom move = 0.5 9.83658e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.189 | 20.189 | 20.189 | 0.0 | 97.04 Neigh | 0.029821 | 0.029821 | 0.029821 | 0.0 | 0.14 Comm | 0.1739 | 0.1739 | 0.1739 | 0.0 | 0.84 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0015635 | 0.0015635 | 0.0015635 | 0.0 | 0.01 Other | | 0.411 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147014 ave 147014 max 147014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147014 Ave neighs/atom = 1267.36 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 : 1098535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098535 -3.0499813 -3.0499813 8.3043138 0.56046861 -0.12748299 24.479956 -3.0499813 0 1098600 -3.0502131 -3.0502131 -0.51232116 -0.37722093 -2.5686094 1.4088668 -3.0502131 0 1098700 -3.0502198 -3.0502198 0.033678496 -0.063400092 0.045084196 0.11935138 -3.0502198 0 1098800 -3.0502199 -3.0502199 0.076188277 0.086538573 0.060493151 0.081533106 -3.0502199 0 1098900 -3.0502199 -3.0502199 -0.013725656 -0.05193638 -0.0297342 0.040493612 -3.0502199 0 1099000 -3.0502199 -3.0502199 -0.006753952 -0.0038685576 -0.0068055529 -0.0095877454 -3.0502199 0 1099100 -3.0502199 -3.0502199 0.00021050079 0.0010938086 0.00064318037 -0.0011054866 -3.0502199 0 1099200 -3.0502199 -3.0502199 3.0662948e-06 3.6697154e-06 1.8195153e-06 3.7096538e-06 -3.0502199 0 1099300 -3.0502199 -3.0502199 3.0134356e-07 -1.170217e-06 -4.055465e-06 6.1297128e-06 -3.0502199 0 1099400 -3.0502199 -3.0502199 7.214276e-08 -1.177589e-06 -8.1283358e-08 1.4753007e-06 -3.0502199 0 1099500 -3.0502199 -3.0502199 -5.0008125e-07 2.2028092e-07 -4.1888969e-07 -1.301635e-06 -3.0502199 0 1099592 -3.0502199 -3.0502199 1.0566164e-07 1.2966086e-07 6.2793374e-08 1.2453069e-07 -3.0502199 0 Loop time of 32.4231 on 1 procs for 1057 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 = -3.04998133915 -3.05021992494 -3.05021992494 Force two-norm initial, final = 0.0347774 2.00126e-09 Force max component initial, final = 0.033525 3.52281e-10 Final line search alpha, max atom move = 0.5 1.7614e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.618 | 31.618 | 31.618 | 0.0 | 97.52 Neigh | 0.036229 | 0.036229 | 0.036229 | 0.0 | 0.11 Comm | 0.25078 | 0.25078 | 0.25078 | 0.0 | 0.77 Output | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.00 Modify | 0.0023274 | 0.0023274 | 0.0023274 | 0.0 | 0.01 Other | | 0.5156 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146943 ave 146943 max 146943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146943 Ave neighs/atom = 1266.75 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 : 1099592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099592 -3.047881 -3.047881 8.596512 -0.19952421 0.27021784 25.718842 -3.047881 0 1099600 -3.0480552 -3.0480552 -4.0890547 -6.2716595 -7.0743018 1.0787971 -3.0480552 0 1099700 -3.0481344 -3.0481344 -0.85888142 -0.94177228 -1.6659487 0.031076692 -3.0481344 0 1099800 -3.0481359 -3.0481359 0.10804703 0.14168096 0.06653585 0.11592426 -3.0481359 0 1099900 -3.048136 -3.048136 -0.013831529 0.011383048 -0.019560331 -0.033317302 -3.048136 0 1100000 -3.048136 -3.048136 0.0034810196 0.033380591 0.035344455 -0.058281987 -3.048136 0 1100100 -3.048136 -3.048136 0.00013865057 0.00074992296 0.00073358024 -0.0010675515 -3.048136 0 1100200 -3.048136 -3.048136 3.367883e-05 0.00014315716 0.00014157098 -0.00018369165 -3.048136 0 1100300 -3.048136 -3.048136 1.3832237e-07 -1.2734662e-07 4.6278203e-07 7.9531706e-08 -3.048136 0 1100400 -3.048136 -3.048136 3.203353e-07 -7.1364958e-07 2.0620696e-06 -3.8741413e-07 -3.048136 0 1100500 -3.048136 -3.048136 1.099796e-07 1.1610034e-07 3.2560271e-07 -1.1176425e-07 -3.048136 0 1100600 -3.048136 -3.048136 3.6254386e-08 8.2810137e-08 4.1098086e-08 -1.5145064e-08 -3.048136 0 1100652 -3.048136 -3.048136 5.8640698e-11 -3.2962235e-09 -5.6469576e-09 9.1191032e-09 -3.048136 0 Loop time of 33.3331 on 1 procs for 1060 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 = -3.04788100268 -3.04813604168 -3.04813604168 Force two-norm initial, final = 0.0365073 2.29776e-11 Force max component initial, final = 0.0352392 1.2494e-11 Final line search alpha, max atom move = 0.5 6.24698e-12 Iterations, force evaluations = 1060 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.484 | 32.484 | 32.484 | 0.0 | 97.45 Neigh | 0.025806 | 0.025806 | 0.025806 | 0.0 | 0.08 Comm | 0.2016 | 0.2016 | 0.2016 | 0.0 | 0.60 Output | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.00 Modify | 0.0024405 | 0.0024405 | 0.0024405 | 0.0 | 0.01 Other | | 0.6189 | | | 1.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146895 ave 146895 max 146895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146895 Ave neighs/atom = 1266.34 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 : 1100652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100652 -3.0459298 -3.0459298 8.2100056 -0.77900674 0.47278305 24.936241 -3.0459298 0 1100700 -3.0461573 -3.0461573 -0.67539177 -1.0189818 -0.46801857 -0.53917496 -3.0461573 0 1100800 -3.0461654 -3.0461654 -0.25696036 -0.17643533 -0.51161214 -0.082833612 -3.0461654 0 1100900 -3.0461659 -3.0461659 -0.12898437 -0.20642137 -0.11697607 -0.063555671 -3.0461659 0 1101000 -3.0461659 -3.0461659 -0.052325606 -0.10968774 -0.020609479 -0.026679598 -3.0461659 0 1101100 -3.046166 -3.046166 -0.0059617151 -0.0036988804 0.011250939 -0.025437204 -3.046166 0 1101200 -3.046166 -3.046166 0.00015422998 0.00014899271 -0.00012508471 0.00043878195 -3.046166 0 1101300 -3.046166 -3.046166 -5.685819e-05 -4.6784328e-05 -3.5540428e-05 -8.8249813e-05 -3.046166 0 1101356 -3.046166 -3.046166 1.2869858e-06 -8.4600428e-06 1.5620713e-05 -3.2997124e-06 -3.046166 0 Loop time of 22.2113 on 1 procs for 704 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 = -3.04592984381 -3.04616595166 -3.04616595166 Force two-norm initial, final = 0.0353999 4.55756e-08 Force max component initial, final = 0.034185 2.14244e-08 Final line search alpha, max atom move = 0.5 1.07122e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.6 | 21.6 | 21.6 | 0.0 | 97.25 Neigh | 0.031303 | 0.031303 | 0.031303 | 0.0 | 0.14 Comm | 0.16638 | 0.16638 | 0.16638 | 0.0 | 0.75 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0017362 | 0.0017362 | 0.0017362 | 0.0 | 0.01 Other | | 0.4118 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146802 ave 146802 max 146802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146802 Ave neighs/atom = 1265.53 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101356 -3.0441946 -3.0441946 7.4213252 -1.1291119 0.54114021 22.851947 -3.0441946 0 1101400 -3.044385 -3.044385 0.81746443 1.0589235 -0.63729823 2.030768 -3.044385 0 1101500 -3.0443908 -3.0443908 -0.14874753 0.049165042 -0.26979474 -0.2256129 -3.0443908 0 1101600 -3.0443919 -3.0443919 -0.097629654 -0.19477961 -0.0048150397 -0.093294316 -3.0443919 0 1101700 -3.0443923 -3.0443923 0.05982283 -0.047431202 0.15573879 0.071160898 -3.0443923 0 1101800 -3.0443924 -3.0443924 0.0063105476 0.0071622648 0.0082933418 0.0034760362 -3.0443924 0 1101900 -3.0443924 -3.0443924 -9.3911214e-05 -2.4390654e-05 -0.00013390582 -0.00012343717 -3.0443924 0 1102000 -3.0443924 -3.0443924 5.7847567e-06 7.1860576e-06 3.9168484e-06 6.2513642e-06 -3.0443924 0 1102062 -3.0443924 -3.0443924 3.5110656e-10 3.0777821e-09 -3.3715159e-09 1.3470535e-09 -3.0443924 0 Loop time of 20.7439 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 = -3.04419463722 -3.04439243161 -3.04439243161 Force two-norm initial, final = 0.0324578 5.1617e-11 Force max component initial, final = 0.0313442 9.84174e-12 Final line search alpha, max atom move = 0.5 4.92087e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.2 | 20.2 | 20.2 | 0.0 | 97.38 Neigh | 0.011391 | 0.011391 | 0.011391 | 0.0 | 0.05 Comm | 0.16282 | 0.16282 | 0.16282 | 0.0 | 0.78 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.0016162 | 0.0016162 | 0.0016162 | 0.0 | 0.01 Other | | 0.3675 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146730 ave 146730 max 146730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146730 Ave neighs/atom = 1264.91 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 : 1102062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102062 -3.044994 -3.044994 -2.2977804 -0.4411374 0.64773943 -7.0999431 -3.044994 0 1102100 -3.045015 -3.045015 0.12751832 0.033030729 -0.14032067 0.48984489 -3.045015 0 1102200 -3.0450164 -3.0450164 -0.32152839 -0.4660093 -0.21325762 -0.28531826 -3.0450164 0 1102300 -3.0450165 -3.0450165 0.0018340585 0.017810725 0.022278453 -0.034587003 -3.0450165 0 1102400 -3.0450165 -3.0450165 0.012181116 0.012970357 0.0026112687 0.020961722 -3.0450165 0 1102500 -3.0450166 -3.0450166 0.00051468419 0.0014179156 0.0018204533 -0.0016943164 -3.0450166 0 1102600 -3.0450166 -3.0450166 -6.1937837e-05 -0.00010362353 -2.4407144e-06 -7.9749271e-05 -3.0450166 0 1102700 -3.0450166 -3.0450166 -2.0631433e-06 -1.0358945e-05 1.5700938e-06 2.5994215e-06 -3.0450166 0 1102772 -3.0450166 -3.0450166 1.2253741e-09 1.2821094e-09 5.5790158e-09 -3.1850028e-09 -3.0450166 0 Loop time of 19.6019 on 1 procs for 710 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04499397761 -3.04501655196 -3.04501655196 Force two-norm initial, final = 0.0101243 3.90437e-10 Force max component initial, final = 0.00974324 1.01646e-10 Final line search alpha, max atom move = 0.5 5.08231e-11 Iterations, force evaluations = 710 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.067 | 19.067 | 19.067 | 0.0 | 97.27 Neigh | 0.0050421 | 0.0050421 | 0.0050421 | 0.0 | 0.03 Comm | 0.16565 | 0.16565 | 0.16565 | 0.0 | 0.85 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.01 Other | | 0.3623 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146723 ave 146723 max 146723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146723 Ave neighs/atom = 1264.85 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 : 1102772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102772 -3.0433237 -3.0433237 6.4185837 -1.3605518 0.6916617 19.924641 -3.0433237 0 1102800 -3.043465 -3.043465 -0.27083982 -0.72015363 -0.48566384 0.39329801 -3.043465 0 1102900 -3.0434754 -3.0434754 -0.03494329 -0.025547741 -0.021045452 -0.058236677 -3.0434754 0 1103000 -3.0434755 -3.0434755 -0.058612992 -0.063772786 -0.077645957 -0.034420233 -3.0434755 0 1103100 -3.0434755 -3.0434755 -0.0049454824 -0.02800352 -0.015614661 0.028781734 -3.0434755 0 1103200 -3.0434755 -3.0434755 0.00076197036 0.0011431914 0.00114225 4.6966944e-07 -3.0434755 0 1103300 -3.0434755 -3.0434755 0.00022846043 0.00027169847 0.00026014833 0.00015353448 -3.0434755 0 1103400 -3.0434755 -3.0434755 3.2370331e-05 3.9854098e-05 3.919829e-05 1.8058604e-05 -3.0434755 0 1103476 -3.0434755 -3.0434755 7.9243855e-08 -3.3379179e-07 -3.2473803e-07 8.9626138e-07 -3.0434755 0 Loop time of 22.8499 on 1 procs for 704 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04332369642 -3.0434755098 -3.0434755098 Force two-norm initial, final = 0.0283344 2.53629e-09 Force max component initial, final = 0.0273377 1.2297e-09 Final line search alpha, max atom move = 0.5 6.14851e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.028 | 22.028 | 22.028 | 0.0 | 96.40 Neigh | 0.012701 | 0.012701 | 0.012701 | 0.0 | 0.06 Comm | 0.22257 | 0.22257 | 0.22257 | 0.0 | 0.97 Output | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.00 Modify | 0.053147 | 0.053147 | 0.053147 | 0.0 | 0.23 Other | | 0.5332 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146654 ave 146654 max 146654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146654 Ave neighs/atom = 1264.26 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 : 1103476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103476 -3.0420642 -3.0420642 5.4169969 -1.3385387 0.61581881 16.973711 -3.0420642 0 1103500 -3.0421656 -3.0421656 0.13224646 -0.73434745 0.39608108 0.73500574 -3.0421656 0 1103600 -3.042174 -3.042174 -0.063699805 0.31787592 -0.00026378749 -0.50871155 -3.042174 0 1103700 -3.0421751 -3.0421751 0.054326856 0.010289313 -0.050518005 0.20320926 -3.0421751 0 1103800 -3.0421753 -3.0421753 -0.069900535 -0.10074204 0.025500976 -0.13446055 -3.0421753 0 1103900 -3.0421753 -3.0421753 -0.025486172 -0.059438669 -0.012421076 -0.0045987698 -3.0421753 0 1104000 -3.0421754 -3.0421754 -0.0077334276 0.0045616452 -0.011318916 -0.016443012 -3.0421754 0 1104100 -3.0421754 -3.0421754 0.00060220562 0.0012040967 0.00043566443 0.00016685576 -3.0421754 0 1104104 -3.0421754 -3.0421754 0.00015757679 0.00019585178 8.3530224e-05 0.00019334838 -3.0421754 0 Loop time of 15.1075 on 1 procs for 628 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 = -3.04206423833 -3.04217535882 -3.04217535882 Force two-norm initial, final = 0.0241529 4.24697e-07 Force max component initial, final = 0.0232991 2.68955e-07 Final line search alpha, max atom move = 1 2.68955e-07 Iterations, force evaluations = 628 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.757 | 14.757 | 14.757 | 0.0 | 97.68 Neigh | 0.029744 | 0.029744 | 0.029744 | 0.0 | 0.20 Comm | 0.085876 | 0.085876 | 0.085876 | 0.0 | 0.57 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.01 Other | | 0.2328 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146506 ave 146506 max 146506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146506 Ave neighs/atom = 1262.98 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 : 1104104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104104 -3.0410439 -3.0410439 4.393684 -1.1931713 0.50355802 13.870665 -3.0410439 0 1104200 -3.0411188 -3.0411188 0.12227711 0.11523961 0.065264601 0.18632711 -3.0411188 0 1104300 -3.0411191 -3.0411191 -0.031445871 -0.03414788 -0.047593286 -0.012596448 -3.0411191 0 1104400 -3.0411191 -3.0411191 0.0021958741 0.01722738 0.0055973805 -0.016237138 -3.0411191 0 1104462 -3.0411191 -3.0411191 0.00010602129 8.3716828e-05 0.00010595163 0.00012839541 -3.0411191 0 Loop time of 10.1343 on 1 procs for 358 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 = -3.04104385415 -3.04111909617 -3.04111909617 Force two-norm initial, final = 0.0197471 6.04609e-07 Force max component initial, final = 0.019047 1.76311e-07 Final line search alpha, max atom move = 0.5 8.81553e-08 Iterations, force evaluations = 358 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8675 | 9.8675 | 9.8675 | 0.0 | 97.37 Neigh | 0.027096 | 0.027096 | 0.027096 | 0.0 | 0.27 Comm | 0.065572 | 0.065572 | 0.065572 | 0.0 | 0.65 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.01 Other | | 0.1733 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146534 ave 146534 max 146534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146534 Ave neighs/atom = 1263.22 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 : 1104462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104462 -3.0402562 -3.0402562 3.3821498 -0.98636444 0.40112703 10.731687 -3.0402562 0 1104500 -3.0403001 -3.0403001 -0.49889167 -0.92326343 -0.032411543 -0.54100002 -3.0403001 0 1104600 -3.0403022 -3.0403022 -0.041639295 0.23074041 -0.311526 -0.04413229 -3.0403022 0 1104700 -3.0403023 -3.0403023 0.081116462 0.091045442 0.073845776 0.078458167 -3.0403023 0 1104800 -3.0403023 -3.0403023 -0.019493922 -0.089855921 -0.021678585 0.053052739 -3.0403023 0 1104900 -3.0403024 -3.0403024 0.0012155004 0.0026962706 -0.0020238078 0.0029740385 -3.0403024 0 1105000 -3.0403024 -3.0403024 2.1833215e-06 -0.00010261264 -4.0061563e-05 0.00014922416 -3.0403024 0 1105100 -3.0403024 -3.0403024 -3.5178378e-07 -2.0412182e-06 1.7275121e-07 8.1311564e-07 -3.0403024 0 1105168 -3.0403024 -3.0403024 4.207954e-10 -6.0717319e-10 9.2638998e-10 9.4316942e-10 -3.0403024 0 Loop time of 17.5429 on 1 procs for 706 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04025624923 -3.0403023644 -3.0403023644 Force two-norm initial, final = 0.0152896 6.06983e-11 Force max component initial, final = 0.0147413 1.31541e-11 Final line search alpha, max atom move = 0.5 6.57704e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.102 | 17.102 | 17.102 | 0.0 | 97.49 Neigh | 0.024836 | 0.024836 | 0.024836 | 0.0 | 0.14 Comm | 0.11056 | 0.11056 | 0.11056 | 0.0 | 0.63 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0014625 | 0.0014625 | 0.0014625 | 0.0 | 0.01 Other | | 0.304 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146428 ave 146428 max 146428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146428 Ave neighs/atom = 1262.31 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 : 1105168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105168 -3.0396939 -3.0396939 2.4032576 -0.742977 0.27864865 7.6741012 -3.0396939 0 1105200 -3.0397154 -3.0397154 0.14815743 0.21301184 0.47026151 -0.23880104 -3.0397154 0 1105300 -3.0397182 -3.0397182 0.067643687 0.1011786 -0.020803594 0.12255606 -3.0397182 0 1105400 -3.0397183 -3.0397183 0.0095339518 0.010870775 0.022563161 -0.0048320809 -3.0397183 0 1105500 -3.0397183 -3.0397183 0.0069271168 -0.013797369 0.019692714 0.014886006 -3.0397183 0 1105600 -3.0397183 -3.0397183 -0.00090818149 -0.0029371966 0.00031365069 -0.00010099856 -3.0397183 0 1105685 -3.0397183 -3.0397183 0.0004453893 -6.4625546e-05 0.00081429417 0.00058649927 -3.0397183 0 Loop time of 15.7059 on 1 procs for 517 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03969393578 -3.03971829677 -3.03971829677 Force two-norm initial, final = 0.0109427 1.44357e-06 Force max component initial, final = 0.010544 1.11901e-06 Final line search alpha, max atom move = 1 1.11901e-06 Iterations, force evaluations = 517 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.33 | 15.33 | 15.33 | 0.0 | 97.61 Neigh | 0.025288 | 0.025288 | 0.025288 | 0.0 | 0.16 Comm | 0.13551 | 0.13551 | 0.13551 | 0.0 | 0.86 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.01 Other | | 0.214 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146441 ave 146441 max 146441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146441 Ave neighs/atom = 1262.42 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 : 1105685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105685 -3.0393508 -3.0393508 1.47341 -0.44838593 0.17716917 4.6914468 -3.0393508 0 1105700 -3.0393592 -3.0393592 -0.077980646 0.33705842 -0.57927883 0.0082784713 -3.0393592 0 1105800 -3.0393606 -3.0393606 -0.17691491 -0.15984716 -0.16755148 -0.20334608 -3.0393606 0 1105900 -3.0393606 -3.0393606 -0.022629628 -0.031337188 -0.032898185 -0.0036535125 -3.0393606 0 1106000 -3.0393606 -3.0393606 -0.0012383508 -0.0023621531 -0.0017828758 0.00042997642 -3.0393606 0 1106040 -3.0393606 -3.0393606 7.0401744e-08 3.2238535e-06 -2.5633894e-06 -4.4925887e-07 -3.0393606 0 Loop time of 9.97943 on 1 procs for 355 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 = -3.03935079281 -3.03936064822 -3.03936064822 Force two-norm initial, final = 0.00670242 2.47086e-07 Force max component initial, final = 0.00644713 5.0827e-08 Final line search alpha, max atom move = 0.5 2.54135e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7433 | 9.7433 | 9.7433 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063495 | 0.063495 | 0.063495 | 0.0 | 0.64 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.01 Other | | 0.1718 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146533 ave 146533 max 146533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146533 Ave neighs/atom = 1263.22 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 : 1106040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106040 -3.0392225 -3.0392225 0.55225097 -0.16623343 0.057303377 1.765683 -3.0392225 0 1106100 -3.0392246 -3.0392246 -0.14357778 -0.049411254 -0.19123447 -0.19008762 -3.0392246 0 1106200 -3.0392248 -3.0392248 -0.034203097 -0.026041173 -0.062217063 -0.014351055 -3.0392248 0 1106300 -3.0392248 -3.0392248 -0.00067020872 0.0014144487 -0.017363615 0.01393854 -3.0392248 0 1106400 -3.0392248 -3.0392248 -0.0022894024 -0.0012372042 -0.0031027939 -0.0025282092 -3.0392248 0 1106487 -3.0392248 -3.0392248 -0.00012449129 -0.00018604374 -5.5849276e-05 -0.00013158084 -3.0392248 0 Loop time of 12.604 on 1 procs for 447 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 = -3.03922250564 -3.03922482647 -3.03922482647 Force two-norm initial, final = 0.00257358 3.81101e-07 Force max component initial, final = 0.00242674 2.55708e-07 Final line search alpha, max atom move = 1 2.55708e-07 Iterations, force evaluations = 447 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.262 | 12.262 | 12.262 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15898 | 0.15898 | 0.15898 | 0.0 | 1.26 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.01 Other | | 0.1819 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146458 ave 146458 max 146458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146458 Ave neighs/atom = 1262.57 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 : 1106487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106487 -3.0393076 -3.0393076 -0.32773034 0.10992651 -0.03605291 -1.0570646 -3.0393076 0 1106500 -3.0393087 -3.0393087 -0.074661378 0.20086948 -0.5073395 0.082485879 -3.0393087 0 1106600 -3.039309 -3.039309 0.013076132 -0.05199584 0.062428062 0.028796175 -3.039309 0 1106700 -3.039309 -3.039309 -0.0023286661 0.03871957 -0.036572816 -0.0091327517 -3.039309 0 1106800 -3.0393091 -3.0393091 0.001803406 -0.021688559 0.028422992 -0.0013242147 -3.0393091 0 1106900 -3.0393091 -3.0393091 0.0036839581 0.0040574999 0.002162049 0.0048323255 -3.0393091 0 1107000 -3.0393091 -3.0393091 5.1694246e-05 -3.9862755e-05 8.6566937e-05 0.00010837856 -3.0393091 0 1107064 -3.0393091 -3.0393091 9.6594953e-07 8.6672956e-07 2.7066035e-06 -6.7548446e-07 -3.0393091 0 Loop time of 17.4002 on 1 procs for 577 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 = -3.03930757106 -3.03930907793 -3.03930907793 Force two-norm initial, final = 0.00159928 5.01959e-09 Force max component initial, final = 0.00145288 3.72e-09 Final line search alpha, max atom move = 0.5 1.86e-09 Iterations, force evaluations = 577 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.956 | 16.956 | 16.956 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14403 | 0.14403 | 0.14403 | 0.0 | 0.83 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.01 Other | | 0.2982 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146493 ave 146493 max 146493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146493 Ave neighs/atom = 1262.87 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 : 1107064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107064 -3.0396072 -3.0396072 -1.1876649 0.39352602 -0.1460369 -3.810484 -3.0396072 0 1107100 -3.0396139 -3.0396139 -0.077686873 -0.16535063 0.014690199 -0.082400189 -3.0396139 0 1107200 -3.0396144 -3.0396144 -0.014843131 -0.02433386 -0.014541431 -0.0056541034 -3.0396144 0 1107300 -3.0396144 -3.0396144 -0.0050619452 -0.015234657 0.0053299569 -0.0052811355 -3.0396144 0 1107400 -3.0396145 -3.0396145 -0.003426655 -0.0015937739 0.0028830618 -0.011569253 -3.0396145 0 1107500 -3.0396145 -3.0396145 -5.3702075e-05 -0.00048035854 0.00021859094 0.00010066138 -3.0396145 0 1107600 -3.0396145 -3.0396145 -3.4949424e-06 -1.7091511e-05 -3.2466047e-05 3.9072731e-05 -3.0396145 0 1107700 -3.0396145 -3.0396145 -2.2966077e-06 -1.4229731e-06 -4.6594302e-07 -5.0009071e-06 -3.0396145 0 1107770 -3.0396145 -3.0396145 -7.8197368e-10 -1.144924e-09 4.2584137e-09 -5.4594107e-09 -3.0396145 0 Loop time of 21.8979 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 = -3.03960723743 -3.03961445233 -3.03961445233 Force two-norm initial, final = 0.00545402 7.79944e-10 Force max component initial, final = 0.00523718 1.98208e-10 Final line search alpha, max atom move = 0.5 9.91041e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.43 | 21.43 | 21.43 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1329 | 0.1329 | 0.1329 | 0.0 | 0.61 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 0.01 Other | | 0.3334 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146564 ave 146564 max 146564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146564 Ave neighs/atom = 1263.48 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 : 1107770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107770 -3.0401255 -3.0401255 -2.0412002 0.6254249 -0.24814569 -6.5008799 -3.0401255 0 1107800 -3.0401427 -3.0401427 -0.2835726 -0.21942672 -0.3876681 -0.24362298 -3.0401427 0 1107900 -3.0401446 -3.0401446 -0.34847689 -0.22776521 -0.51509403 -0.30257142 -3.0401446 0 1108000 -3.0401448 -3.0401448 -0.023819776 -0.017267135 -0.030688633 -0.023503559 -3.0401448 0 1108100 -3.0401448 -3.0401448 -0.10656802 -0.09787022 -0.12816765 -0.093666187 -3.0401448 0 1108200 -3.0401448 -3.0401448 -0.00043884595 -0.0010842131 -0.0005029362 0.0002706115 -3.0401448 0 1108300 -3.0401448 -3.0401448 -5.5784425e-06 -1.4158499e-05 3.8226654e-06 -6.3994943e-06 -3.0401448 0 1108400 -3.0401448 -3.0401448 -3.9699441e-08 -7.6891467e-08 -6.4483899e-09 -3.5758467e-08 -3.0401448 0 1108481 -3.0401448 -3.0401448 -1.4767084e-09 5.3385906e-09 -5.2041361e-09 -4.5645795e-09 -3.0401448 0 Loop time of 20.1535 on 1 procs for 711 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04012547916 -3.04014482189 -3.04014482189 Force two-norm initial, final = 0.00926973 1.57562e-11 Force max component initial, final = 0.00893402 7.33536e-12 Final line search alpha, max atom move = 0.5 3.66768e-12 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.67 | 19.67 | 19.67 | 0.0 | 97.60 Neigh | 0.0057471 | 0.0057471 | 0.0057471 | 0.0 | 0.03 Comm | 0.15003 | 0.15003 | 0.15003 | 0.0 | 0.74 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.01 Other | | 0.326 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146560 ave 146560 max 146560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146560 Ave neighs/atom = 1263.45 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108481 -3.0408683 -3.0408683 -2.8662418 0.8448157 -0.33839865 -9.1051426 -3.0408683 0 1108500 -3.0409019 -3.0409019 0.042274183 0.041652395 0.026220042 0.058950112 -3.0409019 0 1108600 -3.0409061 -3.0409061 -0.003494243 0.003935423 0.0048607524 -0.019278904 -3.0409061 0 1108700 -3.0409061 -3.0409061 -0.015991223 -0.016647288 -0.015694006 -0.015632376 -3.0409061 0 1108800 -3.0409061 -3.0409061 -0.00017693919 -0.0002440135 -0.00023568348 -5.1120581e-05 -3.0409061 0 1108836 -3.0409061 -3.0409061 -2.9986914e-06 -1.7904288e-06 -3.4774732e-06 -3.7281723e-06 -3.0409061 0 Loop time of 8.80205 on 1 procs for 355 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04086833349 -3.04090610593 -3.04090610593 Force two-norm initial, final = 0.012971 8.49509e-08 Force max component initial, final = 0.0125109 1.62464e-08 Final line search alpha, max atom move = 0.5 8.12322e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6283 | 8.6283 | 8.6283 | 0.0 | 98.03 Neigh | 0.0058451 | 0.0058451 | 0.0058451 | 0.0 | 0.07 Comm | 0.050008 | 0.050008 | 0.050008 | 0.0 | 0.57 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.01 Other | | 0.1168 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146744 ave 146744 max 146744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146744 Ave neighs/atom = 1265.03 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108836 -3.0418429 -3.0418429 -3.6869456 1.0026896 -0.42086292 -11.642663 -3.0418429 0 1108900 -3.0419043 -3.0419043 0.094320083 0.16511348 -0.024478073 0.14232484 -3.0419043 0 1109000 -3.0419051 -3.0419051 0.055176373 -0.078542774 0.15690898 0.087162913 -3.0419051 0 1109100 -3.0419053 -3.0419053 -0.012723631 -0.022780264 0.078414867 -0.093805496 -3.0419053 0 1109200 -3.0419053 -3.0419053 0.00075895381 -0.0049434177 -0.0030587089 0.010278988 -3.0419053 0 1109300 -3.0419053 -3.0419053 -0.0040722444 -0.0039265415 -0.0044562975 -0.0038338942 -3.0419053 0 1109400 -3.0419053 -3.0419053 0.00011098543 0.00021944291 0.00025376109 -0.00014024772 -3.0419053 0 1109500 -3.0419053 -3.0419053 2.8895417e-06 1.1128888e-06 9.8286926e-07 6.5728671e-06 -3.0419053 0 1109600 -3.0419053 -3.0419053 -1.1343757e-06 -1.0983658e-06 -1.3404217e-06 -9.6433946e-07 -3.0419053 0 1109696 -3.0419053 -3.0419053 -9.5121238e-08 -4.8750903e-07 -2.3181561e-08 2.2532687e-07 -3.0419053 0 Loop time of 24.3054 on 1 procs for 860 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 = -3.04184294199 -3.04190531803 -3.04190531803 Force two-norm initial, final = 0.0165727 7.86068e-10 Force max component initial, final = 0.0159938 6.69475e-10 Final line search alpha, max atom move = 1 6.69475e-10 Iterations, force evaluations = 860 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.828 | 23.828 | 23.828 | 0.0 | 98.04 Neigh | 0.0052269 | 0.0052269 | 0.0052269 | 0.0 | 0.02 Comm | 0.15366 | 0.15366 | 0.15366 | 0.0 | 0.63 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0017946 | 0.0017946 | 0.0017946 | 0.0 | 0.01 Other | | 0.3164 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146775 ave 146775 max 146775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146775 Ave neighs/atom = 1265.3 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109696 -3.0430553 -3.0430553 -4.4942796 1.1043468 -0.50871811 -14.078468 -3.0430553 0 1109700 -3.043114 -3.043114 -6.572458 -10.124438 -1.5941041 -7.9988323 -3.043114 0 1109800 -3.0431468 -3.0431468 -0.17192121 -0.97015654 -0.0015918753 0.4559848 -3.0431468 0 1109900 -3.0431478 -3.0431478 0.0009147665 -0.024724719 -0.012339577 0.039808595 -3.0431478 0 1110000 -3.0431478 -3.0431478 0.0062734699 0.054940223 -0.13932856 0.10320875 -3.0431478 0 1110100 -3.0431478 -3.0431478 0.0055069924 0.0028818875 0.0041825196 0.0094565701 -3.0431478 0 1110200 -3.0431478 -3.0431478 -0.0001483859 -0.00015798771 -0.00017647122 -0.00011069877 -3.0431478 0 1110201 -3.0431478 -3.0431478 7.6818032e-05 -9.2367978e-05 -0.00010158741 0.00042440948 -3.0431478 0 Loop time of 12.4301 on 1 procs for 505 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 = -3.04305526318 -3.04314782514 -3.04314782514 Force two-norm initial, final = 0.0200269 6.33632e-07 Force max component initial, final = 0.019334 5.82846e-07 Final line search alpha, max atom move = 1 5.82846e-07 Iterations, force evaluations = 505 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.179 | 12.179 | 12.179 | 0.0 | 97.98 Neigh | 0.0043702 | 0.0043702 | 0.0043702 | 0.0 | 0.04 Comm | 0.08195 | 0.08195 | 0.08195 | 0.0 | 0.66 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.01 Other | | 0.1635 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146871 ave 146871 max 146871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146871 Ave neighs/atom = 1266.13 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110201 -3.0445062 -3.0445062 -5.2615618 1.1108169 -0.57050362 -16.324999 -3.0445062 0 1110300 -3.0446325 -3.0446325 -0.51924506 -0.3215228 -0.88305659 -0.35315579 -3.0446325 0 1110400 -3.0446329 -3.0446329 0.0073219135 0.0018676923 -0.0087349891 0.028833037 -3.0446329 0 1110500 -3.044633 -3.044633 0.033246032 0.039773219 -0.007091685 0.067056561 -3.044633 0 1110600 -3.044633 -3.044633 0.0071802172 0.010995537 0.01059352 -4.8406051e-05 -3.044633 0 1110700 -3.044633 -3.044633 -0.00012500009 -6.9637193e-07 -1.7833551e-05 -0.00035647036 -3.044633 0 1110800 -3.044633 -3.044633 -0.00031151463 -0.00041918974 -0.00042344345 -9.191069e-05 -3.044633 0 1110900 -3.044633 -3.044633 4.2577699e-06 2.6412375e-07 6.4759522e-07 1.1861591e-05 -3.044633 0 1111000 -3.044633 -3.044633 1.2545718e-07 1.2977494e-09 1.6734317e-07 2.0773061e-07 -3.044633 0 1111052 -3.044633 -3.044633 -2.9343872e-10 -4.1254107e-10 -7.4986911e-10 2.8209403e-10 -3.044633 0 Loop time of 22.426 on 1 procs for 851 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04450619436 -3.044632957 -3.044632957 Force two-norm initial, final = 0.023207 7.80045e-12 Force max component initial, final = 0.0224108 2.19129e-12 Final line search alpha, max atom move = 0.5 1.09565e-12 Iterations, force evaluations = 851 1697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.879 | 21.879 | 21.879 | 0.0 | 97.56 Neigh | 0.005872 | 0.005872 | 0.005872 | 0.0 | 0.03 Comm | 0.18533 | 0.18533 | 0.18533 | 0.0 | 0.83 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 0.01 Other | | 0.3538 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146940 ave 146940 max 146940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146940 Ave neighs/atom = 1266.72 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111052 -3.0461844 -3.0461844 -5.9475217 1.0096761 -0.59125954 -18.260982 -3.0461844 0 1111100 -3.0463361 -3.0463361 0.49481608 0.66511424 -0.15439652 0.97373054 -3.0463361 0 1111200 -3.0463445 -3.0463445 -0.54863964 -0.42562347 -0.99367048 -0.22662496 -3.0463445 0 1111300 -3.0463455 -3.0463455 0.042810093 0.2282508 0.0073611951 -0.10718171 -3.0463455 0 1111400 -3.0463458 -3.0463458 0.050523408 0.067969009 -0.056322608 0.13992382 -3.0463458 0 1111500 -3.0463459 -3.0463459 -0.0024142752 -0.0045898193 -0.0026907109 3.7704771e-05 -3.0463459 0 1111600 -3.0463459 -3.0463459 7.4533022e-05 0.00016885951 0.00042576615 -0.0003710266 -3.0463459 0 1111700 -3.0463459 -3.0463459 4.7900552e-06 7.5404282e-06 -8.9572792e-06 1.5787016e-05 -3.0463459 0 1111783 -3.0463459 -3.0463459 -7.2531238e-07 -5.803549e-07 -1.6441546e-06 4.8572376e-08 -3.0463459 0 Loop time of 23.1947 on 1 procs for 731 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04618439132 -3.04634592939 -3.04634592939 Force two-norm initial, final = 0.0259415 2.39633e-09 Force max component initial, final = 0.0250578 2.25517e-09 Final line search alpha, max atom move = 1 2.25517e-09 Iterations, force evaluations = 731 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.621 | 22.621 | 22.621 | 0.0 | 97.52 Neigh | 0.011789 | 0.011789 | 0.011789 | 0.0 | 0.05 Comm | 0.1657 | 0.1657 | 0.1657 | 0.0 | 0.71 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0017953 | 0.0017953 | 0.0017953 | 0.0 | 0.01 Other | | 0.3944 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146951 ave 146951 max 146951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146951 Ave neighs/atom = 1266.82 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 : 1111783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111783 -3.0480547 -3.0480547 -6.4806818 0.77667784 -0.56998542 -19.648738 -3.0480547 0 1111800 -3.0482194 -3.0482194 -3.8058217 -5.1102776 -0.692641 -5.6145463 -3.0482194 0 1111900 -3.0482452 -3.0482452 0.059317035 -0.034605553 0.11595405 0.096602608 -3.0482452 0 1112000 -3.0482453 -3.0482453 0.043973959 0.012017684 0.018619734 0.10128446 -3.0482453 0 1112100 -3.0482453 -3.0482453 0.029254001 0.056989635 -0.014848168 0.045620536 -3.0482453 0 1112200 -3.0482453 -3.0482453 -0.00076577915 0.00024448732 -0.0022076362 -0.0003341886 -3.0482453 0 1112300 -3.0482453 -3.0482453 0.00057505109 0.00043133728 0.0017326712 -0.00043885521 -3.0482453 0 1112365 -3.0482453 -3.0482453 7.3424657e-06 -5.713367e-05 5.4593717e-05 2.456735e-05 -3.0482453 0 Loop time of 15.3253 on 1 procs for 582 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04805466393 -3.0482452925 -3.0482452925 Force two-norm initial, final = 0.0278971 1.161e-07 Force max component initial, final = 0.0269493 7.83142e-08 Final line search alpha, max atom move = 1 7.83142e-08 Iterations, force evaluations = 582 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.99 | 14.99 | 14.99 | 0.0 | 97.81 Neigh | 0.014202 | 0.014202 | 0.014202 | 0.0 | 0.09 Comm | 0.12235 | 0.12235 | 0.12235 | 0.0 | 0.80 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.01 Other | | 0.1973 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147043 ave 147043 max 147043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147043 Ave neighs/atom = 1267.61 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 : 1112365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112365 -3.05004 -3.05004 -6.7081783 0.42156591 -0.45016168 -20.095939 -3.05004 0 1112400 -3.0502308 -3.0502308 1.2513922 1.7922675 1.2725607 0.68934855 -3.0502308 0 1112500 -3.0502415 -3.0502415 0.48956713 0.58743863 0.17593937 0.70532337 -3.0502415 0 1112600 -3.0502428 -3.0502428 0.20856452 0.44898551 0.10559424 0.071113798 -3.0502428 0 1112700 -3.0502434 -3.0502434 0.067262198 -0.069656258 0.24840924 0.023033609 -3.0502434 0 1112800 -3.0502436 -3.0502436 0.0089056526 0.011854236 0.0092785263 0.0055841949 -3.0502436 0 1112900 -3.0502436 -3.0502436 -6.2633511e-05 0.00054016784 -0.00017926724 -0.00054880113 -3.0502436 0 1113000 -3.0502436 -3.0502436 5.4664024e-05 7.430723e-05 6.049881e-05 2.9186032e-05 -3.0502436 0 1113071 -3.0502436 -3.0502436 -5.9093037e-09 -6.2577406e-07 3.8423486e-07 2.2381129e-07 -3.0502436 0 Loop time of 19.6872 on 1 procs for 706 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 = -3.05004004205 -3.05024357593 -3.05024357593 Force two-norm initial, final = 0.0285249 1.53056e-08 Force max component initial, final = 0.0275487 3.57062e-09 Final line search alpha, max atom move = 0.5 1.78531e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.212 | 19.212 | 19.212 | 0.0 | 97.59 Neigh | 0.03147 | 0.03147 | 0.03147 | 0.0 | 0.16 Comm | 0.1292 | 0.1292 | 0.1292 | 0.0 | 0.66 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.01 Other | | 0.3126 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15352 ave 15352 max 15352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148588 ave 148588 max 148588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148588 Ave neighs/atom = 1280.93 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 : 1113071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113071 -3.0519995 -3.0519995 -6.4809219 -0.1145282 -0.17609944 -19.152138 -3.0519995 0 1113100 -3.0521611 -3.0521611 -2.035156 -1.4176697 -3.9636059 -0.72419226 -3.0521611 0 1113200 -3.052183 -3.052183 -0.38934884 -1.274602 -0.20913685 0.31569239 -3.052183 0 1113300 -3.0521871 -3.0521871 0.13051895 0.0046788405 0.37510198 0.011776036 -3.0521871 0 1113400 -3.0521873 -3.0521873 -0.02852353 0.04130249 -0.019239614 -0.10763347 -3.0521873 0 1113500 -3.0521874 -3.0521874 0.12023322 0.076101537 0.14441709 0.14018105 -3.0521874 0 1113600 -3.0521874 -3.0521874 0.030040942 0.038296238 0.017411314 0.034415273 -3.0521874 0 1113700 -3.0521874 -3.0521874 0.0022017169 0.0011952434 0.0028761416 0.0025337656 -3.0521874 0 1113800 -3.0521874 -3.0521874 -5.8301693e-05 -0.00050491705 0.0021487524 -0.0018187404 -3.0521874 0 1113854 -3.0521874 -3.0521874 -1.2175127e-05 2.4787094e-05 -0.00027197377 0.00021066129 -3.0521874 0 Loop time of 20.4639 on 1 procs for 783 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05199947093 -3.05218741158 -3.05218741158 Force two-norm initial, final = 0.02719 5.47608e-07 Force max component initial, final = 0.0262415 3.72487e-07 Final line search alpha, max atom move = 0.5 1.86244e-07 Iterations, force evaluations = 783 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.09 | 20.09 | 20.09 | 0.0 | 98.17 Neigh | 0.01349 | 0.01349 | 0.01349 | 0.0 | 0.07 Comm | 0.10624 | 0.10624 | 0.10624 | 0.0 | 0.52 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.01 Other | | 0.2527 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147175 ave 147175 max 147175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147175 Ave neighs/atom = 1268.75 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 : 1113854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113854 -3.0537147 -3.0537147 -5.6003678 -0.80889658 0.2929498 -16.285157 -3.0537147 0 1113900 -3.0538454 -3.0538454 -0.37876758 0.18381552 -0.24173434 -1.0783839 -3.0538454 0 1114000 -3.0538508 -3.0538508 -0.14554467 -0.55198758 -0.27565952 0.39101308 -3.0538508 0 1114100 -3.0538519 -3.0538519 0.06423892 0.25413862 0.071885086 -0.13330694 -3.0538519 0 1114200 -3.0538525 -3.0538525 -0.031128904 -0.15782065 -0.039147002 0.10358094 -3.0538525 0 1114300 -3.0538528 -3.0538528 -0.030339587 -0.029581774 0.028007146 -0.089444134 -3.0538528 0 1114400 -3.0538528 -3.0538528 -0.0074813148 -0.0076285319 0.0025339023 -0.017349315 -3.0538528 0 1114500 -3.0538528 -3.0538528 -4.9554476e-05 -3.4119265e-05 5.5324402e-05 -0.00016986857 -3.0538528 0 1114572 -3.0538528 -3.0538528 -1.50617e-06 9.753758e-06 -1.0496259e-05 -3.7760088e-06 -3.0538528 0 Loop time of 17.726 on 1 procs for 718 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 = -3.05371465625 -3.05385276211 -3.05385276211 Force two-norm initial, final = 0.0231688 3.05559e-08 Force max component initial, final = 0.0223027 1.43693e-08 Final line search alpha, max atom move = 0.5 7.18465e-09 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.345 | 17.345 | 17.345 | 0.0 | 97.85 Neigh | 0.0042272 | 0.0042272 | 0.0042272 | 0.0 | 0.02 Comm | 0.10395 | 0.10395 | 0.10395 | 0.0 | 0.59 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.01 Other | | 0.2713 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147354 ave 147354 max 147354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147354 Ave neighs/atom = 1270.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114572 -3.0549155 -3.0549155 -3.8859439 -1.5616178 0.97613444 -11.072348 -3.0549155 0 1114600 -3.0549782 -3.0549782 -1.4785551 -3.7010299 -0.3795122 -0.35512329 -3.0549782 0 1114700 -3.0549838 -3.0549838 -0.31241845 -0.21391954 -0.2584498 -0.46488602 -3.0549838 0 1114800 -3.0549842 -3.0549842 0.012338344 -0.0058546329 0.062114537 -0.019244871 -3.0549842 0 1114900 -3.0549843 -3.0549843 0.013684665 0.015522768 0.01013434 0.015396887 -3.0549843 0 1115000 -3.0549843 -3.0549843 6.8647084e-05 0.00014411876 -2.4913968e-05 8.6736463e-05 -3.0549843 0 1115100 -3.0549843 -3.0549843 -0.00015967798 -0.00022636741 -0.00016324011 -8.9426403e-05 -3.0549843 0 1115182 -3.0549843 -3.0549843 1.5267451e-05 1.347981e-05 1.9689666e-05 1.2632877e-05 -3.0549843 0 Loop time of 14.9294 on 1 procs for 610 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 = -3.05491551936 -3.05498430404 -3.05498430404 Force two-norm initial, final = 0.0159873 3.70299e-08 Force max component initial, final = 0.0151578 2.69469e-08 Final line search alpha, max atom move = 1 2.69469e-08 Iterations, force evaluations = 610 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.632 | 14.632 | 14.632 | 0.0 | 98.01 Neigh | 0.0045102 | 0.0045102 | 0.0045102 | 0.0 | 0.03 Comm | 0.08551 | 0.08551 | 0.08551 | 0.0 | 0.57 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.01 Other | | 0.2064 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115182 -3.0553749 -3.0553749 -1.460813 -2.2478189 1.8183967 -3.9530168 -3.0553749 0 1115200 -3.0553903 -3.0553903 0.3660207 0.72127752 -0.028008697 0.40479328 -3.0553903 0 1115300 -3.0553927 -3.0553927 0.0015729518 0.012455942 -0.02231498 0.014577893 -3.0553927 0 1115400 -3.0553928 -3.0553928 0.00051490247 -0.000901613 -0.0065082345 0.008954555 -3.0553928 0 1115500 -3.0553928 -3.0553928 7.3465691e-05 -9.179928e-05 0.00095966352 -0.00064746717 -3.0553928 0 1115600 -3.0553928 -3.0553928 -0.00045644764 -0.00044202771 -0.00047017512 -0.00045714009 -3.0553928 0 1115700 -3.0553928 -3.0553928 -0.00029116952 -0.00021527479 -0.00019378171 -0.00046445206 -3.0553928 0 1115800 -3.0553928 -3.0553928 -1.9012075e-05 -5.9599375e-06 -7.7222545e-06 -4.3354033e-05 -3.0553928 0 1115890 -3.0553928 -3.0553928 3.5691443e-08 -5.649038e-07 6.0898102e-07 6.2997113e-08 -3.0553928 0 Loop time of 15.7583 on 1 procs for 708 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05537492229 -3.05539279436 -3.05539279436 Force two-norm initial, final = 0.00707959 1.80587e-09 Force max component initial, final = 0.0054102 8.33322e-10 Final line search alpha, max atom move = 0.5 4.16661e-10 Iterations, force evaluations = 708 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.409 | 15.409 | 15.409 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10137 | 0.10137 | 0.10137 | 0.0 | 0.64 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.01 Other | | 0.2466 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 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 : 1115890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115890 -3.0550397 -3.0550397 1.2056565 -2.7335924 2.5943834 3.7561784 -3.0550397 0 1115900 -3.0550512 -3.0550512 -0.056703206 0.17964194 0.32032419 -0.67007574 -3.0550512 0 1116000 -3.0550544 -3.0550544 0.12958836 -0.020550038 -0.10492226 0.51423738 -3.0550544 0 1116100 -3.0550548 -3.0550548 -0.036505648 0.013276569 -0.0068405025 -0.11595301 -3.0550548 0 1116200 -3.0550549 -3.0550549 -0.014593145 -0.040745324 -0.060754464 0.057720353 -3.0550549 0 1116300 -3.0550549 -3.0550549 -0.00075177449 -0.0018490715 -0.0037585148 0.0033522629 -3.0550549 0 1116400 -3.0550549 -3.0550549 -3.2531304e-05 0.00023883083 -0.00015673592 -0.00017968883 -3.0550549 0 1116482 -3.0550549 -3.0550549 -2.5451937e-05 6.3088219e-05 -0.00015000075 1.0556721e-05 -3.0550549 0 Loop time of 15.0118 on 1 procs for 592 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 = -3.05503967737 -3.05505489066 -3.05505489066 Force two-norm initial, final = 0.00760464 2.34e-07 Force max component initial, final = 0.00514032 2.05268e-07 Final line search alpha, max atom move = 1 2.05268e-07 Iterations, force evaluations = 592 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.667 | 14.667 | 14.667 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13145 | 0.13145 | 0.13145 | 0.0 | 0.88 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.01 Other | | 0.2118 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147302 ave 147302 max 147302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147302 Ave neighs/atom = 1269.84 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 : 1116482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116482 -3.0540722 -3.0540722 3.4731775 -2.9971229 3.1284638 10.288192 -3.0540722 0 1116500 -3.0541179 -3.0541179 -1.4815382 -2.1052064 0.40135624 -2.7407644 -3.0541179 0 1116600 -3.0541233 -3.0541233 0.016165608 0.0025706132 -0.010574671 0.05650088 -3.0541233 0 1116700 -3.0541234 -3.0541234 -0.002865476 -0.028545682 0.01924663 0.00070262369 -3.0541234 0 1116800 -3.0541234 -3.0541234 0.0052005372 -0.00081084474 0.0093110372 0.0071014192 -3.0541234 0 1116900 -3.0541234 -3.0541234 -0.00018069872 -0.00067649096 -0.00083722441 0.00097161921 -3.0541234 0 1117000 -3.0541234 -3.0541234 -0.00043000885 -0.00066399566 -0.00097668378 0.00035065289 -3.0541234 0 1117063 -3.0541234 -3.0541234 0.00010369602 0.00018961646 0.00022012137 -9.8649769e-05 -3.0541234 0 Loop time of 14.3948 on 1 procs for 581 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 = -3.05407220906 -3.05412343189 -3.05412343189 Force two-norm initial, final = 0.0158218 4.61364e-07 Force max component initial, final = 0.0140804 3.01285e-07 Final line search alpha, max atom move = 1 3.01285e-07 Iterations, force evaluations = 581 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.068 | 14.068 | 14.068 | 0.0 | 97.73 Neigh | 0.009645 | 0.009645 | 0.009645 | 0.0 | 0.07 Comm | 0.099081 | 0.099081 | 0.099081 | 0.0 | 0.69 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.01 Other | | 0.2163 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147286 ave 147286 max 147286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147286 Ave neighs/atom = 1269.71 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 : 1117063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117063 -3.0527498 -3.0527498 4.9352738 -2.9922646 3.3171245 14.480962 -3.0527498 0 1117100 -3.0528363 -3.0528363 0.14873417 -0.94049978 0.25121813 1.1354842 -3.0528363 0 1117200 -3.0528403 -3.0528403 -0.0058780191 -0.1785607 0.088226798 0.072699841 -3.0528403 0 1117300 -3.0528404 -3.0528404 0.045874857 -0.0057899811 0.065656939 0.077757612 -3.0528404 0 1117400 -3.0528404 -3.0528404 -0.016045486 -0.011264687 -0.029369141 -0.0075026299 -3.0528404 0 1117500 -3.0528404 -3.0528404 -0.0031221785 -0.0011267493 -0.0040762457 -0.0041635404 -3.0528404 0 1117600 -3.0528404 -3.0528404 0.0019748554 0.00071873236 0.0034279111 0.0017779228 -3.0528404 0 1117700 -3.0528404 -3.0528404 -0.0020495329 -0.00050698324 -0.0043770442 -0.0012645712 -3.0528404 0 1117769 -3.0528404 -3.0528404 -8.0334731e-06 -6.8718057e-06 -7.0480816e-06 -1.0180532e-05 -3.0528404 0 Loop time of 18.2301 on 1 procs for 706 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 = -3.05274977325 -3.05284037666 -3.05284037666 Force two-norm initial, final = 0.0214688 2.75109e-07 Force max component initial, final = 0.0198227 7.53912e-08 Final line search alpha, max atom move = 0.5 3.76956e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.78 | 17.78 | 17.78 | 0.0 | 97.53 Neigh | 0.0097713 | 0.0097713 | 0.0097713 | 0.0 | 0.05 Comm | 0.12977 | 0.12977 | 0.12977 | 0.0 | 0.71 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.013495 | 0.013495 | 0.013495 | 0.0 | 0.07 Other | | 0.2969 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147282 ave 147282 max 147282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147282 Ave neighs/atom = 1269.67 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 : 1117769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117769 -3.0513269 -3.0513269 5.4744217 -2.845221 3.1639165 16.10457 -3.0513269 0 1117800 -3.0514287 -3.0514287 0.067608814 0.40790102 -0.040041381 -0.1650332 -3.0514287 0 1117900 -3.0514349 -3.0514349 0.14190786 -0.067786873 0.24862283 0.24488761 -3.0514349 0 1118000 -3.0514352 -3.0514352 0.036947004 0.015490446 0.087031873 0.0083186926 -3.0514352 0 1118100 -3.0514353 -3.0514353 0.02728939 -0.016841505 0.0076149234 0.09109475 -3.0514353 0 1118200 -3.0514353 -3.0514353 0.014059081 0.027418944 0.016762966 -0.0020046656 -3.0514353 0 1118300 -3.0514353 -3.0514353 -0.0043417573 0.00045810926 -0.0082148777 -0.0052685036 -3.0514353 0 1118400 -3.0514353 -3.0514353 -6.6127676e-06 0.00012896469 -0.00019804127 4.9238279e-05 -3.0514353 0 1118480 -3.0514353 -3.0514353 4.5009117e-08 -4.8673424e-07 8.7971558e-08 5.3379003e-07 -3.0514353 0 Loop time of 17.4652 on 1 procs for 711 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 = -3.05132694136 -3.05143530823 -3.05143530823 Force two-norm initial, final = 0.0236041 1.85549e-08 Force max component initial, final = 0.0220517 4.05193e-09 Final line search alpha, max atom move = 0.5 2.02596e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.029 | 17.029 | 17.029 | 0.0 | 97.50 Neigh | 0.055834 | 0.055834 | 0.055834 | 0.0 | 0.32 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.62 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.01 Other | | 0.2712 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147178 ave 147178 max 147178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147178 Ave neighs/atom = 1268.78 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 : 1118480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118480 -3.0499731 -3.0499731 5.360411 -2.5434587 2.823007 15.801685 -3.0499731 0 1118500 -3.0500644 -3.0500644 0.30074325 1.0167834 -0.49369112 0.37913749 -3.0500644 0 1118600 -3.0500745 -3.0500745 -0.37948012 -0.18558058 -0.30505593 -0.64780383 -3.0500745 0 1118700 -3.0500758 -3.0500758 -0.0063375569 0.031530735 -0.058307001 0.0077635952 -3.0500758 0 1118800 -3.0500758 -3.0500758 0.045544017 0.052155628 0.038779343 0.045697081 -3.0500758 0 1118900 -3.0500759 -3.0500759 -0.071664669 -0.071142206 -0.079800313 -0.064051489 -3.0500759 0 1119000 -3.0500759 -3.0500759 -0.00027436617 -0.00041352955 -0.00026192354 -0.00014764544 -3.0500759 0 1119100 -3.0500759 -3.0500759 -1.0448955e-05 -1.2819833e-05 -1.1844019e-05 -6.6830109e-06 -3.0500759 0 1119189 -3.0500759 -3.0500759 -2.6189935e-07 -3.6281756e-07 -1.6328412e-07 -2.5959637e-07 -3.0500759 0 Loop time of 18.8392 on 1 procs for 709 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 = -3.04997306512 -3.05007586065 -3.05007586065 Force two-norm initial, final = 0.0230316 9.38221e-10 Force max component initial, final = 0.0216442 4.97187e-10 Final line search alpha, max atom move = 0.5 2.48594e-10 Iterations, force evaluations = 709 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.387 | 18.387 | 18.387 | 0.0 | 97.60 Neigh | 0.015138 | 0.015138 | 0.015138 | 0.0 | 0.08 Comm | 0.10679 | 0.10679 | 0.10679 | 0.0 | 0.57 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.01 Other | | 0.3291 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147058 ave 147058 max 147058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147058 Ave neighs/atom = 1267.74 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 : 1119189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119189 -3.0487825 -3.0487825 4.785018 -2.197454 2.3724997 14.180008 -3.0487825 0 1119200 -3.0488492 -3.0488492 0.25258948 0.31175503 0.28747376 0.15853965 -3.0488492 0 1119300 -3.048865 -3.048865 0.00053705329 -0.1005152 -0.011758803 0.11388516 -3.048865 0 1119400 -3.0488652 -3.0488652 -0.15585357 -0.12622184 -0.085627318 -0.25571157 -3.0488652 0 1119500 -3.0488653 -3.0488653 0.02222114 0.074097561 0.024869163 -0.032303304 -3.0488653 0 1119600 -3.0488654 -3.0488654 0.0021742194 0.0042215117 0.00080001101 0.0015011355 -3.0488654 0 1119700 -3.0488654 -3.0488654 0.007876775 0.0060196314 0.010670854 0.0069398393 -3.0488654 0 1119800 -3.0488654 -3.0488654 1.3363312e-05 2.4520465e-05 2.2335741e-06 1.3335896e-05 -3.0488654 0 1119809 -3.0488654 -3.0488654 -4.4673587e-05 -4.7370292e-05 -3.5048992e-05 -5.1601477e-05 -3.0488654 0 Loop time of 15.5739 on 1 procs for 620 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04878253356 -3.04886536838 -3.04886536838 Force two-norm initial, final = 0.0206131 1.0752e-07 Force max component initial, final = 0.0194295 7.07022e-08 Final line search alpha, max atom move = 1 7.07022e-08 Iterations, force evaluations = 620 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.217 | 15.217 | 15.217 | 0.0 | 97.71 Neigh | 0.0094073 | 0.0094073 | 0.0094073 | 0.0 | 0.06 Comm | 0.077429 | 0.077429 | 0.077429 | 0.0 | 0.50 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.01 Other | | 0.2684 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147010 ave 147010 max 147010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147010 Ave neighs/atom = 1267.33 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 : 1119809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119809 -3.0478025 -3.0478025 3.9766154 -1.7829221 1.8966871 11.816081 -3.0478025 0 1119900 -3.0478605 -3.0478605 -0.067481737 -0.32758963 -0.026710674 0.15185509 -3.0478605 0 1120000 -3.0478606 -3.0478606 0.008502701 0.020337797 0.012363203 -0.0071928974 -3.0478606 0 1120100 -3.0478606 -3.0478606 -0.0031215117 -0.0048544085 -0.0021230132 -0.0023871134 -3.0478606 0 1120190 -3.0478606 -3.0478606 -7.0046296e-05 -3.2791426e-05 -6.0617987e-05 -0.00011672947 -3.0478606 0 Loop time of 9.15594 on 1 procs for 381 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 = -3.04780251486 -3.04786063111 -3.04786063111 Force two-norm initial, final = 0.0171511 2.24485e-07 Force max component initial, final = 0.0161954 1.59989e-07 Final line search alpha, max atom move = 1 1.59989e-07 Iterations, force evaluations = 381 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9399 | 8.9399 | 8.9399 | 0.0 | 97.64 Neigh | 0.010227 | 0.010227 | 0.010227 | 0.0 | 0.11 Comm | 0.048827 | 0.048827 | 0.048827 | 0.0 | 0.53 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.01 Other | | 0.1562 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 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 : 1120190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120190 -3.0470545 -3.0470545 3.0360691 -1.3635509 1.4029771 9.068781 -3.0470545 0 1120200 -3.0470825 -3.0470825 0.9481979 1.372327 0.54391961 0.92834709 -3.0470825 0 1120300 -3.0470894 -3.0470894 0.034646635 0.025169325 0.045885422 0.032885157 -3.0470894 0 1120400 -3.0470895 -3.0470895 0.050922717 0.03918505 0.050790713 0.062792387 -3.0470895 0 1120500 -3.0470895 -3.0470895 0.0011165129 0.0010409905 0.0020504878 0.00025806039 -3.0470895 0 1120555 -3.0470895 -3.0470895 3.0544538e-06 2.2147933e-05 -1.4156212e-05 1.1716404e-06 -3.0470895 0 Loop time of 8.91782 on 1 procs for 365 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0470544568 -3.04708946249 -3.04708946249 Force two-norm initial, final = 0.0131562 4.73677e-07 Force max component initial, final = 0.0124332 1.0718e-07 Final line search alpha, max atom move = 0.5 5.35902e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6824 | 8.6824 | 8.6824 | 0.0 | 97.36 Neigh | 0.0094008 | 0.0094008 | 0.0094008 | 0.0 | 0.11 Comm | 0.05109 | 0.05109 | 0.05109 | 0.0 | 0.57 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.01 Other | | 0.174 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147091 ave 147091 max 147091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147091 Ave neighs/atom = 1268.03 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 : 1120555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120555 -3.0465466 -3.0465466 2.0644376 -0.90829935 0.93718161 6.1644305 -3.0465466 0 1120600 -3.046563 -3.046563 -0.4707997 -0.49150738 -0.92658952 0.0056978043 -3.046563 0 1120700 -3.0465636 -3.0465636 0.008626427 -0.013036042 0.0021374924 0.03677783 -3.0465636 0 1120800 -3.0465636 -3.0465636 0.0017821667 -0.0007431378 0.0018954133 0.0041942246 -3.0465636 0 1120900 -3.0465636 -3.0465636 0.0008135998 0.0011774036 0.00068593868 0.00057745713 -3.0465636 0 1121000 -3.0465636 -3.0465636 -0.00038875531 -0.00029494242 -0.00023245671 -0.00063886681 -3.0465636 0 1121100 -3.0465636 -3.0465636 -5.9530883e-07 -4.5108138e-06 -4.4618956e-06 7.1867829e-06 -3.0465636 0 1121200 -3.0465636 -3.0465636 2.8565072e-07 3.8925269e-07 3.1769245e-07 1.5000703e-07 -3.0465636 0 1121300 -3.0465636 -3.0465636 1.0766794e-08 1.7463042e-08 1.4213936e-08 6.2340376e-10 -3.0465636 0 1121400 -3.0465636 -3.0465636 3.4528314e-09 2.6625705e-09 1.9225899e-09 5.7733338e-09 -3.0465636 0 1121500 -3.0465636 -3.0465636 2.7866756e-10 -1.3082344e-11 -1.7403929e-10 1.0231243e-09 -3.0465636 0 1121533 -3.0465636 -3.0465636 -9.9046841e-11 -2.6040916e-10 -1.8201398e-10 1.4528261e-10 -3.0465636 0 Loop time of 25.0392 on 1 procs for 978 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 = -3.04654662679 -3.04656361432 -3.04656361432 Force two-norm initial, final = 0.00894615 5.47559e-13 Force max component initial, final = 0.00845308 3.57149e-13 Final line search alpha, max atom move = 1 3.57149e-13 Iterations, force evaluations = 978 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.385 | 24.385 | 24.385 | 0.0 | 97.39 Neigh | 0.0052922 | 0.0052922 | 0.0052922 | 0.0 | 0.02 Comm | 0.17671 | 0.17671 | 0.17671 | 0.0 | 0.71 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.001997 | 0.001997 | 0.001997 | 0.0 | 0.01 Other | | 0.4698 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147027 ave 147027 max 147027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147027 Ave neighs/atom = 1267.47 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 : 1121533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121533 -3.0462819 -3.0462819 1.0890693 -0.46331451 0.48711698 3.2434054 -3.0462819 0 1121600 -3.0462873 -3.0462873 0.0084727601 0.061696021 0.0085954797 -0.044873221 -3.0462873 0 1121700 -3.0462874 -3.0462874 0.029615092 0.051475347 0.023482683 0.013887244 -3.0462874 0 1121800 -3.0462874 -3.0462874 0.01215815 0.0037118159 0.012784161 0.019978472 -3.0462874 0 1121849 -3.0462874 -3.0462874 -0.00017317081 -0.00019536296 -0.00044373799 0.00011958851 -3.0462874 0 Loop time of 8.20407 on 1 procs for 316 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 = -3.04628188433 -3.04628742734 -3.04628742734 Force two-norm initial, final = 0.00472831 7.61389e-07 Force max component initial, final = 0.00444821 6.08612e-07 Final line search alpha, max atom move = 1 6.08612e-07 Iterations, force evaluations = 316 631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0209 | 8.0209 | 8.0209 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047481 | 0.047481 | 0.047481 | 0.0 | 0.58 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.01 Other | | 0.1348 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146946 ave 146946 max 146946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146946 Ave neighs/atom = 1266.78 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 : 1121849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121849 -3.046261 -3.046261 0.10416424 -0.031946417 0.047273876 0.29716526 -3.046261 0 1121900 -3.0462621 -3.0462621 -0.012398241 -0.022105463 0.0048240887 -0.019913349 -3.0462621 0 1122000 -3.0462622 -3.0462622 -0.0052382734 -0.016448701 0.01199497 -0.011261089 -3.0462622 0 1122100 -3.0462622 -3.0462622 0.00010634239 -4.8449481e-05 0.00045946813 -9.1991478e-05 -3.0462622 0 1122200 -3.0462622 -3.0462622 6.5850711e-05 1.8603447e-06 0.00013649056 5.9201227e-05 -3.0462622 0 1122202 -3.0462622 -3.0462622 -1.6685782e-06 1.0236263e-06 -6.8607184e-06 8.3135744e-07 -3.0462622 0 Loop time of 8.49761 on 1 procs for 353 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04626098851 -3.04626215954 -3.04626215954 Force two-norm initial, final = 0.000727709 4.18673e-08 Force max component initial, final = 0.000407582 9.41e-09 Final line search alpha, max atom move = 0.5 4.705e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3191 | 8.3191 | 8.3191 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049719 | 0.049719 | 0.049719 | 0.0 | 0.59 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.01 Other | | 0.1277 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146929 ave 146929 max 146929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146929 Ave neighs/atom = 1266.63 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 : 1122202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122202 -3.0464839 -3.0464839 -0.8365858 0.39126345 -0.37738149 -2.5236394 -3.0464839 0 1122300 -3.0464878 -3.0464878 0.057454171 0.091631422 -0.0021768815 0.082907972 -3.0464878 0 1122400 -3.0464878 -3.0464878 0.0043290748 0.01255986 0.0032791015 -0.0028517368 -3.0464878 0 1122500 -3.0464878 -3.0464878 -4.8750011e-05 -0.00024910808 0.00015747729 -5.4619249e-05 -3.0464878 0 1122600 -3.0464878 -3.0464878 0.00014170337 0.00016637452 6.190434e-05 0.00019683125 -3.0464878 0 1122700 -3.0464878 -3.0464878 4.7937069e-05 2.6977505e-05 0.000107661 9.1726989e-06 -3.0464878 0 1122800 -3.0464878 -3.0464878 1.6511104e-06 2.3737663e-05 -6.8320016e-06 -1.195233e-05 -3.0464878 0 1122900 -3.0464878 -3.0464878 -1.605542e-06 -2.6602201e-06 1.6341496e-06 -3.7905555e-06 -3.0464878 0 1122947 -3.0464878 -3.0464878 2.1139752e-07 2.5924266e-07 2.7137418e-08 3.4781248e-07 -3.0464878 0 Loop time of 16.2041 on 1 procs for 745 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 = -3.04648386731 -3.04648781557 -3.04648781557 Force two-norm initial, final = 0.00370113 1.28041e-09 Force max component initial, final = 0.00346137 4.77053e-10 Final line search alpha, max atom move = 0.5 2.38527e-10 Iterations, force evaluations = 745 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.843 | 15.843 | 15.843 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10848 | 0.10848 | 0.10848 | 0.0 | 0.67 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.01 Other | | 0.251 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146923 ave 146923 max 146923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146923 Ave neighs/atom = 1266.58 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 : 1122947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122947 -3.0469501 -3.0469501 -1.7551206 0.79204019 -0.78334941 -5.2740526 -3.0469501 0 1123000 -3.0469634 -3.0469634 -0.0020134484 -0.061476675 -0.22911736 0.28455369 -3.0469634 0 1123100 -3.0469636 -3.0469636 0.0045411893 0.025071282 0.00033923429 -0.011786948 -3.0469636 0 1123200 -3.0469636 -3.0469636 0.0015408677 -0.0018372922 0.002374851 0.0040850444 -3.0469636 0 1123300 -3.0469636 -3.0469636 -1.7788462e-06 -0.0001292984 0.00011026025 1.3701611e-05 -3.0469636 0 1123307 -3.0469636 -3.0469636 1.3566157e-08 1.8218239e-06 3.0781008e-07 -2.0889355e-06 -3.0469636 0 Loop time of 8.03349 on 1 procs for 360 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 = -3.04695006871 -3.0469636019 -3.0469636019 Force two-norm initial, final = 0.00765423 2.93814e-08 Force max component initial, final = 0.00723333 5.52741e-09 Final line search alpha, max atom move = 0.5 2.7637e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.864 | 7.864 | 7.864 | 0.0 | 97.89 Neigh | 0.0053329 | 0.0053329 | 0.0053329 | 0.0 | 0.07 Comm | 0.04872 | 0.04872 | 0.04872 | 0.0 | 0.61 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.01 Other | | 0.1146 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147066 ave 147066 max 147066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147066 Ave neighs/atom = 1267.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123307 -3.047657 -3.047657 -2.6346309 1.1666295 -1.195407 -7.8751153 -3.047657 0 1123400 -3.0476861 -3.0476861 -0.36398096 -0.48946377 -0.14079164 -0.46168748 -3.0476861 0 1123500 -3.0476863 -3.0476863 -0.026354873 -0.060242794 0.057583006 -0.076404831 -3.0476863 0 1123600 -3.0476863 -3.0476863 0.0014431038 0.0026026641 0.0029560592 -0.0012294119 -3.0476863 0 1123662 -3.0476863 -3.0476863 -1.1483038e-07 3.8489388e-07 -1.8007969e-06 1.0714119e-06 -3.0476863 0 Loop time of 8.83402 on 1 procs for 355 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04765704217 -3.04768628365 -3.04768628365 Force two-norm initial, final = 0.0114133 1.20513e-07 Force max component initial, final = 0.0107993 3.01878e-08 Final line search alpha, max atom move = 0.5 1.50939e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6251 | 8.6251 | 8.6251 | 0.0 | 97.64 Neigh | 0.0055161 | 0.0055161 | 0.0055161 | 0.0 | 0.06 Comm | 0.06725 | 0.06725 | 0.06725 | 0.0 | 0.76 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.01 Other | | 0.1352 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147130 ave 147130 max 147130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147130 Ave neighs/atom = 1268.36 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123662 -3.0485962 -3.0485962 -3.4304937 1.5263294 -1.5884135 -10.229397 -3.0485962 0 1123700 -3.0486414 -3.0486414 -0.12188062 -1.2358167 -0.24082633 1.1110011 -3.0486414 0 1123800 -3.0486455 -3.0486455 0.0098255139 0.18121918 -0.11719491 -0.034547728 -3.0486455 0 1123900 -3.0486457 -3.0486457 0.01954928 0.00033428178 0.031441069 0.026872488 -3.0486457 0 1124000 -3.0486457 -3.0486457 -0.0030487383 0.0048199835 -0.015047368 0.00108117 -3.0486457 0 1124100 -3.0486457 -3.0486457 0.010021487 0.018693026 0.010697062 0.00067437214 -3.0486457 0 1124200 -3.0486457 -3.0486457 -0.00034471036 -0.00043856003 -0.00046076695 -0.00013480411 -3.0486457 0 1124300 -3.0486457 -3.0486457 1.4410618e-05 1.3134462e-05 1.4860292e-05 1.52371e-05 -3.0486457 0 1124369 -3.0486457 -3.0486457 -3.1944688e-08 3.4760195e-09 -5.2582461e-08 -4.6727623e-08 -3.0486457 0 Loop time of 16.1926 on 1 procs for 707 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04859616757 -3.04864574679 -3.04864574679 Force two-norm initial, final = 0.0148296 8.39281e-10 Force max component initial, final = 0.014025 1.7864e-10 Final line search alpha, max atom move = 0.5 8.93198e-11 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.755 | 15.755 | 15.755 | 0.0 | 97.30 Neigh | 0.005877 | 0.005877 | 0.005877 | 0.0 | 0.04 Comm | 0.14864 | 0.14864 | 0.14864 | 0.0 | 0.92 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0016603 | 0.0016603 | 0.0016603 | 0.0 | 0.01 Other | | 0.2814 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147182 ave 147182 max 147182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147182 Ave neighs/atom = 1268.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124369 -3.0497465 -3.0497465 -4.1213539 1.8511958 -1.9897946 -12.225463 -3.0497465 0 1124400 -3.0498132 -3.0498132 0.64579225 0.99216351 0.35161645 0.59359681 -3.0498132 0 1124500 -3.0498182 -3.0498182 0.0044750878 0.0039375378 0.0087500181 0.00073770737 -3.0498182 0 1124600 -3.0498183 -3.0498183 0.00070920045 -0.00086329083 0.0015837671 0.0014071251 -3.0498183 0 1124700 -3.0498183 -3.0498183 1.1827373e-05 3.2779734e-05 -4.6089438e-06 7.3113293e-06 -3.0498183 0 1124800 -3.0498183 -3.0498183 -1.4020187e-08 -1.3972434e-08 -2.7313929e-08 -7.7419951e-10 -3.0498183 0 1124900 -3.0498183 -3.0498183 4.4073724e-11 -2.4751389e-10 1.2737511e-10 2.5235995e-10 -3.0498183 0 1124920 -3.0498183 -3.0498183 1.1107615e-12 -8.6973862e-12 -2.4451969e-11 3.6481639e-11 -3.0498183 0 Loop time of 13.7494 on 1 procs for 551 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 = -3.04974647251 -3.04981825157 -3.04981825157 Force two-norm initial, final = 0.0177467 1.51958e-13 Force max component initial, final = 0.0167575 5.00072e-14 Final line search alpha, max atom move = 0.5 2.50036e-14 Iterations, force evaluations = 551 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.387 | 13.387 | 13.387 | 0.0 | 97.37 Neigh | 0.010868 | 0.010868 | 0.010868 | 0.0 | 0.08 Comm | 0.10669 | 0.10669 | 0.10669 | 0.0 | 0.78 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.01 Other | | 0.2428 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 1124920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124920 -3.0510636 -3.0510636 -4.6159181 2.1508632 -2.347201 -13.651417 -3.0510636 0 1125000 -3.0511537 -3.0511537 0.010901243 -0.076688559 0.13149361 -0.022101322 -3.0511537 0 1125100 -3.0511544 -3.0511544 -0.0054103488 -0.10411083 0.11305963 -0.025179854 -3.0511544 0 1125200 -3.0511545 -3.0511545 0.00032796145 -0.018668091 0.028589437 -0.0089374614 -3.0511545 0 1125300 -3.0511545 -3.0511545 0.012489376 0.019347318 0.01314841 0.0049724007 -3.0511545 0 1125400 -3.0511545 -3.0511545 -0.00051839403 0.00040728579 -0.00073082519 -0.0012316427 -3.0511545 0 1125500 -3.0511545 -3.0511545 -0.00017113113 -0.00017980664 -0.0002230181 -0.00011056865 -3.0511545 0 1125568 -3.0511545 -3.0511545 6.3248045e-05 9.1305276e-05 5.2068185e-05 4.6370673e-05 -3.0511545 0 Loop time of 14.964 on 1 procs for 648 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05106364663 -3.05115448881 -3.05115448881 Force two-norm initial, final = 0.0198615 1.58099e-07 Force max component initial, final = 0.0187065 1.25061e-07 Final line search alpha, max atom move = 1 1.25061e-07 Iterations, force evaluations = 648 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.597 | 14.597 | 14.597 | 0.0 | 97.55 Neigh | 0.010911 | 0.010911 | 0.010911 | 0.0 | 0.07 Comm | 0.098922 | 0.098922 | 0.098922 | 0.0 | 0.66 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0014977 | 0.0014977 | 0.0014977 | 0.0 | 0.01 Other | | 0.255 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147162 ave 147162 max 147162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147162 Ave neighs/atom = 1268.64 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 : 1125568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125568 -3.0524631 -3.0524631 -4.8060285 2.3951189 -2.6667298 -14.146475 -3.0524631 0 1125600 -3.0525558 -3.0525558 0.00091029641 -0.52360927 -1.6167014 2.1430416 -3.0525558 0 1125700 -3.0525617 -3.0525617 0.096961262 0.10089393 0.14167996 0.048309896 -3.0525617 0 1125800 -3.0525621 -3.0525621 -0.06367798 -0.077920899 -0.089437932 -0.023675109 -3.0525621 0 1125900 -3.0525622 -3.0525622 0.082532577 0.10639827 0.021869992 0.11932947 -3.0525622 0 1126000 -3.0525622 -3.0525622 0.00540181 0.0077151466 0.00083491168 0.0076553716 -3.0525622 0 1126100 -3.0525622 -3.0525622 0.0019968599 0.00055795406 0.0042427165 0.0011899091 -3.0525622 0 1126200 -3.0525622 -3.0525622 0.00028685092 0.0019832742 -0.00010057312 -0.0010221483 -3.0525622 0 1126300 -3.0525622 -3.0525622 0.00021784714 -0.00021707015 0.00037416139 0.00049645018 -3.0525622 0 1126400 -3.0525622 -3.0525622 6.9588214e-05 2.1907114e-05 6.9603058e-07 0.0001861615 -3.0525622 0 1126500 -3.0525622 -3.0525622 4.2127069e-05 4.9353878e-05 -1.0755886e-05 8.7783214e-05 -3.0525622 0 1126600 -3.0525622 -3.0525622 4.3512519e-06 -5.4530609e-06 9.6558781e-06 8.8509385e-06 -3.0525622 0 1126625 -3.0525622 -3.0525622 3.8144469e-09 5.2977609e-09 -8.774433e-09 1.4920013e-08 -3.0525622 0 Loop time of 26.8763 on 1 procs for 1057 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05246313313 -3.05256224857 -3.05256224857 Force two-norm initial, final = 0.0206749 3.75499e-09 Force max component initial, final = 0.0193785 6.9983e-10 Final line search alpha, max atom move = 0.5 3.49915e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.216 | 26.216 | 26.216 | 0.0 | 97.54 Neigh | 0.010432 | 0.010432 | 0.010432 | 0.0 | 0.04 Comm | 0.2207 | 0.2207 | 0.2207 | 0.0 | 0.82 Output | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.00 Modify | 0.0023532 | 0.0023532 | 0.0023532 | 0.0 | 0.01 Other | | 0.4267 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 1126625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126625 -3.0538 -3.0538 -4.4897871 2.597915 -2.8628453 -13.204431 -3.0538 0 1126700 -3.053884 -3.053884 0.21827324 -0.10354857 0.49800586 0.26036243 -3.053884 0 1126800 -3.0538876 -3.0538876 0.078005541 0.2170428 0.25934375 -0.24236993 -3.0538876 0 1126900 -3.0538878 -3.0538878 -0.053522314 -0.029435829 -0.038684749 -0.092446365 -3.0538878 0 1127000 -3.0538879 -3.0538879 -0.062919334 -0.069597137 -0.079555075 -0.039605792 -3.0538879 0 1127100 -3.0538879 -3.0538879 -0.0050195913 0.0016879984 -0.011203955 -0.0055428171 -3.0538879 0 1127200 -3.0538879 -3.0538879 0.00041099757 7.9813246e-05 0.000401833 0.00075134645 -3.0538879 0 1127300 -3.0538879 -3.0538879 0.00011154275 0.00028753437 -2.1850751e-05 6.8944646e-05 -3.0538879 0 1127335 -3.0538879 -3.0538879 -5.0956802e-08 -1.8483279e-06 2.470947e-06 -7.7548953e-07 -3.0538879 0 Loop time of 17.1985 on 1 procs for 710 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 = -3.0537999728 -3.05388790891 -3.05388790891 Force two-norm initial, final = 0.0194884 1.19826e-08 Force max component initial, final = 0.0180819 3.38296e-09 Final line search alpha, max atom move = 0.5 1.69148e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.762 | 16.762 | 16.762 | 0.0 | 97.46 Neigh | 0.014528 | 0.014528 | 0.014528 | 0.0 | 0.08 Comm | 0.14352 | 0.14352 | 0.14352 | 0.0 | 0.83 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.01 Other | | 0.2768 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 1127335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127335 -3.0548566 -3.0548566 -3.4594854 2.7138328 -2.8618864 -10.230403 -3.0548566 0 1127400 -3.0549089 -3.0549089 0.19606348 0.5023055 -0.51179854 0.59768347 -3.0549089 0 1127500 -3.0549118 -3.0549118 0.033950584 -0.047782933 -0.28061968 0.43025437 -3.0549118 0 1127600 -3.0549121 -3.0549121 0.032839127 -0.018749509 -0.063324189 0.18059108 -3.0549121 0 1127700 -3.0549122 -3.0549122 -0.041765965 -0.073920969 -0.077112659 0.025735732 -3.0549122 0 1127800 -3.0549122 -3.0549122 -0.0067115691 -0.0093512377 -0.0088887223 -0.0018947474 -3.0549122 0 1127900 -3.0549122 -3.0549122 -0.00036172908 -0.0006292615 -0.00062892615 0.0001730004 -3.0549122 0 1127940 -3.0549122 -3.0549122 -0.00063391898 -0.00076943459 -0.00054376246 -0.00058855989 -3.0549122 0 Loop time of 14.3835 on 1 procs for 605 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0548565715 -3.05491224486 -3.05491224486 Force two-norm initial, final = 0.0155291 1.52525e-06 Force max component initial, final = 0.014005 1.0529e-06 Final line search alpha, max atom move = 1 1.0529e-06 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.111 | 13.111 | 13.111 | 0.0 | 91.15 Neigh | 0.009558 | 0.009558 | 0.009558 | 0.0 | 0.07 Comm | 0.29967 | 0.29967 | 0.29967 | 0.0 | 2.08 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.092703 | 0.092703 | 0.092703 | 0.0 | 0.64 Other | | 0.8705 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147110 ave 147110 max 147110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147110 Ave neighs/atom = 1268.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127940 -3.0553694 -3.0553694 -1.6065007 2.6467491 -2.5949612 -4.8712901 -3.0553694 0 1128000 -3.0553882 -3.0553882 -0.069789951 -0.070538177 -0.040450675 -0.098381001 -3.0553882 0 1128100 -3.0553886 -3.0553886 0.14747774 0.1691578 0.049318921 0.22395649 -3.0553886 0 1128200 -3.0553887 -3.0553887 -0.057442661 -0.04402145 -0.096434843 -0.031871691 -3.0553887 0 1128300 -3.0553887 -3.0553887 -0.01276492 0.0091718001 0.0057150765 -0.053181636 -3.0553887 0 1128400 -3.0553887 -3.0553887 -0.0095997082 0.0027699949 -0.013442885 -0.018126235 -3.0553887 0 1128500 -3.0553887 -3.0553887 -0.002209912 -0.0032280592 -0.0015023173 -0.0018993597 -3.0553887 0 1128600 -3.0553887 -3.0553887 -7.8406626e-05 -8.6669168e-05 -0.00014770188 -8.4883525e-07 -3.0553887 0 1128605 -3.0553887 -3.0553887 1.727279e-05 1.2383212e-05 1.3868783e-05 2.5566375e-05 -3.0553887 0 Loop time of 13.644 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 = -3.05536941314 -3.05538873683 -3.05538873683 Force two-norm initial, final = 0.00870027 4.70611e-08 Force max component initial, final = 0.00666707 3.49925e-08 Final line search alpha, max atom move = 1 3.49925e-08 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.338 | 13.338 | 13.338 | 0.0 | 97.75 Neigh | 0.006387 | 0.006387 | 0.006387 | 0.0 | 0.05 Comm | 0.081676 | 0.081676 | 0.081676 | 0.0 | 0.60 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.01 Other | | 0.2169 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147270 ave 147270 max 147270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147270 Ave neighs/atom = 1269.57 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 : 1128605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128605 -3.0551234 -3.0551234 1.0012656 2.396533 -2.0069916 2.6142554 -3.0551234 0 1128700 -3.0551361 -3.0551361 0.15464897 -0.023612546 0.37812665 0.1094328 -3.0551361 0 1128800 -3.0551367 -3.0551367 0.034778811 0.030307761 0.047571177 0.026457494 -3.0551367 0 1128900 -3.0551369 -3.0551369 0.057459607 0.004999755 0.11035323 0.057025835 -3.0551369 0 1129000 -3.055137 -3.055137 -0.02048018 -0.052167649 -0.046432218 0.037159326 -3.055137 0 1129100 -3.055137 -3.055137 -0.0022928276 -0.0028201351 -0.0039975567 -6.0790863e-05 -3.055137 0 1129200 -3.055137 -3.055137 -0.0017053046 -3.4772371e-05 -0.0035370117 -0.0015441297 -3.055137 0 1129224 -3.055137 -3.055137 -0.0008810141 -0.00046261799 -0.0016287014 -0.00055172296 -3.055137 0 Loop time of 12.7293 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05512341935 -3.05513700757 -3.05513700757 Force two-norm initial, final = 0.00595012 2.87991e-06 Force max component initial, final = 0.00357762 2.22921e-06 Final line search alpha, max atom move = 1 2.22921e-06 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.451 | 12.451 | 12.451 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075418 | 0.075418 | 0.075418 | 0.0 | 0.59 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.01 Other | | 0.2015 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129224 -3.0540812 -3.0540812 3.8009369 1.8445858 -1.25825 10.816475 -3.0540812 0 1129300 -3.0541399 -3.0541399 0.53972875 0.45301791 1.240465 -0.074296703 -3.0541399 0 1129400 -3.0541412 -3.0541412 0.018934938 0.090647016 0.0061216984 -0.039963901 -3.0541412 0 1129500 -3.0541414 -3.0541414 0.075073215 0.10949339 0.023294698 0.092431556 -3.0541414 0 1129600 -3.0541415 -3.0541415 0.00040323396 0.00061545802 0.00018067362 0.00041357025 -3.0541415 0 1129700 -3.0541415 -3.0541415 -0.0007657514 -0.00086532064 0.00014583914 -0.0015777727 -3.0541415 0 1129800 -3.0541415 -3.0541415 -4.7066668e-05 -7.1943014e-05 -0.00018618711 0.00011693012 -3.0541415 0 1129900 -3.0541415 -3.0541415 5.0216249e-07 1.1509625e-05 1.2452464e-05 -2.2455601e-05 -3.0541415 0 1129931 -3.0541415 -3.0541415 1.6304788e-07 -3.2883111e-08 6.9816396e-07 -1.7613721e-07 -3.0541415 0 Loop time of 14.5519 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 = -3.05408116152 -3.05414148014 -3.05414148014 Force two-norm initial, final = 0.0157735 2.61339e-08 Force max component initial, final = 0.0148032 5.5665e-09 Final line search alpha, max atom move = 0.5 2.78325e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.217 | 14.217 | 14.217 | 0.0 | 97.70 Neigh | 0.015861 | 0.015861 | 0.015861 | 0.0 | 0.11 Comm | 0.086972 | 0.086972 | 0.086972 | 0.0 | 0.60 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.01 Other | | 0.231 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147122 ave 147122 max 147122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147122 Ave neighs/atom = 1268.29 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 : 1129931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129931 -3.052425 -3.052425 6.1836413 1.1130421 -0.48202652 17.919908 -3.052425 0 1130000 -3.0525602 -3.0525602 -0.19939189 -0.1616735 -0.23409605 -0.20240611 -3.0525602 0 1130100 -3.0525628 -3.0525628 -0.10872591 -0.2893127 0.025775986 -0.06264103 -3.0525628 0 1130200 -3.0525637 -3.0525637 -0.042354895 0.0013868127 -0.050986594 -0.077464902 -3.0525637 0 1130300 -3.0525641 -3.0525641 -0.021872516 -0.010666983 -0.028546754 -0.02640381 -3.0525641 0 1130400 -3.0525641 -3.0525641 -0.00071142524 -0.0013774806 0.00060940059 -0.0013661957 -3.0525641 0 1130500 -3.0525641 -3.0525641 -4.6982917e-05 3.2534218e-05 -9.8014361e-05 -7.5468607e-05 -3.0525641 0 1130600 -3.0525641 -3.0525641 -1.1507942e-06 -2.2596036e-06 2.8721949e-07 -1.4799984e-06 -3.0525641 0 1130642 -3.0525641 -3.0525641 2.3239689e-08 -6.6114197e-06 2.4985963e-06 4.1825425e-06 -3.0525641 0 Loop time of 14.4714 on 1 procs for 711 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 = -3.05242500913 -3.05256412217 -3.05256412217 Force two-norm initial, final = 0.025548 1.16531e-08 Force max component initial, final = 0.0245304 9.05434e-09 Final line search alpha, max atom move = 0.5 4.52717e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.139 | 14.139 | 14.139 | 0.0 | 97.70 Neigh | 0.016202 | 0.016202 | 0.016202 | 0.0 | 0.11 Comm | 0.086173 | 0.086173 | 0.086173 | 0.0 | 0.60 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.01 Other | | 0.229 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147054 ave 147054 max 147054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147054 Ave neighs/atom = 1267.71 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 : 1130642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130642 -3.0504502 -3.0504502 7.6674881 0.30372837 0.12786548 22.57087 -3.0504502 0 1130700 -3.0506451 -3.0506451 -0.49000351 -0.93500141 -0.99735764 0.46234853 -3.0506451 0 1130800 -3.0506558 -3.0506558 0.00067304644 -0.02654234 -0.14287166 0.17143314 -3.0506558 0 1130900 -3.050656 -3.050656 -0.06046189 -0.032738665 -0.052177191 -0.096469814 -3.050656 0 1131000 -3.050656 -3.050656 -0.0029428365 -0.001689129 0.0033331577 -0.010472538 -3.050656 0 1131100 -3.050656 -3.050656 -0.0092563322 -0.02231121 -0.0036225641 -0.0018352229 -3.050656 0 1131200 -3.050656 -3.050656 0.00026196426 0.00041127524 0.00013530829 0.00023930925 -3.050656 0 1131300 -3.050656 -3.050656 -4.3865901e-06 -4.6136909e-05 1.3611624e-05 1.9365515e-05 -3.050656 0 1131400 -3.050656 -3.050656 -5.9236284e-06 1.5037112e-05 -2.2406286e-05 -1.0401711e-05 -3.050656 0 1131446 -3.050656 -3.050656 -7.2904751e-06 1.4496667e-05 -1.6286133e-05 -2.0081959e-05 -3.050656 0 Loop time of 16.8426 on 1 procs for 804 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05045024037 -3.05065604809 -3.05065604809 Force two-norm initial, final = 0.0320638 4.10054e-08 Force max component initial, final = 0.0309083 2.74979e-08 Final line search alpha, max atom move = 1 2.74979e-08 Iterations, force evaluations = 804 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.46 | 16.46 | 16.46 | 0.0 | 97.73 Neigh | 0.015265 | 0.015265 | 0.015265 | 0.0 | 0.09 Comm | 0.10182 | 0.10182 | 0.10182 | 0.0 | 0.60 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.01 Other | | 0.2636 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147011 ave 147011 max 147011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147011 Ave neighs/atom = 1267.34 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 : 1131446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131446 -3.0484198 -3.0484198 8.1995609 -0.38152807 0.51242185 24.467789 -3.0484198 0 1131500 -3.0486446 -3.0486446 0.054413965 0.27453815 -1.0683138 0.95701754 -3.0486446 0 1131600 -3.0486519 -3.0486519 0.15567569 0.062087071 0.1112535 0.2936865 -3.0486519 0 1131700 -3.0486533 -3.0486533 0.025836573 -0.01082179 0.041294941 0.047036569 -3.0486533 0 1131800 -3.0486533 -3.0486533 -0.025473211 -0.023331482 -0.027700247 -0.025387903 -3.0486533 0 1131900 -3.0486533 -3.0486533 0.0065190372 0.0076491392 0.007116876 0.0047910965 -3.0486533 0 1132000 -3.0486533 -3.0486533 0.00041697444 0.00065495359 0.00072559602 -0.0001296263 -3.0486533 0 1132100 -3.0486533 -3.0486533 2.2956256e-05 5.9038293e-05 9.8161275e-05 -8.8330799e-05 -3.0486533 0 1132152 -3.0486533 -3.0486533 -4.0371121e-09 -7.2817026e-07 1.0001527e-06 -2.8409376e-07 -3.0486533 0 Loop time of 14.5081 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 = -3.04841982476 -3.04865334096 -3.04865334096 Force two-norm initial, final = 0.0347431 9.1871e-09 Force max component initial, final = 0.0335214 1.83096e-09 Final line search alpha, max atom move = 0.5 9.15482e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.171 | 14.171 | 14.171 | 0.0 | 97.68 Neigh | 0.019716 | 0.019716 | 0.019716 | 0.0 | 0.14 Comm | 0.087778 | 0.087778 | 0.087778 | 0.0 | 0.61 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.01 Other | | 0.2276 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146931 ave 146931 max 146931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146931 Ave neighs/atom = 1266.65 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 : 1132152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132152 -3.0465004 -3.0465004 7.9760874 -0.92250896 0.68588994 24.164881 -3.0465004 0 1132200 -3.0467181 -3.0467181 0.31204572 0.7313356 0.31268164 -0.10788009 -3.0467181 0 1132300 -3.0467242 -3.0467242 0.014453391 0.021553047 0.008774861 0.013032266 -3.0467242 0 1132400 -3.0467242 -3.0467242 0.010049299 0.016860026 0.021660727 -0.0083728548 -3.0467242 0 1132500 -3.0467242 -3.0467242 -0.0011973688 -0.0033197676 0.0022384486 -0.0025107873 -3.0467242 0 1132600 -3.0467242 -3.0467242 -0.00044305053 -0.00024094044 -0.0013537968 0.0002655857 -3.0467242 0 1132700 -3.0467242 -3.0467242 -4.0008431e-05 -1.7286771e-05 -5.2924009e-05 -4.9814514e-05 -3.0467242 0 1132757 -3.0467242 -3.0467242 -2.4111231e-06 -7.3197102e-06 7.1873394e-07 -6.3239293e-07 -3.0467242 0 Loop time of 12.3048 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04650040921 -3.0467242472 -3.0467242472 Force two-norm initial, final = 0.0343239 1.17319e-08 Force max component initial, final = 0.0331231 1.00394e-08 Final line search alpha, max atom move = 0.5 5.0197e-09 Iterations, force evaluations = 605 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.013 | 12.013 | 12.013 | 0.0 | 97.63 Neigh | 0.017607 | 0.017607 | 0.017607 | 0.0 | 0.14 Comm | 0.076268 | 0.076268 | 0.076268 | 0.0 | 0.62 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.01 Other | | 0.1967 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146834 ave 146834 max 146834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146834 Ave neighs/atom = 1265.81 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132757 -3.0447766 -3.0447766 7.2974141 -1.2394122 0.7287367 22.402918 -3.0447766 0 1132800 -3.0449535 -3.0449535 0.90736452 0.54666934 1.7136266 0.46179761 -3.0449535 0 1132900 -3.044966 -3.044966 -0.64755709 -0.57946728 -1.3586121 -0.004591888 -3.044966 0 1133000 -3.0449679 -3.0449679 0.016176744 0.12280901 -0.034958131 -0.039320649 -3.0449679 0 1133100 -3.044968 -3.044968 0.023691353 0.042510548 -0.017058111 0.045621623 -3.044968 0 1133200 -3.044968 -3.044968 0.091873647 0.062924133 0.12529755 0.087399262 -3.044968 0 1133300 -3.0449681 -3.0449681 -0.020129363 -0.010655841 -0.038294223 -0.011438026 -3.0449681 0 1133400 -3.0449681 -3.0449681 0.0044001402 0.0017820213 0.011337085 8.1314556e-05 -3.0449681 0 1133500 -3.0449681 -3.0449681 0.00015601897 0.00035540599 -7.2147492e-05 0.00018479841 -3.0449681 0 1133600 -3.0449681 -3.0449681 -3.9326633e-05 6.9562188e-05 -0.0001502132 -3.7328886e-05 -3.0449681 0 1133700 -3.0449681 -3.0449681 -6.2905744e-05 -4.1734178e-05 -8.7687796e-05 -5.9295258e-05 -3.0449681 0 1133800 -3.0449681 -3.0449681 -2.6804267e-06 2.0420553e-06 -2.0512588e-05 1.0429252e-05 -3.0449681 0 1133812 -3.0449681 -3.0449681 2.0256954e-06 1.3119245e-06 2.8328241e-06 1.9323375e-06 -3.0449681 0 Loop time of 21.6982 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 = -3.04477655797 -3.04496805546 -3.04496805546 Force two-norm initial, final = 0.0318402 6.00623e-09 Force max component initial, final = 0.0307236 3.88663e-09 Final line search alpha, max atom move = 0.5 1.94331e-09 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.208 | 21.208 | 21.208 | 0.0 | 97.74 Neigh | 0.012005 | 0.012005 | 0.012005 | 0.0 | 0.06 Comm | 0.13144 | 0.13144 | 0.13144 | 0.0 | 0.61 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.00 Modify | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.01 Other | | 0.3449 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146734 ave 146734 max 146734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146734 Ave neighs/atom = 1264.95 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 : 1133812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133812 -3.0456455 -3.0456455 -2.5987209 -0.49561969 0.65554906 -7.9560919 -3.0456455 0 1133900 -3.0456731 -3.0456731 0.013634337 -0.29899018 0.07555746 0.26433573 -3.0456731 0 1134000 -3.0456739 -3.0456739 -0.15127471 -0.13198749 -0.20140746 -0.12042918 -3.0456739 0 1134100 -3.0456739 -3.0456739 -0.0018481422 0.0084573272 0.0215542 -0.035555954 -3.0456739 0 1134200 -3.0456739 -3.0456739 -0.00043000466 -0.024511034 0.015203481 0.008017539 -3.0456739 0 1134300 -3.0456739 -3.0456739 -0.002657641 -0.0021254433 -0.0046130765 -0.0012344032 -3.0456739 0 1134400 -3.0456739 -3.0456739 -0.00036369251 -0.00043287088 -0.00030649064 -0.00035171601 -3.0456739 0 1134500 -3.0456739 -3.0456739 -0.0001902777 -0.00024863454 -0.00011431478 -0.00020788378 -3.0456739 0 1134518 -3.0456739 -3.0456739 -6.8575088e-08 -8.6957729e-07 1.6755325e-06 -1.0116805e-06 -3.0456739 0 Loop time of 14.6542 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 = -3.04564550063 -3.04567394445 -3.04567394445 Force two-norm initial, final = 0.0113359 5.36033e-08 Force max component initial, final = 0.0109164 1.1097e-08 Final line search alpha, max atom move = 0.5 5.5485e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.324 | 14.324 | 14.324 | 0.0 | 97.75 Neigh | 0.005029 | 0.005029 | 0.005029 | 0.0 | 0.03 Comm | 0.088386 | 0.088386 | 0.088386 | 0.0 | 0.60 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.01 Other | | 0.2349 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146798 ave 146798 max 146798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146798 Ave neighs/atom = 1265.5 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 : 1134518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134518 -3.0439912 -3.0439912 6.3416957 -1.4640448 0.87700752 19.612124 -3.0439912 0 1134600 -3.044138 -3.044138 -0.51129627 -0.12461292 -0.83360152 -0.57567438 -3.044138 0 1134700 -3.0441393 -3.0441393 -0.12116492 -0.19525006 -0.043496908 -0.12474781 -3.0441393 0 1134800 -3.0441394 -3.0441394 0.0095756293 -0.010644752 0.083574155 -0.044202515 -3.0441394 0 1134900 -3.0441394 -3.0441394 0.01510347 -0.013225318 0.0056500379 0.052885691 -3.0441394 0 1135000 -3.0441394 -3.0441394 2.3284605e-05 0.0038488318 0.0028763657 -0.0066553437 -3.0441394 0 1135100 -3.0441394 -3.0441394 -0.00019822827 -0.0010710851 -0.0018441335 0.0023205338 -3.0441394 0 1135200 -3.0441394 -3.0441394 0.00013726021 0.00034531802 0.00015603061 -8.9567995e-05 -3.0441394 0 1135227 -3.0441394 -3.0441394 5.1728705e-06 3.1175999e-06 8.47468e-06 3.9263317e-06 -3.0441394 0 Loop time of 14.6419 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 = -3.04399120992 -3.04413938808 -3.04413938808 Force two-norm initial, final = 0.0279163 3.79696e-08 Force max component initial, final = 0.026904 1.163e-08 Final line search alpha, max atom move = 0.5 5.81502e-09 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.302 | 14.302 | 14.302 | 0.0 | 97.68 Neigh | 0.015286 | 0.015286 | 0.015286 | 0.0 | 0.10 Comm | 0.090355 | 0.090355 | 0.090355 | 0.0 | 0.62 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.01 Other | | 0.2333 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146762 ave 146762 max 146762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146762 Ave neighs/atom = 1265.19 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 : 1135227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135227 -3.0427288 -3.0427288 5.3921705 -1.3979153 0.77418801 16.800239 -3.0427288 0 1135300 -3.0428367 -3.0428367 0.6434405 0.40699478 0.91295297 0.61037376 -3.0428367 0 1135400 -3.0428382 -3.0428382 0.022483216 0.018330493 0.024407769 0.024711387 -3.0428382 0 1135500 -3.0428383 -3.0428383 0.0025612565 0.0024606527 0.0019888691 0.0032342477 -3.0428383 0 1135581 -3.0428383 -3.0428383 3.8839325e-05 -7.6684272e-05 4.5685752e-05 0.00014751649 -3.0428383 0 Loop time of 7.22624 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 = -3.04272879719 -3.04283827667 -3.04283827667 Force two-norm initial, final = 0.0239257 2.60979e-07 Force max component initial, final = 0.0230566 2.02449e-07 Final line search alpha, max atom move = 0.5 1.01224e-07 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0517 | 7.0517 | 7.0517 | 0.0 | 97.58 Neigh | 0.013714 | 0.013714 | 0.013714 | 0.0 | 0.19 Comm | 0.04494 | 0.04494 | 0.04494 | 0.0 | 0.62 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.01 Other | | 0.1152 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146614 ave 146614 max 146614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146614 Ave neighs/atom = 1263.91 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 : 1135581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135581 -3.0417042 -3.0417042 4.3897033 -1.244773 0.64012898 13.773754 -3.0417042 0 1135600 -3.0417693 -3.0417693 -0.27244879 -0.18347543 -0.31960676 -0.31426419 -3.0417693 0 1135700 -3.0417786 -3.0417786 -0.012882836 0.0098611913 -0.024640389 -0.023869309 -3.0417786 0 1135800 -3.0417786 -3.0417786 0.036879814 0.10104539 -0.065739271 0.07533332 -3.0417786 0 1135900 -3.0417786 -3.0417786 -0.0019027062 -0.0038923428 0.0014281905 -0.0032439664 -3.0417786 0 1136000 -3.0417786 -3.0417786 0.00064559165 0.001772225 0.0010326851 -0.00086813513 -3.0417786 0 1136100 -3.0417786 -3.0417786 0.0001957015 0.0002769143 0.00040077542 -9.0585216e-05 -3.0417786 0 1136200 -3.0417786 -3.0417786 0.00011296213 0.00019342641 0.00013541483 1.0045157e-05 -3.0417786 0 1136300 -3.0417786 -3.0417786 2.4406431e-05 1.4019722e-06 5.2491916e-05 1.9325406e-05 -3.0417786 0 1136400 -3.0417786 -3.0417786 2.2132016e-06 4.9452891e-06 3.4621482e-07 1.348101e-06 -3.0417786 0 1136497 -3.0417786 -3.0417786 -1.3684235e-07 -2.0095756e-07 -7.0934897e-08 -1.3863461e-07 -3.0417786 0 Loop time of 18.8265 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 = -3.04170416933 -3.04177864782 -3.04177864782 Force two-norm initial, final = 0.0196251 5.50301e-10 Force max component initial, final = 0.0189102 2.75996e-10 Final line search alpha, max atom move = 1 2.75996e-10 Iterations, force evaluations = 916 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.395 | 18.395 | 18.395 | 0.0 | 97.71 Neigh | 0.01366 | 0.01366 | 0.01366 | 0.0 | 0.07 Comm | 0.11564 | 0.11564 | 0.11564 | 0.0 | 0.61 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.01 Other | | 0.3007 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146542 ave 146542 max 146542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146542 Ave neighs/atom = 1263.29 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 : 1136497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136497 -3.0409132 -3.0409132 3.364005 -1.0336964 0.47973098 10.64598 -3.0409132 0 1136500 -3.0409189 -3.0409189 4.2785686 1.883155 1.087682 9.8648688 -3.0409189 0 1136600 -3.0409587 -3.0409587 -0.007773662 0.0012333295 -0.023591541 -0.00096277434 -3.0409587 0 1136700 -3.0409588 -3.0409588 -7.7164294e-06 -0.0013206712 0.0019824607 -0.00068493878 -3.0409588 0 1136800 -3.0409588 -3.0409588 2.7935007e-05 0.00011453655 2.5031023e-05 -5.5762552e-05 -3.0409588 0 1136886 -3.0409588 -3.0409588 -1.6018069e-05 -7.6518906e-05 1.2847132e-05 1.5617565e-05 -3.0409588 0 Loop time of 7.96156 on 1 procs for 389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04091315036 -3.04095877833 -3.04095877833 Force two-norm initial, final = 0.0151812 1.11359e-07 Force max component initial, final = 0.0146207 1.05116e-07 Final line search alpha, max atom move = 1 1.05116e-07 Iterations, force evaluations = 389 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7748 | 7.7748 | 7.7748 | 0.0 | 97.65 Neigh | 0.010087 | 0.010087 | 0.010087 | 0.0 | 0.13 Comm | 0.049153 | 0.049153 | 0.049153 | 0.0 | 0.62 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.01 Other | | 0.1267 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146508 ave 146508 max 146508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146508 Ave neighs/atom = 1263 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 : 1136886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136886 -3.0403493 -3.0403493 2.4044054 -0.7550109 0.35701843 7.6112087 -3.0403493 0 1136900 -3.0403686 -3.0403686 0.21904777 -0.44878965 -0.22548532 1.3314183 -3.0403686 0 1137000 -3.0403729 -3.0403729 0.066189025 0.46619089 -0.10670428 -0.16091953 -3.0403729 0 1137100 -3.0403733 -3.0403733 0.016209228 -0.039627426 0.071633547 0.016621562 -3.0403733 0 1137200 -3.0403734 -3.0403734 0.014615872 0.037702917 -0.0031492796 0.0092939789 -3.0403734 0 1137300 -3.0403734 -3.0403734 0.026134494 0.030134802 0.016297424 0.031971255 -3.0403734 0 1137400 -3.0403734 -3.0403734 0.0043103653 0.00069700003 0.0021561261 0.01007797 -3.0403734 0 1137500 -3.0403734 -3.0403734 0.00024966282 -0.003094356 0.00091661017 0.0029267343 -3.0403734 0 1137600 -3.0403734 -3.0403734 -0.00014504177 -0.0001244155 -0.00011943964 -0.00019127015 -3.0403734 0 1137700 -3.0403734 -3.0403734 -0.0008270918 2.5402294e-05 -0.001228856 -0.0012778217 -3.0403734 0 1137800 -3.0403734 -3.0403734 -1.0841267e-05 2.9007163e-05 -7.3407615e-06 -5.4190201e-05 -3.0403734 0 1137900 -3.0403734 -3.0403734 2.9657799e-06 -5.3852587e-07 1.4282228e-05 -4.8463623e-06 -3.0403734 0 1137946 -3.0403734 -3.0403734 -1.2595316e-06 1.5694654e-06 -3.7565215e-06 -1.5915389e-06 -3.0403734 0 Loop time of 21.8975 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 = -3.0403493444 -3.0403734036 -3.0403734036 Force two-norm initial, final = 0.0108609 8.06406e-09 Force max component initial, final = 0.0104555 5.16117e-09 Final line search alpha, max atom move = 0.5 2.58058e-09 Iterations, force evaluations = 1060 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.401 | 21.401 | 21.401 | 0.0 | 97.73 Neigh | 0.0099537 | 0.0099537 | 0.0099537 | 0.0 | 0.05 Comm | 0.13402 | 0.13402 | 0.13402 | 0.0 | 0.61 Output | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.00 Modify | 0.0018733 | 0.0018733 | 0.0018733 | 0.0 | 0.01 Other | | 0.3503 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146461 ave 146461 max 146461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146461 Ave neighs/atom = 1262.59 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 : 1137946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137946 -3.0400074 -3.0400074 1.4530821 -0.46555382 0.20694563 4.6178545 -3.0400074 0 1138000 -3.0400169 -3.0400169 0.075104402 0.14096593 0.052277725 0.032069553 -3.0400169 0 1138100 -3.040017 -3.040017 0.024307943 0.00044989464 0.03444303 0.038030904 -3.040017 0 1138200 -3.040017 -3.040017 -0.021749984 -0.036511435 0.0041743313 -0.032912849 -3.040017 0 1138300 -3.0400171 -3.0400171 -0.0055208511 -0.0068350758 -0.0034538813 -0.0062735963 -3.0400171 0 1138400 -3.0400171 -3.0400171 0.00017377432 -0.0010074957 0.0015344478 -5.6291853e-06 -3.0400171 0 1138500 -3.0400171 -3.0400171 -0.00034667508 0.00052966276 -0.001107617 -0.00046207104 -3.0400171 0 1138600 -3.0400171 -3.0400171 6.3099945e-05 2.949223e-05 9.86238e-05 6.1183805e-05 -3.0400171 0 1138658 -3.0400171 -3.0400171 -6.3937707e-11 8.1582897e-08 -6.0138841e-08 -2.1635869e-08 -3.0400171 0 Loop time of 14.7014 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 = -3.0400074289 -3.04001705987 -3.04001705987 Force two-norm initial, final = 0.00660413 4.20918e-09 Force max component initial, final = 0.00634469 9.75223e-10 Final line search alpha, max atom move = 0.5 4.87612e-10 Iterations, force evaluations = 712 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.375 | 14.375 | 14.375 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088484 | 0.088484 | 0.088484 | 0.0 | 0.60 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.01 Other | | 0.236 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146613 ave 146613 max 146613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146613 Ave neighs/atom = 1263.91 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 : 1138658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138658 -3.0398836 -3.0398836 0.53746784 -0.16771029 0.083757701 1.6963561 -3.0398836 0 1138700 -3.0398856 -3.0398856 0.034171722 0.057018479 0.17803994 -0.13254326 -3.0398856 0 1138800 -3.0398858 -3.0398858 0.08218213 0.12855769 0.062577807 0.055410892 -3.0398858 0 1138900 -3.0398858 -3.0398858 0.0032714524 -0.018707383 0.0047905979 0.023731142 -3.0398858 0 1139000 -3.0398858 -3.0398858 -0.0089867962 -0.0090064998 -0.017485862 -0.00046802677 -3.0398858 0 1139100 -3.0398858 -3.0398858 2.731624e-05 -2.0417752e-05 0.00010822701 -5.860539e-06 -3.0398858 0 1139200 -3.0398858 -3.0398858 1.2490486e-05 2.7666555e-05 -2.7387453e-05 3.7192355e-05 -3.0398858 0 1139300 -3.0398858 -3.0398858 -1.6294459e-06 -2.863231e-07 -2.8729892e-06 -1.7290254e-06 -3.0398858 0 1139400 -3.0398858 -3.0398858 1.4661744e-07 2.8446729e-07 -4.2280487e-08 1.9766551e-07 -3.0398858 0 1139436 -3.0398858 -3.0398858 -5.7629978e-09 4.5171728e-09 -8.0441894e-09 -1.3761977e-08 -3.0398858 0 Loop time of 16.1471 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03988359091 -3.03988582643 -3.03988582643 Force two-norm initial, final = 0.00248052 3.36041e-11 Force max component initial, final = 0.00233097 1.89104e-11 Final line search alpha, max atom move = 1 1.89104e-11 Iterations, force evaluations = 778 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.789 | 15.789 | 15.789 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098632 | 0.098632 | 0.098632 | 0.0 | 0.61 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.01 Other | | 0.2582 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146538 ave 146538 max 146538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146538 Ave neighs/atom = 1263.26 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 : 1139436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139436 -3.0399764 -3.0399764 -0.37227376 0.12000478 -0.071093167 -1.1657329 -3.0399764 0 1139500 -3.0399778 -3.0399778 0.046533363 0.18689282 -0.078297531 0.0310048 -3.0399778 0 1139600 -3.0399779 -3.0399779 -0.021553129 0.013963301 0.0062714825 -0.084894171 -3.0399779 0 1139700 -3.039978 -3.039978 0.031671849 0.020373368 0.084317822 -0.0096756416 -3.039978 0 1139800 -3.039978 -3.039978 -0.0062656147 0.0006457755 -0.019872377 0.0004297572 -3.039978 0 1139900 -3.039978 -3.039978 -0.0092066035 -1.4586159e-05 -0.021380663 -0.006224561 -3.039978 0 1140000 -3.039978 -3.039978 -8.7628896e-07 -8.3950549e-07 -1.9052542e-06 1.1589281e-07 -3.039978 0 1140100 -3.039978 -3.039978 4.7214486e-07 1.3550165e-06 -3.9197524e-07 4.533933e-07 -3.039978 0 1140142 -3.039978 -3.039978 1.2356018e-12 -1.1875617e-08 8.3525354e-09 3.5267888e-09 -3.039978 0 Loop time of 14.646 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 = -3.03997638231 -3.03997799641 -3.03997799641 Force two-norm initial, final = 0.00174768 2.34957e-10 Force max component initial, final = 0.0016019 5.82496e-11 Final line search alpha, max atom move = 0.5 2.91248e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.321 | 14.321 | 14.321 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089313 | 0.089313 | 0.089313 | 0.0 | 0.61 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.01 Other | | 0.2338 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146545 ave 146545 max 146545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146545 Ave neighs/atom = 1263.32 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 : 1140142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140142 -3.0402872 -3.0402872 -1.2229831 0.41785846 -0.17637961 -3.9104283 -3.0402872 0 1140200 -3.0402946 -3.0402946 -0.17600201 -0.40115576 -0.37599709 0.24914682 -3.0402946 0 1140300 -3.0402948 -3.0402948 -0.031852273 -0.080304681 -0.064290465 0.049038327 -3.0402948 0 1140400 -3.0402948 -3.0402948 -0.0038582102 -0.011766379 -0.005472669 0.0056644176 -3.0402948 0 1140500 -3.0402948 -3.0402948 0.0010067955 0.0011287861 0.00028507934 0.0016065212 -3.0402948 0 1140600 -3.0402948 -3.0402948 9.6491546e-06 -8.3009065e-05 2.4774895e-05 8.7181634e-05 -3.0402948 0 1140700 -3.0402948 -3.0402948 -1.2786994e-05 -6.9134825e-05 -9.5892073e-06 4.0363052e-05 -3.0402948 0 1140800 -3.0402948 -3.0402948 -3.6055132e-05 -3.2325997e-05 -5.1293607e-05 -2.4545792e-05 -3.0402948 0 1140848 -3.0402948 -3.0402948 -2.2317516e-10 -5.0604728e-09 8.9678578e-09 -4.5769105e-09 -3.0402948 0 Loop time of 14.6869 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 = -3.04028723196 -3.04029479586 -3.04029479586 Force two-norm initial, final = 0.00559972 1.75445e-09 Force max component initial, final = 0.00537339 4.49523e-10 Final line search alpha, max atom move = 0.5 2.24761e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.361 | 14.361 | 14.361 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090033 | 0.090033 | 0.090033 | 0.0 | 0.61 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.01 Other | | 0.2342 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146576 ave 146576 max 146576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146576 Ave neighs/atom = 1263.59 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 : 1140848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140848 -3.0408196 -3.0408196 -2.0806693 0.65805483 -0.30803142 -6.5920312 -3.0408196 0 1140900 -3.0408382 -3.0408382 0.0095616959 -0.19054612 -0.02574833 0.24497954 -3.0408382 0 1141000 -3.0408394 -3.0408394 -0.060641502 0.010870271 -0.027714838 -0.16507994 -3.0408394 0 1141100 -3.0408395 -3.0408395 0.036140717 0.030897809 0.024230833 0.05329351 -3.0408395 0 1141200 -3.0408395 -3.0408395 0.00088243156 -0.0076529285 -0.00023194392 0.010532167 -3.0408395 0 1141300 -3.0408396 -3.0408396 -0.00068567674 -0.0015154866 -0.0034598196 0.002918276 -3.0408396 0 1141400 -3.0408396 -3.0408396 2.6469015e-06 5.4253029e-06 6.4041221e-06 -3.8887205e-06 -3.0408396 0 1141500 -3.0408396 -3.0408396 -6.3909146e-09 -8.4213527e-07 -5.0140931e-07 1.3243718e-06 -3.0408396 0 1141564 -3.0408396 -3.0408396 -7.8313806e-09 -3.0804451e-09 3.6265874e-09 -2.4040284e-08 -3.0408396 0 Loop time of 14.7513 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 = -3.04081956056 -3.04083955296 -3.04083955296 Force two-norm initial, final = 0.00940743 3.90505e-11 Force max component initial, final = 0.00905733 3.30309e-11 Final line search alpha, max atom move = 0.5 1.65154e-11 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.417 | 14.417 | 14.417 | 0.0 | 97.73 Neigh | 0.0059609 | 0.0059609 | 0.0059609 | 0.0 | 0.04 Comm | 0.091477 | 0.091477 | 0.091477 | 0.0 | 0.62 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.01 Other | | 0.2355 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146616 ave 146616 max 146616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146616 Ave neighs/atom = 1263.93 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141564 -3.041579 -3.041579 -2.9072084 0.89277969 -0.41936307 -9.1950417 -3.041579 0 1141600 -3.0416146 -3.0416146 0.050601878 0.47968348 -0.14251859 -0.18535925 -3.0416146 0 1141700 -3.0416175 -3.0416175 -0.070554518 0.2336939 -0.2172411 -0.22811636 -3.0416175 0 1141800 -3.0416177 -3.0416177 -0.0019905707 0.0097742159 -0.016476594 0.00073066568 -3.0416177 0 1141900 -3.0416177 -3.0416177 0.02071206 0.013220916 0.023093607 0.025821658 -3.0416177 0 1142000 -3.0416177 -3.0416177 0.00066362102 -0.00067514878 0.00086767773 0.0017983341 -3.0416177 0 1142100 -3.0416177 -3.0416177 -0.00051705674 0.0014299132 -0.00079802316 -0.0021830603 -3.0416177 0 1142200 -3.0416177 -3.0416177 8.1141318e-05 -0.00013513421 0.0001093217 0.00026923647 -3.0416177 0 1142285 -3.0416177 -3.0416177 2.6429102e-07 2.0364047e-06 -1.2586334e-06 1.5101711e-08 -3.0416177 0 Loop time of 14.9948 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 = -3.04157899349 -3.04161767509 -3.04161767509 Force two-norm initial, final = 0.01311 6.17957e-09 Force max component initial, final = 0.0126317 2.79677e-09 Final line search alpha, max atom move = 0.5 1.39839e-09 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.657 | 14.657 | 14.657 | 0.0 | 97.75 Neigh | 0.0050108 | 0.0050108 | 0.0050108 | 0.0 | 0.03 Comm | 0.092324 | 0.092324 | 0.092324 | 0.0 | 0.62 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.01 Other | | 0.239 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146798 ave 146798 max 146798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146798 Ave neighs/atom = 1265.5 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 : 1142285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142285 -3.0425713 -3.0425713 -3.7421321 1.0527698 -0.54868698 -11.730479 -3.0425713 0 1142300 -3.0426266 -3.0426266 0.90690945 0.23726609 0.33483848 2.1486238 -3.0426266 0 1142400 -3.0426346 -3.0426346 -0.11344883 -0.3885791 0.18995365 -0.14172105 -3.0426346 0 1142500 -3.0426347 -3.0426347 -0.0069744109 -0.078502575 0.043679762 0.01389958 -3.0426347 0 1142600 -3.0426348 -3.0426348 0.0050156535 0.026831175 -0.0096846075 -0.0020996074 -3.0426348 0 1142700 -3.0426348 -3.0426348 0.0048111899 0.0033089521 0.0078039743 0.0033206432 -3.0426348 0 1142725 -3.0426348 -3.0426348 3.3519998e-05 0.00020791377 -2.8521906e-05 -7.8831873e-05 -3.0426348 0 Loop time of 9.26837 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04257131568 -3.04263475856 -3.04263475856 Force two-norm initial, final = 0.0167103 5.3211e-07 Force max component initial, final = 0.0161109 2.85455e-07 Final line search alpha, max atom move = 0.5 1.42728e-07 Iterations, force evaluations = 440 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0571 | 9.0571 | 9.0571 | 0.0 | 97.72 Neigh | 0.0057611 | 0.0057611 | 0.0057611 | 0.0 | 0.06 Comm | 0.056684 | 0.056684 | 0.056684 | 0.0 | 0.61 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.01 Other | | 0.1478 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146847 ave 146847 max 146847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146847 Ave neighs/atom = 1265.92 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142725 -3.0438002 -3.0438002 -4.5338651 1.161188 -0.6439542 -14.118829 -3.0438002 0 1142800 -3.0438933 -3.0438933 -0.0032904933 -0.033599899 0.043888407 -0.020159988 -3.0438933 0 1142900 -3.0438935 -3.0438935 -0.02393122 0.014329847 -0.0055109072 -0.080612601 -3.0438935 0 1143000 -3.0438935 -3.0438935 -0.00017553322 -0.0001760081 0.0010846033 -0.0014351949 -3.0438935 0 1143100 -3.0438935 -3.0438935 -4.9898619e-05 0.0003170023 -3.2080854e-05 -0.0004346173 -3.0438935 0 1143146 -3.0438935 -3.0438935 6.0899774e-05 5.5241578e-05 -2.5667129e-05 0.00015312487 -3.0438935 0 Loop time of 8.86193 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04380017796 -3.04389349624 -3.04389349624 Force two-norm initial, final = 0.0200987 2.34006e-07 Force max component initial, final = 0.0193852 2.10242e-07 Final line search alpha, max atom move = 1 2.10242e-07 Iterations, force evaluations = 421 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6623 | 8.6623 | 8.6623 | 0.0 | 97.75 Neigh | 0.0055912 | 0.0055912 | 0.0055912 | 0.0 | 0.06 Comm | 0.053046 | 0.053046 | 0.053046 | 0.0 | 0.60 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.01 Other | | 0.14 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146943 ave 146943 max 146943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146943 Ave neighs/atom = 1266.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143146 -3.0452618 -3.0452618 -5.2627254 1.2002364 -0.73201885 -16.256394 -3.0452618 0 1143200 -3.0453826 -3.0453826 -0.26499859 0.24122571 -0.17793048 -0.858291 -3.0453826 0 1143300 -3.0453877 -3.0453877 0.13468891 0.47380886 0.23362008 -0.30336221 -3.0453877 0 1143400 -3.045388 -3.045388 0.06581448 0.069151652 0.040494454 0.087797333 -3.045388 0 1143500 -3.045388 -3.045388 -0.0034924324 -0.0073757128 0.00011526092 -0.0032168453 -3.045388 0 1143600 -3.045388 -3.045388 0.0067946635 0.0093164487 0.0011354874 0.0099320543 -3.045388 0 1143700 -3.045388 -3.045388 -1.4440432e-05 -6.0105031e-05 3.4726619e-05 -1.7942883e-05 -3.045388 0 1143800 -3.045388 -3.045388 -5.6467926e-07 1.4678799e-06 2.1922135e-07 -3.381139e-06 -3.045388 0 1143862 -3.045388 -3.045388 1.8386454e-08 2.858125e-09 8.6136624e-09 4.3687576e-08 -3.045388 0 Loop time of 14.9453 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 = -3.04526184052 -3.04538802595 -3.04538802595 Force two-norm initial, final = 0.0231306 6.95229e-11 Force max component initial, final = 0.0223118 5.9962e-11 Final line search alpha, max atom move = 0.5 2.9981e-11 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.602 | 14.602 | 14.602 | 0.0 | 97.70 Neigh | 0.010057 | 0.010057 | 0.010057 | 0.0 | 0.07 Comm | 0.092713 | 0.092713 | 0.092713 | 0.0 | 0.62 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.01 Other | | 0.2388 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147022 ave 147022 max 147022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147022 Ave neighs/atom = 1267.43 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 : 1143862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143862 -3.0469369 -3.0469369 -5.9070941 1.1092792 -0.77758734 -18.052974 -3.0469369 0 1143900 -3.0470808 -3.0470808 -0.80993624 -0.56430632 -1.1975953 -0.66790709 -3.0470808 0 1144000 -3.0470946 -3.0470946 -0.13496551 -0.16743443 -0.00060094362 -0.23686115 -3.0470946 0 1144100 -3.0470949 -3.0470949 -0.025604094 0.01488283 -0.027131729 -0.064563383 -3.0470949 0 1144200 -3.047095 -3.047095 -0.036619626 -0.045827008 -0.016329134 -0.047702735 -3.047095 0 1144300 -3.047095 -3.047095 0.00025939061 -0.00093444591 -0.0026595731 0.0043721908 -3.047095 0 1144400 -3.047095 -3.047095 0.00010036682 -0.00018041421 -0.00049543686 0.00097695151 -3.047095 0 1144500 -3.047095 -3.047095 9.2187672e-06 -1.0012601e-05 -8.859445e-06 4.6528348e-05 -3.047095 0 1144522 -3.047095 -3.047095 7.889733e-06 -3.4995604e-06 4.1200657e-06 2.3048694e-05 -3.047095 0 Loop time of 13.7274 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04693685502 -3.04709504119 -3.04709504119 Force two-norm initial, final = 0.0256664 3.7853e-08 Force max component initial, final = 0.0247671 3.16218e-08 Final line search alpha, max atom move = 1 3.16218e-08 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.409 | 13.409 | 13.409 | 0.0 | 97.68 Neigh | 0.011687 | 0.011687 | 0.011687 | 0.0 | 0.09 Comm | 0.085991 | 0.085991 | 0.085991 | 0.0 | 0.63 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.01 Other | | 0.2195 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146987 ave 146987 max 146987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146987 Ave neighs/atom = 1267.13 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 : 1144522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144522 -3.0487772 -3.0487772 -6.344019 0.89889297 -0.77402707 -19.156923 -3.0487772 0 1144600 -3.0489537 -3.0489537 0.31500334 1.1288127 0.017268769 -0.20107143 -3.0489537 0 1144700 -3.0489585 -3.0489585 -0.20678166 -0.05235639 -0.3140025 -0.25398608 -3.0489585 0 1144800 -3.0489587 -3.0489587 0.015663433 -0.029326964 0.0058995921 0.070417671 -3.0489587 0 1144900 -3.0489587 -3.0489587 -0.012727685 -0.013265338 -0.012816116 -0.012101601 -3.0489587 0 1145000 -3.0489587 -3.0489587 0.0073492286 -0.0065350517 0.021621842 0.0069608958 -3.0489587 0 1145100 -3.0489587 -3.0489587 -0.0004695848 0.00023306525 -0.00015847899 -0.0014833407 -3.0489587 0 1145200 -3.0489587 -3.0489587 0.00015526119 -8.6772685e-06 0.00026600878 0.00020845205 -3.0489587 0 1145228 -3.0489587 -3.0489587 -3.6163932e-08 -2.5388816e-07 1.3331752e-07 1.2078847e-08 -3.0489587 0 Loop time of 14.5925 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 = -3.04877715878 -3.04895870256 -3.04895870256 Force two-norm initial, final = 0.0272206 3.00684e-08 Force max component initial, final = 0.0262694 5.65015e-09 Final line search alpha, max atom move = 0.5 2.82508e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.251 | 14.251 | 14.251 | 0.0 | 97.66 Neigh | 0.014686 | 0.014686 | 0.014686 | 0.0 | 0.10 Comm | 0.091319 | 0.091319 | 0.091319 | 0.0 | 0.63 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.01 Other | | 0.2338 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147079 ave 147079 max 147079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147079 Ave neighs/atom = 1267.92 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 : 1145228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145228 -3.0506853 -3.0506853 -6.4178315 0.57493138 -0.64816456 -19.180261 -3.0506853 0 1145300 -3.0508694 -3.0508694 -0.090503591 -0.45914441 0.14520584 0.042427796 -3.0508694 0 1145400 -3.0508705 -3.0508705 -0.0064715271 -0.031836757 0.017314209 -0.0048920333 -3.0508705 0 1145500 -3.0508705 -3.0508705 4.4003879e-05 0.0025492669 -0.0023503762 -6.6879093e-05 -3.0508705 0 1145584 -3.0508705 -3.0508705 -6.2679815e-07 5.8828946e-06 -2.49045e-06 -5.272839e-06 -3.0508705 0 Loop time of 7.44627 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05068525865 -3.05087054003 -3.05087054003 Force two-norm initial, final = 0.0272424 4.13345e-07 Force max component initial, final = 0.0262886 8.91691e-08 Final line search alpha, max atom move = 0.5 4.45846e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2539 | 7.2539 | 7.2539 | 0.0 | 97.42 Neigh | 0.026452 | 0.026452 | 0.026452 | 0.0 | 0.36 Comm | 0.046974 | 0.046974 | 0.046974 | 0.0 | 0.63 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.00 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.01 Other | | 0.1182 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147163 ave 147163 max 147163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147163 Ave neighs/atom = 1268.65 Neighbor list builds = 11 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145584 -3.0524937 -3.0524937 -5.9640594 0.075388432 -0.37673229 -17.590834 -3.0524937 0 1145600 -3.0526281 -3.0526281 -1.3987268 1.3936915 -3.4547284 -2.1351436 -3.0526281 0 1145700 -3.0526521 -3.0526521 0.050080572 0.16653175 0.12526409 -0.14155412 -3.0526521 0 1145800 -3.0526522 -3.0526522 0.056738378 0.050764066 0.037590616 0.081860451 -3.0526522 0 1145900 -3.0526523 -3.0526523 -0.0044776902 -0.0036988722 -0.0027376573 -0.0069965412 -3.0526523 0 1146000 -3.0526523 -3.0526523 0.0001252203 0.00017422996 0.00028081265 -7.9381696e-05 -3.0526523 0 1146100 -3.0526523 -3.0526523 -4.4464633e-06 5.7894823e-06 -1.6898189e-05 -2.2306829e-06 -3.0526523 0 1146200 -3.0526523 -3.0526523 4.8275436e-06 4.9227883e-06 1.0430587e-05 -8.707444e-07 -3.0526523 0 1146274 -3.0526523 -3.0526523 4.6755983e-08 -1.7189217e-08 1.3634236e-08 1.4382293e-07 -3.0526523 0 Loop time of 14.3034 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 = -3.05249374398 -3.05265226829 -3.05265226829 Force two-norm initial, final = 0.0249839 2.20329e-10 Force max component initial, final = 0.0240985 1.97045e-10 Final line search alpha, max atom move = 1 1.97045e-10 Iterations, force evaluations = 690 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.968 | 13.968 | 13.968 | 0.0 | 97.66 Neigh | 0.015322 | 0.015322 | 0.015322 | 0.0 | 0.11 Comm | 0.089063 | 0.089063 | 0.089063 | 0.0 | 0.62 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.01 Other | | 0.2291 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147222 ave 147222 max 147222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147222 Ave neighs/atom = 1269.16 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 : 1146274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146274 -3.0539616 -3.0539616 -4.7947973 -0.5782736 0.10339331 -13.909512 -3.0539616 0 1146300 -3.0540559 -3.0540559 -3.2273736 -2.6480817 -3.4432483 -3.5907908 -3.0540559 0 1146400 -3.0540634 -3.0540634 0.022794386 0.0069331177 0.021437044 0.040012996 -3.0540634 0 1146500 -3.0540635 -3.0540635 -0.001004484 -0.0086298752 0.0030838155 0.0025326078 -3.0540635 0 1146600 -3.0540635 -3.0540635 -0.00043159738 -0.00056092681 7.7017504e-05 -0.00081088282 -3.0540635 0 1146700 -3.0540635 -3.0540635 3.4418887e-05 -4.3111897e-05 -7.7051414e-05 0.00022341997 -3.0540635 0 1146800 -3.0540635 -3.0540635 -9.5577087e-07 -3.4573476e-06 -8.0635142e-07 1.3963864e-06 -3.0540635 0 1146900 -3.0540635 -3.0540635 2.6019627e-08 -3.9562419e-09 5.4253448e-08 2.7761674e-08 -3.0540635 0 1146980 -3.0540635 -3.0540635 -1.2311768e-11 2.6326849e-11 -6.5473894e-11 2.2117397e-12 -3.0540635 0 Loop time of 14.7181 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 = -3.05396160827 -3.05406352788 -3.05406352788 Force two-norm initial, final = 0.0197951 4.99861e-13 Force max component initial, final = 0.0190472 1.18806e-13 Final line search alpha, max atom move = 0.5 5.94032e-14 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.39 | 14.39 | 14.39 | 0.0 | 97.77 Neigh | 0.0049052 | 0.0049052 | 0.0049052 | 0.0 | 0.03 Comm | 0.089447 | 0.089447 | 0.089447 | 0.0 | 0.61 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.01 Other | | 0.2326 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147322 ave 147322 max 147322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147322 Ave neighs/atom = 1270.02 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146980 -3.0548225 -3.0548225 -2.7705358 -1.2233614 0.80674254 -7.8949885 -3.0548225 0 1147000 -3.0548577 -3.0548577 0.32629655 0.95131778 -1.2303437 1.2579156 -3.0548577 0 1147100 -3.0548617 -3.0548617 0.017179076 -0.053636583 0.019488665 0.085685146 -3.0548617 0 1147200 -3.0548618 -3.0548618 0.0030431972 -0.00086542104 0.0065326224 0.0034623901 -3.0548618 0 1147300 -3.0548619 -3.0548619 0.0016543528 0.0027123684 0.0020212665 0.00022942337 -3.0548619 0 1147400 -3.0548619 -3.0548619 -0.00018839275 -5.8206649e-05 -5.5219639e-05 -0.00045175195 -3.0548619 0 1147500 -3.0548619 -3.0548619 3.3654788e-05 8.961277e-05 7.4814815e-05 -6.3463222e-05 -3.0548619 0 1147600 -3.0548619 -3.0548619 2.9757595e-05 2.2521568e-05 2.6008873e-05 4.0742344e-05 -3.0548619 0 1147684 -3.0548619 -3.0548619 1.4585422e-06 2.9072439e-06 2.6766982e-06 -1.2083155e-06 -3.0548619 0 Loop time of 14.6469 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 = -3.05482247214 -3.05486185017 -3.05486185017 Force two-norm initial, final = 0.0114947 7.44591e-09 Force max component initial, final = 0.0108076 3.97899e-09 Final line search alpha, max atom move = 0.5 1.9895e-09 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.315 | 14.315 | 14.315 | 0.0 | 97.73 Neigh | 0.00492 | 0.00492 | 0.00492 | 0.0 | 0.03 Comm | 0.090733 | 0.090733 | 0.090733 | 0.0 | 0.62 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.01 Other | | 0.2351 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147162 ave 147162 max 147162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147162 Ave neighs/atom = 1268.64 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 : 1147684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147684 -3.0549002 -3.0549002 -0.19647384 -1.8489732 1.5947594 -0.33520766 -3.0549002 0 1147700 -3.0549084 -3.0549084 -0.66479887 -0.85607873 -1.0639775 -0.074340427 -3.0549084 0 1147800 -3.0549098 -3.0549098 0.073331364 -0.078577692 0.16051708 0.1380547 -3.0549098 0 1147900 -3.0549101 -3.0549101 0.23968001 0.27323398 0.19842134 0.24738473 -3.0549101 0 1148000 -3.0549103 -3.0549103 0.0086511534 0.074455154 -0.029268173 -0.019233521 -3.0549103 0 1148100 -3.0549104 -3.0549104 -0.0026118356 -0.0176209 -0.0086416807 0.018427074 -3.0549104 0 1148200 -3.0549104 -3.0549104 -0.0010772635 -0.0010181496 0.00011191668 -0.0023255575 -3.0549104 0 1148300 -3.0549104 -3.0549104 0.00060056145 -0.00028395255 0.00053046957 0.0015551673 -3.0549104 0 1148387 -3.0549104 -3.0549104 -2.1537707e-05 -2.462315e-05 -1.9310463e-05 -2.0679507e-05 -3.0549104 0 Loop time of 14.5016 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.0549002169 -3.05491038263 -3.05491038263 Force two-norm initial, final = 0.0038027 8.89019e-08 Force max component initial, final = 0.00253063 3.37029e-08 Final line search alpha, max atom move = 0.5 1.68514e-08 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.177 | 14.177 | 14.177 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090931 | 0.090931 | 0.090931 | 0.0 | 0.63 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.01 Other | | 0.2319 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147242 ave 147242 max 147242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147242 Ave neighs/atom = 1269.33 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 : 1148387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148387 -3.0542237 -3.0542237 2.4144284 -2.2886799 2.3038885 7.2280766 -3.0542237 0 1148400 -3.0542488 -3.0542488 0.44701546 1.7300419 0.066252802 -0.4552483 -3.0542488 0 1148500 -3.0542539 -3.0542539 -0.11027764 -0.15006673 -0.082387595 -0.098378594 -3.0542539 0 1148600 -3.0542542 -3.0542542 0.006923086 -0.037996311 -0.0051451755 0.063910745 -3.0542542 0 1148700 -3.0542543 -3.0542543 0.0032174153 -0.0047167278 -0.011203863 0.025572837 -3.0542543 0 1148800 -3.0542543 -3.0542543 -0.016913157 -0.012951185 -0.019919996 -0.01786829 -3.0542543 0 1148900 -3.0542543 -3.0542543 7.5378955e-05 6.1185667e-05 1.7402864e-06 0.00016321091 -3.0542543 0 1149000 -3.0542543 -3.0542543 2.7193788e-07 1.1145249e-06 1.3439336e-06 -1.6426449e-06 -3.0542543 0 1149100 -3.0542543 -3.0542543 -9.8346266e-08 -1.389685e-07 -9.8704482e-08 -5.7365819e-08 -3.0542543 0 1149158 -3.0542543 -3.0542543 -6.7746135e-08 -1.4098616e-07 -8.7400719e-08 2.5148474e-08 -3.0542543 0 Loop time of 15.9438 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 = energy tolerance Energy initial, next-to-last, final = -3.05422373158 -3.05425434923 -3.05425434923 Force two-norm initial, final = 0.0112966 2.30238e-10 Force max component initial, final = 0.00989268 1.93015e-10 Final line search alpha, max atom move = 1 1.93015e-10 Iterations, force evaluations = 771 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.586 | 15.586 | 15.586 | 0.0 | 97.75 Neigh | 0.0058467 | 0.0058467 | 0.0058467 | 0.0 | 0.04 Comm | 0.098893 | 0.098893 | 0.098893 | 0.0 | 0.62 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.01 Other | | 0.2516 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149158 -3.0530144 -3.0530144 4.4256407 -2.552616 2.7498986 13.079639 -3.0530144 0 1149200 -3.0530892 -3.0530892 0.17881597 -0.126648 -0.028030398 0.69112631 -3.0530892 0 1149300 -3.053091 -3.053091 -0.072455602 -0.10317168 -0.094720043 -0.019475077 -3.053091 0 1149400 -3.0530911 -3.0530911 -0.038186502 0.029904583 -0.032580624 -0.11188347 -3.0530911 0 1149500 -3.0530911 -3.0530911 0.0058718989 0.01957545 0.0082152527 -0.010175006 -3.0530911 0 1149600 -3.0530911 -3.0530911 -0.0012674677 -0.0034819616 -0.003263771 0.0029433296 -3.0530911 0 1149700 -3.0530911 -3.0530911 2.860258e-05 7.0201603e-05 4.7464385e-05 -3.1858248e-05 -3.0530911 0 1149800 -3.0530911 -3.0530911 -1.3028675e-06 -2.815213e-06 -1.7583501e-06 6.6496054e-07 -3.0530911 0 1149862 -3.0530911 -3.0530911 -1.0507329e-08 -3.4399816e-08 -2.6129239e-08 2.9007068e-08 -3.0530911 0 Loop time of 14.6628 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 = -3.05301443431 -3.05309108224 -3.05309108224 Force two-norm initial, final = 0.0193038 9.91676e-11 Force max component initial, final = 0.017904 4.71083e-11 Final line search alpha, max atom move = 0.5 2.35541e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.322 | 14.322 | 14.322 | 0.0 | 97.68 Neigh | 0.011844 | 0.011844 | 0.011844 | 0.0 | 0.08 Comm | 0.092129 | 0.092129 | 0.092129 | 0.0 | 0.63 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.01 Other | | 0.235 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147246 ave 147246 max 147246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147246 Ave neighs/atom = 1269.36 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 : 1149862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149862 -3.0515548 -3.0515548 5.5396727 -2.6087018 2.854081 16.373639 -3.0515548 0 1149900 -3.0516631 -3.0516631 -0.35248419 -0.082774861 -0.38350942 -0.59116828 -3.0516631 0 1150000 -3.0516672 -3.0516672 0.040085262 0.051248339 0.037951521 0.031055925 -3.0516672 0 1150100 -3.0516672 -3.0516672 0.0010275127 0.0029148355 0.014959435 -0.014791733 -3.0516672 0 1150200 -3.0516672 -3.0516672 -0.00036434093 -0.00037134257 -0.00031764971 -0.00040403052 -3.0516672 0 1150215 -3.0516672 -3.0516672 2.235434e-06 -3.9561409e-06 -2.404302e-06 1.3066745e-05 -3.0516672 0 Loop time of 7.37235 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05155477284 -3.05166718126 -3.05166718126 Force two-norm initial, final = 0.0238528 4.52321e-08 Force max component initial, final = 0.0224189 1.789e-08 Final line search alpha, max atom move = 0.5 8.94498e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1904 | 7.1904 | 7.1904 | 0.0 | 97.53 Neigh | 0.016582 | 0.016582 | 0.016582 | 0.0 | 0.22 Comm | 0.046993 | 0.046993 | 0.046993 | 0.0 | 0.64 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.01 Other | | 0.1176 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 1150215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150215 -3.0500702 -3.0500702 5.8179331 -2.5196276 2.7108584 17.262569 -3.0500702 0 1150300 -3.0501871 -3.0501871 0.27110262 0.042062783 0.043532172 0.7277129 -3.0501871 0 1150400 -3.050191 -3.050191 0.071569915 0.14329069 0.10784521 -0.036426154 -3.050191 0 1150500 -3.0501917 -3.0501917 0.12622111 0.20135757 0.15473652 0.022569238 -3.0501917 0 1150600 -3.050192 -3.050192 -0.013473554 -0.016055937 -0.014729567 -0.0096351585 -3.050192 0 1150700 -3.050192 -3.050192 -0.0014229415 -0.0010443549 -0.00044455443 -0.0027799151 -3.050192 0 1150800 -3.050192 -3.050192 0.00060385664 0.0010278399 0.0011679927 -0.00038426259 -3.050192 0 1150900 -3.050192 -3.050192 1.7262129e-05 -1.5572555e-06 2.4599462e-06 5.0883697e-05 -3.050192 0 1150921 -3.050192 -3.050192 -1.259391e-09 -5.1971286e-07 4.0969368e-07 1.06241e-07 -3.050192 0 Loop time of 14.7931 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 = -3.05007018931 -3.05019202925 -3.05019202925 Force two-norm initial, final = 0.025028 5.00401e-09 Force max component initial, final = 0.023644 1.03201e-09 Final line search alpha, max atom move = 0.5 5.16004e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.454 | 14.454 | 14.454 | 0.0 | 97.71 Neigh | 0.014446 | 0.014446 | 0.014446 | 0.0 | 0.10 Comm | 0.089795 | 0.089795 | 0.089795 | 0.0 | 0.61 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.01 Other | | 0.233 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147114 ave 147114 max 147114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147114 Ave neighs/atom = 1268.22 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 : 1150921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150921 -3.0486988 -3.0486988 5.5150931 -2.2764159 2.4071035 16.414591 -3.0486988 0 1151000 -3.048803 -3.048803 0.93628357 0.47152575 1.2479633 1.0893617 -3.048803 0 1151100 -3.0488072 -3.0488072 0.10968446 0.19003998 0.11681136 0.022202036 -3.0488072 0 1151200 -3.0488078 -3.0488078 0.025328342 0.058120658 0.026051403 -0.0081870364 -3.0488078 0 1151300 -3.048808 -3.048808 -0.0080114247 -0.016832296 0.0060827583 -0.013284737 -3.048808 0 1151400 -3.048808 -3.048808 -0.0020509867 -0.0085849532 -0.0029281786 0.0053601715 -3.048808 0 1151500 -3.048808 -3.048808 0.001952556 0.0040724832 0.0015258268 0.00025935805 -3.048808 0 1151600 -3.048808 -3.048808 -1.0533334e-05 -2.9865822e-06 -7.0908609e-06 -2.1522559e-05 -3.048808 0 1151700 -3.048808 -3.048808 2.9879948e-06 5.5151056e-06 5.0781645e-06 -1.6292858e-06 -3.048808 0 1151800 -3.048808 -3.048808 8.7998562e-07 1.6387284e-06 1.5764715e-06 -5.7524294e-07 -3.048808 0 1151900 -3.048808 -3.048808 5.1328471e-07 8.630363e-07 1.0179923e-06 -3.4117441e-07 -3.048808 0 1151967 -3.048808 -3.048808 -1.2876135e-08 6.5419908e-09 -9.1799849e-10 -4.4252398e-08 -3.048808 0 Loop time of 21.9319 on 1 procs for 1046 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04869882818 -3.04880798605 -3.04880798605 Force two-norm initial, final = 0.0237371 7.15783e-11 Force max component initial, final = 0.0224907 6.06307e-11 Final line search alpha, max atom move = 1 6.06307e-11 Iterations, force evaluations = 1046 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.423 | 21.423 | 21.423 | 0.0 | 97.68 Neigh | 0.016088 | 0.016088 | 0.016088 | 0.0 | 0.07 Comm | 0.13845 | 0.13845 | 0.13845 | 0.0 | 0.63 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.0019143 | 0.0019143 | 0.0019143 | 0.0 | 0.01 Other | | 0.3518 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147002 ave 147002 max 147002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147002 Ave neighs/atom = 1267.26 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 : 1151967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151967 -3.0475133 -3.0475133 4.8225516 -1.9899681 2.0047401 14.452883 -3.0475133 0 1152000 -3.047592 -3.047592 0.018636707 1.2969947 -0.16984596 -1.0712386 -3.047592 0 1152100 -3.0475979 -3.0475979 0.10806426 0.0094848598 0.10714325 0.20756467 -3.0475979 0 1152200 -3.0475982 -3.0475982 -0.0087890431 0.014419917 -0.043319158 0.0025321122 -3.0475982 0 1152300 -3.0475982 -3.0475982 -0.027782691 -0.040975122 -0.021893174 -0.020479778 -3.0475982 0 1152400 -3.0475982 -3.0475982 1.2763669e-05 -0.0044050104 0.0063465268 -0.0019032254 -3.0475982 0 1152500 -3.0475982 -3.0475982 9.5055853e-05 4.1075443e-05 0.0001932777 5.081442e-05 -3.0475982 0 1152600 -3.0475982 -3.0475982 8.7281324e-06 -1.4057461e-05 2.631135e-05 1.3930508e-05 -3.0475982 0 1152670 -3.0475982 -3.0475982 -9.2692858e-08 -1.067011e-07 -7.5845055e-08 -9.5532417e-08 -3.0475982 0 Loop time of 14.648 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04751329796 -3.04759821235 -3.04759821235 Force two-norm initial, final = 0.0208751 4.2055e-10 Force max component initial, final = 0.0198098 1.46306e-10 Final line search alpha, max atom move = 0.5 7.31529e-11 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.306 | 14.306 | 14.306 | 0.0 | 97.66 Neigh | 0.013058 | 0.013058 | 0.013058 | 0.0 | 0.09 Comm | 0.092392 | 0.092392 | 0.092392 | 0.0 | 0.63 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.01 Other | | 0.2352 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146974 ave 146974 max 146974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146974 Ave neighs/atom = 1267.02 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 : 1152670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152670 -3.0465477 -3.0465477 3.9470559 -1.627058 1.5872463 11.880979 -3.0465477 0 1152700 -3.0466032 -3.0466032 -0.012389253 0.11118055 0.06291426 -0.21126257 -3.0466032 0 1152800 -3.0466059 -3.0466059 0.045346198 0.12221449 0.12809365 -0.11426955 -3.0466059 0 1152900 -3.0466059 -3.0466059 0.029439075 0.010322445 0.006550148 0.071444631 -3.0466059 0 1153000 -3.0466059 -3.0466059 -0.0032347306 -0.0037166344 -0.0032995119 -0.0026880454 -3.0466059 0 1153100 -3.0466059 -3.0466059 -0.0016475799 -3.3017013e-06 -0.0017351955 -0.0032042426 -3.0466059 0 1153200 -3.0466059 -3.0466059 -0.00016628869 0.00040755865 -0.00033620263 -0.00057022207 -3.0466059 0 1153300 -3.0466059 -3.0466059 -5.0476803e-08 1.6132798e-05 -3.8115874e-06 -1.2472641e-05 -3.0466059 0 1153376 -3.0466059 -3.0466059 -4.5445154e-10 1.3442047e-09 -3.432308e-09 7.2474869e-10 -3.0466059 0 Loop time of 14.6521 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 = -3.04654769884 -3.04660592808 -3.04660592808 Force two-norm initial, final = 0.0171505 1.99612e-10 Force max component initial, final = 0.0162898 5.15952e-11 Final line search alpha, max atom move = 0.5 2.57976e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.314 | 14.314 | 14.314 | 0.0 | 97.69 Neigh | 0.011004 | 0.011004 | 0.011004 | 0.0 | 0.08 Comm | 0.091646 | 0.091646 | 0.091646 | 0.0 | 0.63 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.01 Other | | 0.234 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147026 ave 147026 max 147026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147026 Ave neighs/atom = 1267.47 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 : 1153376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153376 -3.0458164 -3.0458164 2.9853391 -1.2517287 1.1782947 9.0294514 -3.0458164 0 1153400 -3.045847 -3.045847 -1.3674506 -1.5862893 -1.3182049 -1.1978575 -3.045847 0 1153500 -3.0458504 -3.0458504 -0.48698708 -0.59008433 -0.4074804 -0.46339652 -3.0458504 0 1153600 -3.0458508 -3.0458508 -0.10427859 -0.1091473 -0.11256186 -0.091126618 -3.0458508 0 1153700 -3.0458509 -3.0458509 -0.026186583 -0.011431475 -0.024100909 -0.043027365 -3.0458509 0 1153800 -3.0458509 -3.0458509 -0.00062222976 -0.0010669642 -0.0086993076 0.0078995825 -3.0458509 0 1153900 -3.0458509 -3.0458509 0.00092087535 -0.0020194188 -0.0010455487 0.0058275935 -3.0458509 0 1154000 -3.0458509 -3.0458509 2.0936355e-05 1.0268131e-05 2.4427364e-05 2.8113571e-05 -3.0458509 0 1154082 -3.0458509 -3.0458509 -9.7402501e-11 2.2260063e-09 -1.6791132e-07 1.653931e-07 -3.0458509 0 Loop time of 14.8035 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 = -3.04581638937 -3.04585089404 -3.04585089404 Force two-norm initial, final = 0.0130376 4.18767e-09 Force max component initial, final = 0.0123834 9.04668e-10 Final line search alpha, max atom move = 0.5 4.52334e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.46 | 14.46 | 14.46 | 0.0 | 97.68 Neigh | 0.011312 | 0.011312 | 0.011312 | 0.0 | 0.08 Comm | 0.092781 | 0.092781 | 0.092781 | 0.0 | 0.63 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.01 Other | | 0.2378 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146959 ave 146959 max 146959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146959 Ave neighs/atom = 1266.89 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 : 1154082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154082 -3.0453238 -3.0453238 2.0173288 -0.82900307 0.77964699 6.1013424 -3.0453238 0 1154100 -3.0453384 -3.0453384 0.45238939 0.19952916 0.2638634 0.89377562 -3.0453384 0 1154200 -3.0453401 -3.0453401 -0.26632936 -0.203684 -0.35635154 -0.23895253 -3.0453401 0 1154300 -3.0453403 -3.0453403 0.034326941 0.047861921 0.031804007 0.023314893 -3.0453403 0 1154400 -3.0453403 -3.0453403 -0.016897283 -0.015223126 -0.056897361 0.021428638 -3.0453403 0 1154500 -3.0453403 -3.0453403 -0.0053510584 -0.0030806523 -0.011600178 -0.0013723453 -3.0453403 0 1154600 -3.0453403 -3.0453403 0.00031818665 0.0025538799 -0.0023947562 0.0007954362 -3.0453403 0 1154700 -3.0453403 -3.0453403 0.00026970414 0.0011706164 -0.00061545399 0.00025394997 -3.0453403 0 1154788 -3.0453403 -3.0453403 3.1080986e-06 -2.5093191e-06 7.7888193e-06 4.0447957e-06 -3.0453403 0 Loop time of 14.6213 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 = -3.04532382683 -3.04534032968 -3.04534032968 Force two-norm initial, final = 0.00881286 3.08001e-07 Force max component initial, final = 0.00836939 7.84928e-08 Final line search alpha, max atom move = 0.5 3.92464e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.288 | 14.288 | 14.288 | 0.0 | 97.72 Neigh | 0.005106 | 0.005106 | 0.005106 | 0.0 | 0.03 Comm | 0.092081 | 0.092081 | 0.092081 | 0.0 | 0.63 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.01 Other | | 0.2348 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146963 ave 146963 max 146963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146963 Ave neighs/atom = 1266.92 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154788 -3.0450708 -3.0450708 1.046039 -0.41185615 0.40177 3.1482033 -3.0450708 0 1154800 -3.0450752 -3.0450752 0.30562566 -0.06054732 0.84508555 0.13233874 -3.0450752 0 1154900 -3.045076 -3.045076 0.057460326 0.066981254 0.15855742 -0.053157698 -3.045076 0 1155000 -3.0450761 -3.0450761 0.0040802118 0.011993962 0.0038795243 -0.0036328508 -3.0450761 0 1155100 -3.0450761 -3.0450761 0.00092953206 0.0023889342 -1.9605776e-05 0.00041926777 -3.0450761 0 1155141 -3.0450761 -3.0450761 -2.8867555e-05 9.4669229e-07 -5.9115071e-06 -8.163785e-05 -3.0450761 0 Loop time of 7.30766 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0450707986 -3.04507606495 -3.04507606495 Force two-norm initial, final = 0.00457188 1.88413e-07 Force max component initial, final = 0.0043191 1.12001e-07 Final line search alpha, max atom move = 0.5 5.60004e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1412 | 7.1412 | 7.1412 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046641 | 0.046641 | 0.046641 | 0.0 | 0.64 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.01 Other | | 0.1189 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146962 ave 146962 max 146962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146962 Ave neighs/atom = 1266.91 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 : 1155141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155141 -3.0450573 -3.0450573 0.08421905 -0.019071384 0.030576029 0.24115251 -3.0450573 0 1155200 -3.0450584 -3.0450584 -0.083818309 -0.043546722 -0.13185933 -0.076048878 -3.0450584 0 1155300 -3.0450584 -3.0450584 -0.080123692 -0.076179798 -0.094365909 -0.06982537 -3.0450584 0 1155400 -3.0450585 -3.0450585 -0.028606243 -0.034921949 -0.025459506 -0.025437274 -3.0450585 0 1155500 -3.0450585 -3.0450585 0.0010756613 0.0040957522 -0.0011119866 0.00024321832 -3.0450585 0 1155600 -3.0450585 -3.0450585 0.00094188319 0.0011345654 2.9868774e-05 0.0016612154 -3.0450585 0 1155700 -3.0450585 -3.0450585 3.7639887e-05 3.0775555e-06 5.5693301e-05 5.4148805e-05 -3.0450585 0 1155800 -3.0450585 -3.0450585 1.1320361e-06 1.310901e-06 1.556589e-06 5.2861835e-07 -3.0450585 0 1155847 -3.0450585 -3.0450585 2.0247546e-10 5.7181337e-10 -6.1099917e-10 6.4661218e-10 -3.0450585 0 Loop time of 13.4002 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 = -3.04505732233 -3.04505847009 -3.04505847009 Force two-norm initial, final = 0.000676241 8.8588e-11 Force max component initial, final = 0.000330868 1.66798e-11 Final line search alpha, max atom move = 0.5 8.33989e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.103 | 13.103 | 13.103 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083916 | 0.083916 | 0.083916 | 0.0 | 0.63 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0024924 | 0.0024924 | 0.0024924 | 0.0 | 0.02 Other | | 0.2107 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146897 ave 146897 max 146897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146897 Ave neighs/atom = 1266.35 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 : 1155847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155847 -3.0452832 -3.0452832 -0.85408832 0.37595499 -0.32240447 -2.6158155 -3.0452832 0 1155900 -3.0452872 -3.0452872 -0.041759276 0.0017924085 -0.080309313 -0.046760924 -3.0452872 0 1156000 -3.0452873 -3.0452873 0.040987081 0.036057044 0.081622557 0.0052816403 -3.0452873 0 1156100 -3.0452873 -3.0452873 -0.0021898304 0.00023854652 -0.0036545517 -0.003153486 -3.0452873 0 1156126 -3.0452873 -3.0452873 -4.6614345e-05 0.00016024653 -0.0001385017 -0.00016158787 -3.0452873 0 Loop time of 4.53225 on 1 procs for 279 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04528319414 -3.04528730197 -3.04528730197 Force two-norm initial, final = 0.0038131 4.26488e-07 Force max component initial, final = 0.00358899 2.21705e-07 Final line search alpha, max atom move = 0.5 1.10852e-07 Iterations, force evaluations = 279 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4375 | 4.4375 | 4.4375 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02594 | 0.02594 | 0.02594 | 0.0 | 0.57 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Other | | 0.06847 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146875 ave 146875 max 146875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146875 Ave neighs/atom = 1266.16 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 : 1156126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156126 -3.0457488 -3.0457488 -1.7668576 0.74221088 -0.67193845 -5.3708453 -3.0457488 0 1156200 -3.0457624 -3.0457624 0.066845489 0.0032729822 0.017720069 0.17954341 -3.0457624 0 1156300 -3.0457627 -3.0457627 -0.05409537 -0.061728994 -0.019465608 -0.081091508 -3.0457627 0 1156400 -3.0457627 -3.0457627 -0.0028422752 0.0207222 -0.018066152 -0.011182875 -3.0457627 0 1156500 -3.0457627 -3.0457627 -0.00010674142 -0.0011389697 0.0010892384 -0.00027049296 -3.0457627 0 1156600 -3.0457627 -3.0457627 -1.5147711e-05 0.00011366006 5.0116526e-05 -0.00020921972 -3.0457627 0 1156700 -3.0457627 -3.0457627 -9.9633575e-05 5.0920093e-05 -0.00023979931 -0.00011002151 -3.0457627 0 1156800 -3.0457627 -3.0457627 -3.0611902e-06 -4.5903834e-06 3.3303221e-06 -7.9235094e-06 -3.0457627 0 1156833 -3.0457627 -3.0457627 -3.071651e-08 9.7836337e-08 3.1081796e-08 -2.2106766e-07 -3.0457627 0 Loop time of 11.4861 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 = -3.0457488092 -3.04576267725 -3.04576267725 Force two-norm initial, final = 0.0077571 3.50748e-09 Force max component initial, final = 0.00736852 9.1643e-10 Final line search alpha, max atom move = 0.5 4.58215e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.24 | 11.24 | 11.24 | 0.0 | 97.86 Neigh | 0.004174 | 0.004174 | 0.004174 | 0.0 | 0.04 Comm | 0.06613 | 0.06613 | 0.06613 | 0.0 | 0.58 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.01 Other | | 0.1747 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146970 ave 146970 max 146970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146970 Ave neighs/atom = 1266.98 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 : 1156833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156833 -3.0464534 -3.0464534 -2.6364461 1.090362 -1.0187395 -7.9809609 -3.0464534 0 1156900 -3.046482 -3.046482 0.43243087 0.51194735 0.84012595 -0.054780692 -3.046482 0 1157000 -3.0464831 -3.0464831 -0.041145542 -0.068848561 -0.0647556 0.010167535 -3.0464831 0 1157100 -3.0464832 -3.0464832 0.043005002 0.067741759 0.061150687 0.0001225618 -3.0464832 0 1157200 -3.0464832 -3.0464832 0.0020047271 -0.01598182 -0.026072412 0.048068413 -3.0464832 0 1157300 -3.0464832 -3.0464832 -8.4854446e-05 0.00027351364 0.0006144794 -0.0011425564 -3.0464832 0 1157313 -3.0464832 -3.0464832 -8.937972e-05 -9.7386444e-05 -0.00021454327 4.3790558e-05 -3.0464832 0 Loop time of 8.03345 on 1 procs for 480 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 = -3.04645337968 -3.04648320193 -3.04648320193 Force two-norm initial, final = 0.0115124 4.51018e-07 Force max component initial, final = 0.010948 2.94251e-07 Final line search alpha, max atom move = 0.5 1.47125e-07 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8586 | 7.8586 | 7.8586 | 0.0 | 97.82 Neigh | 0.004729 | 0.004729 | 0.004729 | 0.0 | 0.06 Comm | 0.046569 | 0.046569 | 0.046569 | 0.0 | 0.58 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.01 Other | | 0.1229 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147018 ave 147018 max 147018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147018 Ave neighs/atom = 1267.4 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 : 1157313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157313 -3.0473916 -3.0473916 -3.444777 1.4096694 -1.3517187 -10.392282 -3.0473916 0 1157400 -3.0474415 -3.0474415 -0.93508086 -1.2457608 -1.0682875 -0.49119422 -3.0474415 0 1157500 -3.0474424 -3.0474424 -0.037957567 -0.1101711 0.031478628 -0.035180227 -3.0474424 0 1157600 -3.0474424 -3.0474424 0.0020616249 -0.0028097549 0.0084353328 0.0005592968 -3.0474424 0 1157672 -3.0474424 -3.0474424 -8.9530056e-07 -1.2159015e-05 5.986739e-06 3.4863742e-06 -3.0474424 0 Loop time of 5.88356 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 = -3.0473916304 -3.04744242204 -3.04744242204 Force two-norm initial, final = 0.0149879 3.78684e-07 Force max component initial, final = 0.014253 7.48631e-08 Final line search alpha, max atom move = 0.5 3.74315e-08 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7553 | 5.7553 | 5.7553 | 0.0 | 97.82 Neigh | 0.0041771 | 0.0041771 | 0.0041771 | 0.0 | 0.07 Comm | 0.033709 | 0.033709 | 0.033709 | 0.0 | 0.57 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.01 Other | | 0.08994 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147098 ave 147098 max 147098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147098 Ave neighs/atom = 1268.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157672 -3.0485485 -3.0485485 -4.166485 1.6902277 -1.701832 -12.487851 -3.0485485 0 1157700 -3.0486146 -3.0486146 0.1074051 0.67697212 -0.48229511 0.12753828 -3.0486146 0 1157800 -3.0486216 -3.0486216 -0.18122438 0.26418178 -0.53555621 -0.27229872 -3.0486216 0 1157900 -3.0486228 -3.0486228 -0.12038064 -0.036595079 -0.1211227 -0.20342415 -3.0486228 0 1158000 -3.0486229 -3.0486229 -0.04417794 -0.054894496 -0.014678999 -0.062960325 -3.0486229 0 1158100 -3.048623 -3.048623 -0.0082314166 -0.011676878 -0.016956211 0.0039388384 -3.048623 0 1158200 -3.048623 -3.048623 -0.01394952 -0.022197069 -0.036102841 0.016451351 -3.048623 0 1158300 -3.048623 -3.048623 -0.0012695211 -0.0030477642 -0.0013205499 0.00055975077 -3.048623 0 1158400 -3.048623 -3.048623 0.00059451565 -0.0016327499 -0.0012719033 0.0046882001 -3.048623 0 1158500 -3.048623 -3.048623 -0.0011429519 -0.0014082173 -0.0011045402 -0.00091609836 -3.048623 0 1158600 -3.048623 -3.048623 6.1032382e-06 3.5043843e-05 1.6325015e-05 -3.3059143e-05 -3.048623 0 1158700 -3.048623 -3.048623 2.5573037e-05 1.0001223e-05 2.2153683e-05 4.4564204e-05 -3.048623 0 1158727 -3.048623 -3.048623 -3.658243e-06 -1.0354098e-06 1.7395618e-06 -1.1678881e-05 -3.048623 0 Loop time of 17.3074 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 = -3.04854853061 -3.04862298128 -3.04862298128 Force two-norm initial, final = 0.0180229 1.85523e-08 Force max component initial, final = 0.0171226 1.60138e-08 Final line search alpha, max atom move = 0.5 8.00691e-09 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.934 | 16.934 | 16.934 | 0.0 | 97.84 Neigh | 0.0082202 | 0.0082202 | 0.0082202 | 0.0 | 0.05 Comm | 0.099957 | 0.099957 | 0.099957 | 0.0 | 0.58 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.01 Other | | 0.2639 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 1158727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158727 -3.0498896 -3.0498896 -4.7271342 1.9299892 -1.9927165 -14.118675 -3.0498896 0 1158800 -3.0499849 -3.0499849 0.023057534 -0.14616882 0.08356111 0.13178032 -3.0499849 0 1158900 -3.0499859 -3.0499859 -0.023460319 0.010419471 0.0089167103 -0.089717138 -3.0499859 0 1159000 -3.049986 -3.049986 0.025777634 0.011605387 0.010370541 0.055356975 -3.049986 0 1159100 -3.049986 -3.049986 -0.0011764367 0.004010161 -0.0064424747 -0.0010969963 -3.049986 0 1159200 -3.049986 -3.049986 -2.917592e-05 0.00068257598 4.1780453e-05 -0.0008118842 -3.049986 0 1159300 -3.049986 -3.049986 3.5065831e-05 -0.00015079864 0.0002253805 3.0615632e-05 -3.049986 0 1159398 -3.049986 -3.049986 -6.337585e-06 8.5167548e-07 1.7208277e-05 -3.7072707e-05 -3.049986 0 Loop time of 11.0046 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04988959044 -3.04998603994 -3.04998603994 Force two-norm initial, final = 0.0203918 6.64769e-08 Force max component initial, final = 0.0193527 5.08181e-08 Final line search alpha, max atom move = 1 5.08181e-08 Iterations, force evaluations = 671 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.763 | 10.763 | 10.763 | 0.0 | 97.81 Neigh | 0.008353 | 0.008353 | 0.008353 | 0.0 | 0.08 Comm | 0.063569 | 0.063569 | 0.063569 | 0.0 | 0.58 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.01 Other | | 0.1685 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147134 ave 147134 max 147134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147134 Ave neighs/atom = 1268.4 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 : 1159398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159398 -3.0513461 -3.0513461 -5.0193488 2.1176626 -2.2640232 -14.911686 -3.0513461 0 1159400 -3.0513521 -3.0513521 -1.9775743 -3.1505573 -2.6817906 -0.10037511 -3.0513521 0 1159500 -3.0514534 -3.0514534 -0.5002745 -0.53542412 -0.051852846 -0.91354655 -3.0514534 0 1159600 -3.0514554 -3.0514554 0.12214128 0.17381504 0.08944932 0.10315948 -3.0514554 0 1159700 -3.0514555 -3.0514555 0.076384765 0.15916802 0.064390236 0.0055960371 -3.0514555 0 1159800 -3.0514556 -3.0514556 0.011483575 0.012369514 0.0097257649 0.012355445 -3.0514556 0 1159900 -3.0514556 -3.0514556 0.0011896692 0.0048169403 0.0035756126 -0.0048235454 -3.0514556 0 1160000 -3.0514556 -3.0514556 -2.4949327e-05 0.00023228625 -0.00028400618 -2.3128048e-05 -3.0514556 0 1160100 -3.0514556 -3.0514556 -9.0520999e-06 -8.6504772e-08 -1.8851145e-05 -8.2186499e-06 -3.0514556 0 1160102 -3.0514556 -3.0514556 4.4083196e-06 -2.7727652e-05 4.0695381e-05 2.5723039e-07 -3.0514556 0 Loop time of 11.543 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 = -3.05134605605 -3.05145558921 -3.05145558921 Force two-norm initial, final = 0.021587 7.71654e-08 Force max component initial, final = 0.0204326 5.57462e-08 Final line search alpha, max atom move = 0.5 2.78731e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.291 | 11.291 | 11.291 | 0.0 | 97.82 Neigh | 0.0082362 | 0.0082362 | 0.0082362 | 0.0 | 0.07 Comm | 0.066524 | 0.066524 | 0.066524 | 0.0 | 0.58 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.01 Other | | 0.176 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 1160102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160102 -3.0527944 -3.0527944 -4.8870374 2.2331938 -2.4358652 -14.458441 -3.0527944 0 1160200 -3.0528973 -3.0528973 0.29925632 0.35932364 0.34270864 0.19573666 -3.0528973 0 1160300 -3.0528985 -3.0528985 -0.029712511 -0.18200615 -0.090325714 0.18319433 -3.0528985 0 1160400 -3.0528989 -3.0528989 -0.088603572 -0.034203508 -0.049827862 -0.18177935 -3.0528989 0 1160500 -3.052899 -3.052899 -0.067370246 -0.069570385 -0.067391432 -0.065148921 -3.052899 0 1160600 -3.052899 -3.052899 -0.00041172025 -0.00048513662 -0.00061848312 -0.000131541 -3.052899 0 1160700 -3.052899 -3.052899 -1.3061975e-05 -1.4496937e-05 -2.1498293e-05 -3.1906945e-06 -3.052899 0 1160800 -3.052899 -3.052899 -2.5247022e-07 -9.7530906e-07 -5.9883279e-07 8.167312e-07 -3.052899 0 1160809 -3.052899 -3.052899 7.9721471e-09 4.1625376e-09 1.7244346e-08 2.5095579e-09 -3.052899 0 Loop time of 11.5807 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 = -3.05279435453 -3.05289896348 -3.05289896348 Force two-norm initial, final = 0.0210225 4.66455e-10 Force max component initial, final = 0.0198044 1.11832e-10 Final line search alpha, max atom move = 0.5 5.59159e-11 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.328 | 11.328 | 11.328 | 0.0 | 97.82 Neigh | 0.0082128 | 0.0082128 | 0.0082128 | 0.0 | 0.07 Comm | 0.066853 | 0.066853 | 0.066853 | 0.0 | 0.58 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.01 Other | | 0.1769 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147110 ave 147110 max 147110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147110 Ave neighs/atom = 1268.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160809 -3.0540396 -3.0540396 -4.1049075 2.2749828 -2.4317646 -12.157941 -3.0540396 0 1160900 -3.0541128 -3.0541128 0.01467431 0.4690614 0.20920149 -0.63423996 -3.0541128 0 1161000 -3.0541153 -3.0541153 -0.0020861088 0.05863204 -0.28877806 0.22388769 -3.0541153 0 1161100 -3.0541156 -3.0541156 -0.060881922 0.039327478 -0.0072151241 -0.21475812 -3.0541156 0 1161200 -3.0541158 -3.0541158 0.038485853 0.063236476 0.051388808 0.00083227446 -3.0541158 0 1161300 -3.0541158 -3.0541158 -0.0072051727 0.0028143634 -0.0068304218 -0.01759946 -3.0541158 0 1161400 -3.0541158 -3.0541158 -0.0002139061 -0.0004832583 -0.00025164808 9.318808e-05 -3.0541158 0 1161500 -3.0541158 -3.0541158 6.426761e-05 1.3121005e-05 5.6639809e-05 0.00012304202 -3.0541158 0 1161545 -3.0541158 -3.0541158 -8.304136e-06 -7.0639583e-06 -7.396398e-06 -1.0452052e-05 -3.0541158 0 Loop time of 11.9951 on 1 procs for 736 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 = -3.05403964401 -3.05411581716 -3.05411581716 Force two-norm initial, final = 0.0178735 3.32604e-08 Force max component initial, final = 0.0166476 1.43127e-08 Final line search alpha, max atom move = 0.5 7.15634e-09 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.733 | 11.733 | 11.733 | 0.0 | 97.81 Neigh | 0.0084069 | 0.0084069 | 0.0084069 | 0.0 | 0.07 Comm | 0.069436 | 0.069436 | 0.069436 | 0.0 | 0.58 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.01 Other | | 0.1834 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147090 ave 147090 max 147090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147090 Ave neighs/atom = 1268.02 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 : 1161545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161545 -3.0548264 -3.0548264 -2.5250673 2.149755 -2.1859449 -7.5390119 -3.0548264 0 1161600 -3.0548592 -3.0548592 -0.045454476 -0.22073744 -0.019854965 0.10422897 -3.0548592 0 1161700 -3.0548604 -3.0548604 -0.057652591 0.085113588 -0.0461931 -0.21187826 -3.0548604 0 1161800 -3.0548606 -3.0548606 0.010820773 0.047484738 0.033613213 -0.048635631 -3.0548606 0 1161900 -3.0548606 -3.0548606 0.0015117852 0.0015793272 0.001507568 0.0014484602 -3.0548606 0 1162000 -3.0548606 -3.0548606 -0.0016539807 -0.00029365304 -0.00033131905 -0.00433697 -3.0548606 0 1162100 -3.0548606 -3.0548606 -1.1486853e-05 -0.00023084728 -0.00022124591 0.00041763262 -3.0548606 0 1162200 -3.0548606 -3.0548606 4.1514263e-06 1.1533959e-05 1.1248657e-05 -1.0328337e-05 -3.0548606 0 1162253 -3.0548606 -3.0548606 -1.147968e-08 -9.6694175e-07 9.8013909e-07 -4.7636384e-08 -3.0548606 0 Loop time of 11.5889 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05482635256 -3.05486058539 -3.05486058539 Force two-norm initial, final = 0.0115719 2.49259e-09 Force max component initial, final = 0.0103201 1.34161e-09 Final line search alpha, max atom move = 0.5 6.70807e-10 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.33 | 11.33 | 11.33 | 0.0 | 97.77 Neigh | 0.008245 | 0.008245 | 0.008245 | 0.0 | 0.07 Comm | 0.06698 | 0.06698 | 0.06698 | 0.0 | 0.58 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.01 Other | | 0.1823 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 1162253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162253 -3.0549116 -3.0549116 -0.14565282 1.8743481 -1.6801842 -0.63112235 -3.0549116 0 1162300 -3.0549211 -3.0549211 0.41765318 0.27573673 0.31454965 0.66267316 -3.0549211 0 1162400 -3.0549217 -3.0549217 -0.036550005 -0.021745196 -0.047197951 -0.04070687 -3.0549217 0 1162500 -3.0549217 -3.0549217 0.0016819914 0.0029670129 0.0014796 0.00059936127 -3.0549217 0 1162600 -3.0549217 -3.0549217 -0.00026449316 -0.0015527982 8.2266161e-05 0.00067705258 -3.0549217 0 1162700 -3.0549217 -3.0549217 3.0110102e-05 -0.00014702896 6.2304109e-05 0.00017505516 -3.0549217 0 1162800 -3.0549217 -3.0549217 6.5309394e-05 4.5847247e-05 3.2632942e-05 0.00011744799 -3.0549217 0 1162900 -3.0549217 -3.0549217 2.7874293e-05 1.9329496e-05 3.7569505e-05 2.6723879e-05 -3.0549217 0 1162964 -3.0549217 -3.0549217 3.0004091e-07 4.4354339e-06 -4.3371478e-06 8.018366e-07 -3.0549217 0 Loop time of 11.587 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 = -3.05491158117 -3.05492167992 -3.05492167992 Force two-norm initial, final = 0.00395448 2.37209e-08 Force max component initial, final = 0.00256536 6.07004e-09 Final line search alpha, max atom move = 0.5 3.03502e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.344 | 11.344 | 11.344 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06634 | 0.06634 | 0.06634 | 0.0 | 0.57 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.01 Other | | 0.1761 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147306 ave 147306 max 147306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147306 Ave neighs/atom = 1269.88 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 : 1162964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162964 -3.0541927 -3.0541927 2.6316825 1.3640993 -0.95396354 7.4849118 -3.0541927 0 1163000 -3.0542248 -3.0542248 -0.10447478 0.23308871 -1.21719 0.67067693 -3.0542248 0 1163100 -3.054227 -3.054227 0.25628867 0.33635054 0.25053727 0.18197819 -3.054227 0 1163200 -3.0542272 -3.0542272 -0.14363758 -0.13778256 -0.070789878 -0.2223403 -3.0542272 0 1163300 -3.0542273 -3.0542273 0.0057041073 0.012609478 -0.016471744 0.020974589 -3.0542273 0 1163400 -3.0542273 -3.0542273 -0.00077074888 -0.0011175679 -0.00010951057 -0.0010851681 -3.0542273 0 1163500 -3.0542273 -3.0542273 0.00023520675 0.00010145515 0.00035942057 0.00024474452 -3.0542273 0 1163600 -3.0542273 -3.0542273 -1.4851455e-06 -2.2487025e-06 -9.1620766e-07 -1.2905265e-06 -3.0542273 0 1163700 -3.0542273 -3.0542273 1.95119e-08 3.9430627e-08 2.3809454e-08 -4.7043793e-09 -3.0542273 0 1163800 -3.0542273 -3.0542273 1.3562576e-09 2.4670565e-09 2.1109704e-09 -5.0925419e-10 -3.0542273 0 1163801 -3.0542273 -3.0542273 -5.9165886e-10 -1.8141402e-10 -9.9218811e-10 -6.0137443e-10 -3.0542273 0 Loop time of 13.6674 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 = -3.05419274901 -3.05422733786 -3.05422733786 Force two-norm initial, final = 0.0110278 2.61125e-12 Force max component initial, final = 0.0102442 1.35822e-12 Final line search alpha, max atom move = 1 1.35822e-12 Iterations, force evaluations = 837 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.37 | 13.37 | 13.37 | 0.0 | 97.83 Neigh | 0.0095673 | 0.0095673 | 0.0095673 | 0.0 | 0.07 Comm | 0.079362 | 0.079362 | 0.079362 | 0.0 | 0.58 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.01 Other | | 0.2071 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147130 ave 147130 max 147130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147130 Ave neighs/atom = 1268.36 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 : 1163801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163801 -3.0527891 -3.0527891 5.1846811 0.73798121 -0.19774489 15.013807 -3.0527891 0 1163900 -3.0528878 -3.0528878 -0.036174013 -0.3256514 -0.17685014 0.3939795 -3.0528878 0 1164000 -3.0528898 -3.0528898 -0.028572523 0.097767793 -0.048814336 -0.13467103 -3.0528898 0 1164100 -3.0528905 -3.0528905 -0.050011225 0.036750369 0.024981142 -0.21176519 -3.0528905 0 1164200 -3.0528909 -3.0528909 -0.042514111 -0.038676165 -0.057492104 -0.031374064 -3.0528909 0 1164300 -3.0528909 -3.0528909 0.013918851 0.01506212 0.0065863479 0.020108086 -3.0528909 0 1164400 -3.0528909 -3.0528909 -0.00051511645 -0.00018584776 -0.00043244656 -0.00092705502 -3.0528909 0 1164500 -3.0528909 -3.0528909 0.0013719962 0.00033113115 -3.839841e-05 0.0038232558 -3.0528909 0 1164507 -3.0528909 -3.0528909 -7.8854673e-06 -8.2434374e-06 -6.443604e-06 -8.9693604e-06 -3.0528909 0 Loop time of 11.5063 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 = -3.05278912448 -3.05289088235 -3.05289088235 Force two-norm initial, final = 0.0214065 1.71255e-07 Force max component initial, final = 0.0205519 4.13017e-08 Final line search alpha, max atom move = 0.5 2.06509e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.251 | 11.251 | 11.251 | 0.0 | 97.78 Neigh | 0.013012 | 0.013012 | 0.013012 | 0.0 | 0.11 Comm | 0.066578 | 0.066578 | 0.066578 | 0.0 | 0.58 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.01 Other | | 0.175 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147078 ave 147078 max 147078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147078 Ave neighs/atom = 1267.91 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 : 1164507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164507 -3.0509749 -3.0509749 6.929444 0.010912092 0.39170124 20.385719 -3.0509749 0 1164600 -3.0511459 -3.0511459 -0.28836027 -0.05722477 -0.10527416 -0.70258187 -3.0511459 0 1164700 -3.0511463 -3.0511463 -0.12364678 -0.07578297 -0.12822484 -0.16693253 -3.0511463 0 1164800 -3.0511464 -3.0511464 -0.020964395 -0.026757437 -0.019265429 -0.016870317 -3.0511464 0 1164900 -3.0511464 -3.0511464 -0.00053284363 -0.0022824385 0.0011426903 -0.00045878266 -3.0511464 0 1165000 -3.0511464 -3.0511464 -0.0004350171 -0.00085932915 -5.8718069e-05 -0.00038700407 -3.0511464 0 1165041 -3.0511464 -3.0511464 0.00045888731 0.00012657212 0.00069070733 0.00055938249 -3.0511464 0 Loop time of 8.69177 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05097486033 -3.05114636191 -3.05114636191 Force two-norm initial, final = 0.0289704 1.26666e-06 Force max component initial, final = 0.0279139 9.46132e-07 Final line search alpha, max atom move = 1 9.46132e-07 Iterations, force evaluations = 534 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.491 | 8.491 | 8.491 | 0.0 | 97.69 Neigh | 0.017684 | 0.017684 | 0.017684 | 0.0 | 0.20 Comm | 0.050735 | 0.050735 | 0.050735 | 0.0 | 0.58 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.01 Other | | 0.1316 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147059 ave 147059 max 147059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147059 Ave neighs/atom = 1267.75 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 : 1165041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165041 -3.0490305 -3.0490305 7.7280598 -0.62384846 0.77407625 23.033952 -3.0490305 0 1165100 -3.0492314 -3.0492314 -0.15901294 -0.19587789 0.19649126 -0.47765219 -3.0492314 0 1165200 -3.0492396 -3.0492396 0.013899463 -0.01452945 -0.013849821 0.070077661 -3.0492396 0 1165300 -3.04924 -3.04924 0.029310279 0.15345646 0.069090087 -0.13461571 -3.04924 0 1165400 -3.0492401 -3.0492401 -0.0025783524 -0.033201556 -0.0017122439 0.027178743 -3.0492401 0 1165500 -3.0492401 -3.0492401 0.002711977 0.00080247904 0.006600974 0.00073247788 -3.0492401 0 1165600 -3.0492401 -3.0492401 0.0020650142 0.0033771524 0.0020530075 0.00076488271 -3.0492401 0 1165700 -3.0492401 -3.0492401 0.0014656864 0.0015085161 0.0015172953 0.0013712478 -3.0492401 0 1165747 -3.0492401 -3.0492401 -9.8391094e-07 -2.1190067e-06 2.5721005e-06 -3.4048267e-06 -3.0492401 0 Loop time of 11.5539 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 = -3.04903054859 -3.04924009519 -3.04924009519 Force two-norm initial, final = 0.0327283 2.8234e-07 Force max component initial, final = 0.0315532 5.49413e-08 Final line search alpha, max atom move = 0.5 2.74707e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.293 | 11.293 | 11.293 | 0.0 | 97.74 Neigh | 0.017245 | 0.017245 | 0.017245 | 0.0 | 0.15 Comm | 0.066999 | 0.066999 | 0.066999 | 0.0 | 0.58 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.01 Other | | 0.1761 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146999 ave 146999 max 146999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146999 Ave neighs/atom = 1267.23 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 : 1165747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165747 -3.0471509 -3.0471509 7.7168045 -1.0840617 0.94185495 23.29262 -3.0471509 0 1165800 -3.0473575 -3.0473575 -0.077708836 0.65257032 -0.10756725 -0.77812957 -3.0473575 0 1165900 -3.0473607 -3.0473607 0.087465624 0.14735869 0.11654019 -0.0015020121 -3.0473607 0 1166000 -3.0473607 -3.0473607 -0.003541602 -0.0037414089 -0.003181261 -0.0037021362 -3.0473607 0 1166100 -3.0473607 -3.0473607 2.8284864e-05 0.0018629008 -0.0014910029 -0.00028704329 -3.0473607 0 1166200 -3.0473607 -3.0473607 -4.6711475e-05 -0.00018436643 -7.323782e-06 5.1555787e-05 -3.0473607 0 1166300 -3.0473607 -3.0473607 -1.6151021e-05 -1.5937289e-05 -1.6848686e-05 -1.5667088e-05 -3.0473607 0 1166400 -3.0473607 -3.0473607 -4.60742e-07 1.3355809e-07 -3.7565306e-07 -1.140131e-06 -3.0473607 0 1166458 -3.0473607 -3.0473607 -9.1037586e-11 -8.5175844e-09 -1.3285243e-07 1.410969e-07 -3.0473607 0 Loop time of 11.6519 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 = -3.04715090832 -3.04736073611 -3.04736073611 Force two-norm initial, final = 0.0331111 2.79527e-10 Force max component initial, final = 0.0319227 1.93365e-10 Final line search alpha, max atom move = 0.5 9.66823e-11 Iterations, force evaluations = 711 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.393 | 11.393 | 11.393 | 0.0 | 97.77 Neigh | 0.013712 | 0.013712 | 0.013712 | 0.0 | 0.12 Comm | 0.067461 | 0.067461 | 0.067461 | 0.0 | 0.58 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.01 Other | | 0.1772 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146922 ave 146922 max 146922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146922 Ave neighs/atom = 1266.57 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 : 1166458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166458 -3.0454417 -3.0454417 7.157319 -1.3613107 0.94945824 21.88381 -3.0454417 0 1166500 -3.0456143 -3.0456143 -0.38114477 -0.42990338 -0.77823326 0.064702325 -3.0456143 0 1166600 -3.0456256 -3.0456256 -0.18501205 -0.29793974 0.11955962 -0.37665601 -3.0456256 0 1166700 -3.045626 -3.045626 -0.041629541 -0.068175218 -0.032419722 -0.024293684 -3.045626 0 1166800 -3.045626 -3.045626 0.0072355817 -0.0070758773 0.01274583 0.016036792 -3.045626 0 1166900 -3.045626 -3.045626 -0.00051335413 0.00077091196 -0.0007238725 -0.0015871018 -3.045626 0 1167000 -3.045626 -3.045626 -0.00032417842 -0.00086926824 -0.00024584636 0.00014257933 -3.045626 0 1167100 -3.045626 -3.045626 -0.00013664584 -8.8852096e-05 2.7288554e-05 -0.00034837397 -3.045626 0 1167164 -3.045626 -3.045626 1.4008981e-09 -2.7597879e-07 4.3995706e-07 -1.5977557e-07 -3.045626 0 Loop time of 11.561 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 = -3.04544171303 -3.04562600014 -3.04562600014 Force two-norm initial, final = 0.0311299 8.81751e-09 Force max component initial, final = 0.0300066 1.98406e-09 Final line search alpha, max atom move = 0.5 9.92029e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.305 | 11.305 | 11.305 | 0.0 | 97.78 Neigh | 0.013177 | 0.013177 | 0.013177 | 0.0 | 0.11 Comm | 0.066829 | 0.066829 | 0.066829 | 0.0 | 0.58 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.01 Other | | 0.1753 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146862 ave 146862 max 146862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146862 Ave neighs/atom = 1266.05 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 : 1167164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167164 -3.0463792 -3.0463792 -2.8751544 -0.53650382 0.66846065 -8.7574201 -3.0463792 0 1167200 -3.0464111 -3.0464111 -0.037341728 -0.2375162 0.30783306 -0.18234204 -3.0464111 0 1167300 -3.0464132 -3.0464132 -0.050729751 -0.053974035 0.14337269 -0.24158791 -3.0464132 0 1167400 -3.0464137 -3.0464137 -0.034749765 -0.13925981 0.096130809 -0.061120297 -3.0464137 0 1167500 -3.046414 -3.046414 -0.029636512 -0.029179686 0.021200213 -0.080930063 -3.046414 0 1167600 -3.0464141 -3.0464141 -0.000195284 -0.00084087627 -0.00031574234 0.00057076661 -3.0464141 0 1167700 -3.0464141 -3.0464141 6.8461336e-05 4.7776184e-05 0.00011656194 4.1045879e-05 -3.0464141 0 1167800 -3.0464141 -3.0464141 -3.3008974e-06 -2.5999637e-06 2.9371702e-06 -1.0239899e-05 -3.0464141 0 1167870 -3.0464141 -3.0464141 -1.1415925e-09 -1.0156426e-09 -1.6522638e-09 -7.56871e-10 -3.0464141 0 Loop time of 11.5475 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 = -3.04637922583 -3.04641407226 -3.04641407226 Force two-norm initial, final = 0.012473 3.73984e-11 Force max component initial, final = 0.0120136 7.57877e-12 Final line search alpha, max atom move = 0.5 3.78939e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.302 | 11.302 | 11.302 | 0.0 | 97.87 Neigh | 0.0041251 | 0.0041251 | 0.0041251 | 0.0 | 0.04 Comm | 0.066134 | 0.066134 | 0.066134 | 0.0 | 0.57 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.01 Other | | 0.1745 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146910 ave 146910 max 146910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146910 Ave neighs/atom = 1266.47 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 : 1167870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167870 -3.0447443 -3.0447443 6.2773315 -1.5737176 1.1041764 19.301536 -3.0447443 0 1167900 -3.0448778 -3.0448778 0.49832086 0.78516843 0.5083883 0.20140584 -3.0448778 0 1168000 -3.0448883 -3.0448883 0.0096043793 0.021172917 -0.020532923 0.028173143 -3.0448883 0 1168100 -3.0448884 -3.0448884 0.0027373529 0.00045911821 0.0050922852 0.0026606553 -3.0448884 0 1168200 -3.0448884 -3.0448884 -0.0010023721 0.0056266677 -0.0036234962 -0.0050102878 -3.0448884 0 1168300 -3.0448884 -3.0448884 -0.00028858201 -0.00014601749 -0.00050201587 -0.00021771267 -3.0448884 0 1168400 -3.0448884 -3.0448884 9.8313899e-06 1.488468e-06 1.7159634e-05 1.0846067e-05 -3.0448884 0 1168500 -3.0448884 -3.0448884 -1.0191962e-06 -5.8188969e-07 -1.1710665e-06 -1.3046325e-06 -3.0448884 0 1168539 -3.0448884 -3.0448884 -3.3228555e-07 -3.8198538e-07 -5.4627573e-07 -6.8595536e-08 -3.0448884 0 Loop time of 10.9282 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 = -3.04474425614 -3.04488838116 -3.04488838116 Force two-norm initial, final = 0.0275045 1.05826e-09 Force max component initial, final = 0.0264725 7.49509e-10 Final line search alpha, max atom move = 1 7.49509e-10 Iterations, force evaluations = 669 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.684 | 10.684 | 10.684 | 0.0 | 97.76 Neigh | 0.013224 | 0.013224 | 0.013224 | 0.0 | 0.12 Comm | 0.063725 | 0.063725 | 0.063725 | 0.0 | 0.58 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.01 Other | | 0.1667 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146818 ave 146818 max 146818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146818 Ave neighs/atom = 1265.67 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 : 1168539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168539 -3.0434793 -3.0434793 5.3599301 -1.474123 0.95172026 16.602193 -3.0434793 0 1168600 -3.0435835 -3.0435835 0.081690848 0.085975645 0.26003261 -0.10093572 -3.0435835 0 1168700 -3.0435868 -3.0435868 -0.030969559 -0.02409645 -0.071927792 0.0031155631 -3.0435868 0 1168800 -3.0435869 -3.0435869 0.016869277 -0.0046634233 0.029294429 0.025976825 -3.0435869 0 1168900 -3.0435869 -3.0435869 0.0039167969 0.0017245653 0.0081036705 0.0019221551 -3.0435869 0 1169000 -3.0435869 -3.0435869 -0.0024476462 -0.0012964196 -0.0060881299 4.1610831e-05 -3.0435869 0 1169100 -3.0435869 -3.0435869 0.0017969803 -0.0027632708 0.0034077864 0.0047464254 -3.0435869 0 1169200 -3.0435869 -3.0435869 6.4779501e-05 -7.1854814e-05 0.00025759305 8.6002657e-06 -3.0435869 0 1169280 -3.0435869 -3.0435869 -1.4470803e-05 1.0541491e-05 -4.3111365e-05 -1.0842537e-05 -3.0435869 0 Loop time of 12.1669 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04347929393 -3.04358688229 -3.04358688229 Force two-norm initial, final = 0.0236699 7.31605e-08 Force max component initial, final = 0.0227799 5.91728e-08 Final line search alpha, max atom move = 0.5 2.95864e-08 Iterations, force evaluations = 741 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.898 | 11.898 | 11.898 | 0.0 | 97.79 Neigh | 0.012402 | 0.012402 | 0.012402 | 0.0 | 0.10 Comm | 0.070229 | 0.070229 | 0.070229 | 0.0 | 0.58 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.01 Other | | 0.1854 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146646 ave 146646 max 146646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146646 Ave neighs/atom = 1264.19 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 : 1169280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169280 -3.0424499 -3.0424499 4.3689425 -1.3175106 0.78135027 13.642988 -3.0424499 0 1169300 -3.042513 -3.042513 -0.10710301 0.69888866 0.21638767 -1.2365854 -3.042513 0 1169400 -3.0425227 -3.0425227 -0.32181342 -0.13483266 -0.23688352 -0.59372408 -3.0425227 0 1169500 -3.0425234 -3.0425234 -0.022860245 -0.0046997821 0.021181172 -0.085062126 -3.0425234 0 1169600 -3.0425234 -3.0425234 -0.047229284 -0.096611372 -0.010192473 -0.034884008 -3.0425234 0 1169700 -3.0425235 -3.0425235 -0.0010650652 -0.0014650721 -0.0015586002 -0.00017152326 -3.0425235 0 1169800 -3.0425235 -3.0425235 -0.00028504441 4.1108482e-05 -0.00039058964 -0.00050565208 -3.0425235 0 1169900 -3.0425235 -3.0425235 -6.8053748e-06 -1.0009435e-05 -6.2098751e-06 -4.1968144e-06 -3.0425235 0 1169986 -3.0425235 -3.0425235 2.3556912e-10 5.5934654e-08 1.5680887e-07 -2.1203681e-07 -3.0425235 0 Loop time of 11.6438 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 = -3.04244987377 -3.0425234605 -3.0425234605 Force two-norm initial, final = 0.0194627 4.32684e-09 Force max component initial, final = 0.0187266 1.18401e-09 Final line search alpha, max atom move = 0.5 5.92004e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.388 | 11.388 | 11.388 | 0.0 | 97.80 Neigh | 0.01118 | 0.01118 | 0.01118 | 0.0 | 0.10 Comm | 0.066875 | 0.066875 | 0.066875 | 0.0 | 0.57 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.01 Other | | 0.1766 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146630 ave 146630 max 146630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146630 Ave neighs/atom = 1264.05 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 : 1169986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169986 -3.0416547 -3.0416547 3.3580767 -1.0794487 0.59164627 10.562033 -3.0416547 0 1170000 -3.0416935 -3.0416935 1.0634785 0.98304511 1.068504 1.1388862 -3.0416935 0 1170100 -3.0416998 -3.0416998 -0.08435713 -0.23527469 0.15522438 -0.17302108 -3.0416998 0 1170200 -3.0416999 -3.0416999 0.00077668761 -0.0009521246 -0.0031845463 0.0064667338 -3.0416999 0 1170300 -3.0416999 -3.0416999 -0.0072534952 -0.0073600718 -0.0091892447 -0.005211169 -3.0416999 0 1170342 -3.0416999 -3.0416999 -8.8383518e-06 -2.4425615e-06 -1.3090703e-05 -1.0981791e-05 -3.0416999 0 Loop time of 5.81014 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04165473802 -3.04169990063 -3.04169990063 Force two-norm initial, final = 0.0150784 4.5711e-07 Force max component initial, final = 0.0145021 9.61819e-08 Final line search alpha, max atom move = 0.5 4.80909e-08 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6795 | 5.6795 | 5.6795 | 0.0 | 97.75 Neigh | 0.0082898 | 0.0082898 | 0.0082898 | 0.0 | 0.14 Comm | 0.033765 | 0.033765 | 0.033765 | 0.0 | 0.58 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Other | | 0.08815 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146512 ave 146512 max 146512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146512 Ave neighs/atom = 1263.03 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 : 1170342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170342 -3.041089 -3.041089 2.3823055 -0.78775526 0.41837355 7.5162984 -3.041089 0 1170400 -3.0411112 -3.0411112 0.18233456 0.054794883 0.35662581 0.13558297 -3.0411112 0 1170500 -3.0411126 -3.0411126 0.025034477 -0.1739434 0.060533377 0.18851346 -3.0411126 0 1170600 -3.0411127 -3.0411127 0.012331722 0.012598002 -0.0091479403 0.033545104 -3.0411127 0 1170700 -3.0411127 -3.0411127 -0.0025189824 -0.013163228 0.028013612 -0.022407331 -3.0411127 0 1170800 -3.0411127 -3.0411127 -0.00023136703 -0.0029719403 0.00020848718 0.0020693521 -3.0411127 0 1170900 -3.0411127 -3.0411127 -0.00033936209 0.0004359838 -9.607652e-05 -0.0013579935 -3.0411127 0 1171000 -3.0411127 -3.0411127 -8.3678049e-05 -5.1539552e-05 -0.00033649372 0.00013699912 -3.0411127 0 1171059 -3.0411127 -3.0411127 3.0458151e-05 5.9918765e-05 -0.00011904428 0.00015049997 -3.0411127 0 Loop time of 11.7458 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 = -3.04108895402 -3.04111268937 -3.04111268937 Force two-norm initial, final = 0.0107394 3.89308e-07 Force max component initial, final = 0.0103228 2.06694e-07 Final line search alpha, max atom move = 0.5 1.03347e-07 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.494 | 11.494 | 11.494 | 0.0 | 97.86 Neigh | 0.0041442 | 0.0041442 | 0.0041442 | 0.0 | 0.04 Comm | 0.06747 | 0.06747 | 0.06747 | 0.0 | 0.57 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.01 Other | | 0.179 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146533 ave 146533 max 146533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146533 Ave neighs/atom = 1263.22 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171059 -3.040748 -3.040748 1.4413583 -0.47221483 0.25584269 4.5404469 -3.040748 0 1171100 -3.040757 -3.040757 -0.055443719 -0.074087085 -0.10746827 0.015224193 -3.040757 0 1171200 -3.0407574 -3.0407574 -0.038959654 -0.056107891 -0.020963098 -0.039807972 -3.0407574 0 1171300 -3.0407574 -3.0407574 -0.00011820414 0.00085547865 -0.00066836052 -0.00054173056 -3.0407574 0 1171400 -3.0407574 -3.0407574 9.0727327e-05 4.4595906e-05 0.00011415245 0.00011343363 -3.0407574 0 1171424 -3.0407574 -3.0407574 2.5048758e-05 1.304814e-05 2.4977394e-06 5.9600393e-05 -3.0407574 0 Loop time of 6.02077 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 = -3.04074796739 -3.04075738115 -3.04075738115 Force two-norm initial, final = 0.00650133 1.22753e-07 Force max component initial, final = 0.00623689 8.18689e-08 Final line search alpha, max atom move = 0.5 4.09345e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8943 | 5.8943 | 5.8943 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034397 | 0.034397 | 0.034397 | 0.0 | 0.57 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.01 Other | | 0.09158 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146717 ave 146717 max 146717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146717 Ave neighs/atom = 1264.8 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 : 1171424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171424 -3.0406285 -3.0406285 0.50282407 -0.16853984 0.077233432 1.5997786 -3.0406285 0 1171500 -3.0406305 -3.0406305 0.071931932 0.15960556 0.050570835 0.0056194041 -3.0406305 0 1171600 -3.0406306 -3.0406306 0.0041414111 0.043092875 0.0060600404 -0.036728683 -3.0406306 0 1171700 -3.0406307 -3.0406307 -0.058606653 -0.026295718 -0.069748894 -0.079775346 -3.0406307 0 1171800 -3.0406307 -3.0406307 -0.0098269578 0.0033650843 -0.030275462 -0.0025704956 -3.0406307 0 1171900 -3.0406307 -3.0406307 0.0031076407 0.011986466 -0.0035334059 0.00086986165 -3.0406307 0 1172000 -3.0406307 -3.0406307 -0.011456296 -0.019667417 -0.004604673 -0.010096797 -3.0406307 0 1172100 -3.0406307 -3.0406307 0.0015717388 0.0015133323 0.0022307626 0.00097112142 -3.0406307 0 1172150 -3.0406307 -3.0406307 1.0739836e-05 -0.00011527879 -9.2460867e-05 0.00023995917 -3.0406307 0 Loop time of 11.884 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 = -3.04062853078 -3.04063067678 -3.04063067678 Force two-norm initial, final = 0.00235081 4.24512e-07 Force max component initial, final = 0.00219775 3.29652e-07 Final line search alpha, max atom move = 0.5 1.64826e-07 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.634 | 11.634 | 11.634 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068033 | 0.068033 | 0.068033 | 0.0 | 0.57 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.01 Other | | 0.1808 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146706 ave 146706 max 146706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146706 Ave neighs/atom = 1264.71 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 : 1172150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172150 -3.0407295 -3.0407295 -0.39150675 0.15049158 -0.070526554 -1.2544853 -3.0407295 0 1172200 -3.040731 -3.040731 0.094165524 0.1960177 0.22316583 -0.13668696 -3.040731 0 1172300 -3.0407311 -3.0407311 -0.020641895 -0.042939222 0.039127441 -0.058113906 -3.0407311 0 1172400 -3.0407312 -3.0407312 -0.0072168665 -0.044589844 0.049352513 -0.026413268 -3.0407312 0 1172500 -3.0407312 -3.0407312 0.011430466 -0.014944842 0.040129159 0.00910708 -3.0407312 0 1172600 -3.0407312 -3.0407312 0.0050527809 0.0077684057 0.0049557819 0.0024341551 -3.0407312 0 1172700 -3.0407312 -3.0407312 -0.0017848725 -0.0021723846 -0.0021987233 -0.00098350977 -3.0407312 0 1172800 -3.0407312 -3.0407312 0.0002050727 0.00030022759 0.00046610248 -0.00015111197 -3.0407312 0 1172900 -3.0407312 -3.0407312 3.6613215e-05 6.029628e-05 1.0744055e-05 3.879931e-05 -3.0407312 0 1173000 -3.0407312 -3.0407312 -9.8983156e-06 -8.3372947e-06 1.0112204e-05 -3.1469856e-05 -3.0407312 0 1173100 -3.0407312 -3.0407312 -2.1562377e-06 -3.4058516e-06 5.8421426e-07 -3.6470756e-06 -3.0407312 0 1173200 -3.0407312 -3.0407312 3.7504854e-07 -5.7464045e-07 -4.2790197e-08 1.7425763e-06 -3.0407312 0 1173275 -3.0407312 -3.0407312 2.3036661e-08 4.4462269e-08 3.5266776e-08 -1.0619063e-08 -3.0407312 0 Loop time of 18.2411 on 1 procs for 1125 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04072946616 -3.04073118604 -3.04073118604 Force two-norm initial, final = 0.00187247 8.80384e-11 Force max component initial, final = 0.00172346 6.10817e-11 Final line search alpha, max atom move = 0.5 3.05409e-11 Iterations, force evaluations = 1125 2245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.855 | 17.855 | 17.855 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10512 | 0.10512 | 0.10512 | 0.0 | 0.58 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.01 Other | | 0.2794 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146613 ave 146613 max 146613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146613 Ave neighs/atom = 1263.91 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 : 1173275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173275 -3.041052 -3.041052 -1.2624371 0.43892723 -0.22640314 -3.9998355 -3.041052 0 1173300 -3.0410592 -3.0410592 0.18888821 -0.044039771 0.3243615 0.28634289 -3.0410592 0 1173400 -3.0410599 -3.0410599 0.06010791 0.12671177 0.074571761 -0.020959802 -3.0410599 0 1173500 -3.0410599 -3.0410599 0.0092138345 -0.0043024374 0.0017647814 0.030179159 -3.0410599 0 1173600 -3.0410599 -3.0410599 0.00017978186 0.00048372275 0.00024268532 -0.00018706248 -3.0410599 0 1173700 -3.0410599 -3.0410599 -8.7667695e-05 -0.00011575312 -3.2151532e-05 -0.00011509843 -3.0410599 0 1173800 -3.0410599 -3.0410599 3.2066448e-06 8.908849e-06 4.4367221e-06 -3.7256367e-06 -3.0410599 0 1173900 -3.0410599 -3.0410599 -8.3492539e-08 -2.5747098e-07 -1.5959442e-07 1.6658778e-07 -3.0410599 0 1173981 -3.0410599 -3.0410599 -1.462066e-11 -2.8813361e-09 -1.6564762e-09 4.4939503e-09 -3.0410599 0 Loop time of 11.6363 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 = -3.04105202078 -3.04105994296 -3.04105994296 Force two-norm initial, final = 0.00573292 2.64212e-11 Force max component initial, final = 0.00549494 6.17376e-12 Final line search alpha, max atom move = 0.5 3.08688e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.391 | 11.391 | 11.391 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066619 | 0.066619 | 0.066619 | 0.0 | 0.57 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.01 Other | | 0.1775 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146656 ave 146656 max 146656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146656 Ave neighs/atom = 1264.28 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 : 1173981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173981 -3.0415993 -3.0415993 -2.1211289 0.70149178 -0.37171238 -6.693166 -3.0415993 0 1174000 -3.0416173 -3.0416173 -0.0912481 -0.076811307 0.17834361 -0.37527661 -3.0416173 0 1174100 -3.0416199 -3.0416199 -0.071271822 -0.07654877 -0.075224866 -0.062041831 -3.0416199 0 1174200 -3.0416199 -3.0416199 -0.011588089 -0.009973097 -0.021034093 -0.0037570773 -3.0416199 0 1174300 -3.0416199 -3.0416199 -0.00025461673 -0.00081345571 -0.00028044709 0.00033005263 -3.0416199 0 1174336 -3.0416199 -3.0416199 -1.0012132e-07 -4.1364719e-07 4.6529507e-07 -3.5201182e-07 -3.0416199 0 Loop time of 5.84661 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 = -3.041599282 -3.04161991974 -3.04161991974 Force two-norm initial, final = 0.00956084 7.79278e-08 Force max component initial, final = 0.00919409 2.34726e-08 Final line search alpha, max atom move = 0.5 1.17363e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7192 | 5.7192 | 5.7192 | 0.0 | 97.82 Neigh | 0.0046062 | 0.0046062 | 0.0046062 | 0.0 | 0.08 Comm | 0.033543 | 0.033543 | 0.033543 | 0.0 | 0.57 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.01 Other | | 0.08875 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146756 ave 146756 max 146756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146756 Ave neighs/atom = 1265.14 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 : 1174336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174336 -3.042376 -3.042376 -2.9539168 0.94541922 -0.52578693 -9.2813827 -3.042376 0 1174400 -3.0424142 -3.0424142 -0.18270925 -0.30514063 -0.21408127 -0.028905843 -3.0424142 0 1174500 -3.0424155 -3.0424155 0.013288449 0.034552529 -0.036263887 0.041576706 -3.0424155 0 1174600 -3.0424156 -3.0424156 0.083712798 0.10189789 0.10827197 0.040968532 -3.0424156 0 1174700 -3.0424156 -3.0424156 -0.0074283476 -0.028243262 0.0043788912 0.0015793281 -3.0424156 0 1174800 -3.0424156 -3.0424156 -0.006969965 -0.003325342 -0.012285843 -0.00529871 -3.0424156 0 1174900 -3.0424156 -3.0424156 -0.00019679646 -0.00027495476 -0.00016575789 -0.00014967673 -3.0424156 0 1175000 -3.0424156 -3.0424156 -7.7520846e-05 -6.6488733e-06 -0.00011788168 -0.00010803199 -3.0424156 0 1175042 -3.0424156 -3.0424156 -3.3341593e-08 -3.477855e-08 -1.216644e-08 -5.307979e-08 -3.0424156 0 Loop time of 11.578 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 = -3.04237603052 -3.04241563121 -3.04241563121 Force two-norm initial, final = 0.0132477 1.35851e-08 Force max component initial, final = 0.0127472 3.50286e-09 Final line search alpha, max atom move = 0.5 1.75143e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.33 | 11.33 | 11.33 | 0.0 | 97.86 Neigh | 0.005054 | 0.005054 | 0.005054 | 0.0 | 0.04 Comm | 0.066614 | 0.066614 | 0.066614 | 0.0 | 0.58 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.01 Other | | 0.1751 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146890 ave 146890 max 146890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146890 Ave neighs/atom = 1266.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175042 -3.0433865 -3.0433865 -3.7759409 1.1236159 -0.66119893 -11.79024 -3.0433865 0 1175100 -3.0434498 -3.0434498 -0.74215745 -0.27746766 -1.0994587 -0.84954593 -3.0434498 0 1175200 -3.0434509 -3.0434509 -0.063659073 -0.14657571 0.0001257323 -0.04452724 -3.0434509 0 1175300 -3.0434509 -3.0434509 -0.0027825246 -0.007985761 0.0077423468 -0.0081041596 -3.0434509 0 1175398 -3.0434509 -3.0434509 -5.9296162e-07 -4.5313186e-07 4.3619586e-06 -5.6877116e-06 -3.0434509 0 Loop time of 5.57663 on 1 procs for 356 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 = -3.04338653205 -3.04345091898 -3.04345091898 Force two-norm initial, final = 0.0168132 1.49625e-07 Force max component initial, final = 0.016189 3.63511e-08 Final line search alpha, max atom move = 0.5 1.81755e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4559 | 5.4559 | 5.4559 | 0.0 | 97.83 Neigh | 0.0041339 | 0.0041339 | 0.0041339 | 0.0 | 0.07 Comm | 0.032197 | 0.032197 | 0.032197 | 0.0 | 0.58 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Other | | 0.08397 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146927 ave 146927 max 146927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146927 Ave neighs/atom = 1266.61 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 : 1175398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175398 -3.0446312 -3.0446312 -4.5615468 1.2411517 -0.79816574 -14.127627 -3.0446312 0 1175400 -3.0446364 -3.0446364 -1.8004811 -2.6967585 -2.5111429 -0.19354193 -3.0446364 0 1175500 -3.044722 -3.044722 0.38237021 -0.088433233 0.96546307 0.2700808 -3.044722 0 1175600 -3.0447247 -3.0447247 0.042528406 0.14437219 0.12885392 -0.14564089 -3.0447247 0 1175700 -3.0447249 -3.0447249 -0.015983399 0.05421353 -0.063628334 -0.038535391 -3.0447249 0 1175800 -3.0447249 -3.0447249 0.0085994636 0.0050231495 0.0071069465 0.013668295 -3.0447249 0 1175900 -3.0447249 -3.0447249 0.0068412566 0.0059381837 0.0051280075 0.0094575786 -3.0447249 0 1176000 -3.0447249 -3.0447249 -0.00051475423 -0.0009827193 -0.0010734228 0.00051187943 -3.0447249 0 1176100 -3.0447249 -3.0447249 -3.8140512e-05 -4.4800745e-05 -3.7826447e-05 -3.1794345e-05 -3.0447249 0 1176200 -3.0447249 -3.0447249 -9.1170849e-06 -8.2782327e-05 0.00010491429 -4.9483216e-05 -3.0447249 0 1176300 -3.0447249 -3.0447249 2.7924931e-05 0.00011236724 -1.404276e-05 -1.4549684e-05 -3.0447249 0 1176400 -3.0447249 -3.0447249 4.3470508e-07 2.0707926e-06 -1.5496148e-06 7.829374e-07 -3.0447249 0 1176456 -3.0447249 -3.0447249 -1.0494436e-08 -2.1442033e-08 -9.1878493e-09 -8.5342536e-10 -3.0447249 0 Loop time of 16.5936 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 = -3.04463119096 -3.04472494433 -3.04472494433 Force two-norm initial, final = 0.0201328 1.30932e-09 Force max component initial, final = 0.0193926 2.74901e-10 Final line search alpha, max atom move = 0.5 1.3745e-10 Iterations, force evaluations = 1058 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.24 | 16.24 | 16.24 | 0.0 | 97.87 Neigh | 0.0041549 | 0.0041549 | 0.0041549 | 0.0 | 0.03 Comm | 0.096084 | 0.096084 | 0.096084 | 0.0 | 0.58 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.01 Other | | 0.2522 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147007 ave 147007 max 147007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147007 Ave neighs/atom = 1267.3 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176456 -3.0461005 -3.0461005 -5.2449664 1.313875 -0.90233152 -16.146443 -3.0461005 0 1176500 -3.0462132 -3.0462132 -0.52497298 -1.2506539 0.4304427 -0.75470774 -3.0462132 0 1176600 -3.0462238 -3.0462238 0.13120209 0.093841182 0.64637282 -0.34660774 -3.0462238 0 1176700 -3.0462254 -3.0462254 0.012528822 -0.099353604 0.055732311 0.081207759 -3.0462254 0 1176800 -3.0462255 -3.0462255 0.0046501671 -0.014165079 0.04781375 -0.01969817 -3.0462255 0 1176900 -3.0462256 -3.0462256 -0.0015439109 0.0019339836 -0.003532138 -0.0030335783 -3.0462256 0 1177000 -3.0462256 -3.0462256 -0.00037524086 0.00066117234 -0.00068788056 -0.0010990144 -3.0462256 0 1177100 -3.0462256 -3.0462256 0.00072182808 0.00054077418 0.00068817917 0.00093653088 -3.0462256 0 1177162 -3.0462256 -3.0462256 -1.7760304e-06 -1.9044227e-06 9.554707e-08 -3.5192157e-06 -3.0462256 0 Loop time of 11.1787 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 = -3.04610053867 -3.04622555339 -3.04622555339 Force two-norm initial, final = 0.0230017 2.05623e-07 Force max component initial, final = 0.0221556 4.43971e-08 Final line search alpha, max atom move = 0.5 2.21986e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.941 | 10.941 | 10.941 | 0.0 | 97.88 Neigh | 0.0041239 | 0.0041239 | 0.0041239 | 0.0 | 0.04 Comm | 0.064287 | 0.064287 | 0.064287 | 0.0 | 0.58 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.01 Other | | 0.1682 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147122 ave 147122 max 147122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147122 Ave neighs/atom = 1268.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177162 -3.0477657 -3.0477657 -5.833453 1.2276406 -0.99836376 -17.729636 -3.0477657 0 1177200 -3.0478992 -3.0478992 -0.33044073 -1.1566639 0.27110319 -0.10576145 -3.0478992 0 1177300 -3.0479186 -3.0479186 0.10020211 0.10596775 0.08258374 0.11205482 -3.0479186 0 1177400 -3.047919 -3.047919 0.00034329665 -0.012941918 0.011110831 0.0028609763 -3.047919 0 1177500 -3.047919 -3.047919 -6.2530556e-05 0.0010014283 -0.00066393291 -0.00052508703 -3.047919 0 1177585 -3.047919 -3.047919 0.00018568492 0.00062644177 -3.8289869e-05 -3.1097156e-05 -3.047919 0 Loop time of 6.67163 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04776569208 -3.04791903741 -3.04791903741 Force two-norm initial, final = 0.0252395 8.67038e-07 Force max component initial, final = 0.0243179 8.58756e-07 Final line search alpha, max atom move = 1 8.58756e-07 Iterations, force evaluations = 423 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.524 | 6.524 | 6.524 | 0.0 | 97.79 Neigh | 0.0083201 | 0.0083201 | 0.0083201 | 0.0 | 0.12 Comm | 0.038623 | 0.038623 | 0.038623 | 0.0 | 0.58 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.01 Other | | 0.1001 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147071 ave 147071 max 147071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147071 Ave neighs/atom = 1267.85 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 : 1177585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177585 -3.0495625 -3.0495625 -6.1474347 1.0573744 -0.99390636 -18.505772 -3.0495625 0 1177600 -3.0496967 -3.0496967 1.0139586 0.55991403 -0.049857763 2.5318195 -3.0496967 0 1177700 -3.0497321 -3.0497321 0.24127774 0.35383674 0.27236626 0.097630229 -3.0497321 0 1177800 -3.0497325 -3.0497325 0.055908204 0.13802622 0.011923154 0.017775238 -3.0497325 0 1177900 -3.0497325 -3.0497325 0.0065616993 0.0010356941 -0.017068919 0.035718322 -3.0497325 0 1178000 -3.0497326 -3.0497326 0.0066333367 -0.0018665811 0.0069034805 0.014863111 -3.0497326 0 1178100 -3.0497326 -3.0497326 0.00056322347 0.00082570742 0.0043918577 -0.0035278947 -3.0497326 0 1178200 -3.0497326 -3.0497326 0.0018015874 0.0047784738 0.0041681215 -0.0035418332 -3.0497326 0 1178300 -3.0497326 -3.0497326 0.00045076362 0.00069868714 0.00038948282 0.0002641209 -3.0497326 0 1178400 -3.0497326 -3.0497326 -0.00013316023 0.00018698044 -0.00021094724 -0.0003755139 -3.0497326 0 1178500 -3.0497326 -3.0497326 -0.00015517471 -0.00025343288 -0.00013137833 -8.0712917e-05 -3.0497326 0 1178600 -3.0497326 -3.0497326 -4.2622014e-07 5.3477265e-06 -8.0694867e-06 1.4430997e-06 -3.0497326 0 1178647 -3.0497326 -3.0497326 -2.6747927e-09 1.8308872e-08 -1.2907761e-08 -1.3425489e-08 -3.0497326 0 Loop time of 16.7313 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 = -3.0495624905 -3.04973255953 -3.04973255953 Force two-norm initial, final = 0.0263294 7.14278e-10 Force max component initial, final = 0.0253709 1.51172e-10 Final line search alpha, max atom move = 0.5 7.55862e-11 Iterations, force evaluations = 1062 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.369 | 16.369 | 16.369 | 0.0 | 97.83 Neigh | 0.012477 | 0.012477 | 0.012477 | 0.0 | 0.07 Comm | 0.096754 | 0.096754 | 0.096754 | 0.0 | 0.58 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.01 Other | | 0.2518 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147099 ave 147099 max 147099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147099 Ave neighs/atom = 1268.09 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 : 1178647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178647 -3.0513704 -3.0513704 -6.0502754 0.7655615 -0.88169577 -18.034692 -3.0513704 0 1178700 -3.0515309 -3.0515309 -0.63927883 -0.4729712 -1.4020512 -0.042814093 -3.0515309 0 1178800 -3.0515342 -3.0515342 0.0332815 0.068274111 0.13952319 -0.1079528 -3.0515342 0 1178900 -3.0515343 -3.0515343 0.028167344 0.034655581 0.027358418 0.022488033 -3.0515343 0 1179000 -3.0515343 -3.0515343 0.00075223826 -0.018726354 0.036557603 -0.015574533 -3.0515343 0 1179100 -3.0515343 -3.0515343 -0.00034209744 -0.00044672786 -0.00084427452 0.00026471006 -3.0515343 0 1179200 -3.0515343 -3.0515343 -0.00021446092 -0.00049210993 -0.00028258451 0.00013131169 -3.0515343 0 1179300 -3.0515343 -3.0515343 -4.8912537e-07 -1.1544185e-05 -7.0509586e-06 1.7127767e-05 -3.0515343 0 1179353 -3.0515343 -3.0515343 -3.1198708e-08 4.5446711e-08 -1.2976368e-07 -9.2791543e-09 -3.0515343 0 Loop time of 11.1293 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 = -3.05137036467 -3.0515342989 -3.0515342989 Force two-norm initial, final = 0.0256461 3.66079e-09 Force max component initial, final = 0.0247136 7.44968e-10 Final line search alpha, max atom move = 0.5 3.72484e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.887 | 10.887 | 10.887 | 0.0 | 97.82 Neigh | 0.0082958 | 0.0082958 | 0.0082958 | 0.0 | 0.07 Comm | 0.06476 | 0.06476 | 0.06476 | 0.0 | 0.58 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.01 Other | | 0.1682 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147120 ave 147120 max 147120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147120 Ave neighs/atom = 1268.28 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 : 1179353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179353 -3.0529946 -3.0529946 -5.3384088 0.31183814 -0.60280823 -15.724256 -3.0529946 0 1179400 -3.0531159 -3.0531159 0.14239252 0.29674186 0.44536751 -0.31493181 -3.0531159 0 1179500 -3.0531215 -3.0531215 -0.01336041 -0.075642394 0.088036184 -0.052475022 -3.0531215 0 1179600 -3.0531216 -3.0531216 -0.077917307 -0.057823257 -0.11313511 -0.062793553 -3.0531216 0 1179700 -3.0531217 -3.0531217 0.0015853174 -0.0026821232 0.0020764326 0.0053616427 -3.0531217 0 1179800 -3.0531217 -3.0531217 0.00025318457 0.00021413206 -3.0509492e-05 0.00057593113 -3.0531217 0 1179900 -3.0531217 -3.0531217 3.591187e-05 4.40236e-05 -1.4316344e-06 6.5143646e-05 -3.0531217 0 1180000 -3.0531217 -3.0531217 1.8687706e-06 3.3143174e-06 -1.7163507e-09 2.2937109e-06 -3.0531217 0 1180035 -3.0531217 -3.0531217 -4.2221367e-07 -5.301021e-08 -8.0959791e-07 -4.0403289e-07 -3.0531217 0 Loop time of 10.7689 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 = -3.05299455957 -3.05312165343 -3.05312165343 Force two-norm initial, final = 0.0223562 2.01093e-09 Force max component initial, final = 0.021538 1.10856e-09 Final line search alpha, max atom move = 1 1.10856e-09 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.539 | 10.539 | 10.539 | 0.0 | 97.87 Neigh | 0.0041761 | 0.0041761 | 0.0041761 | 0.0 | 0.04 Comm | 0.062154 | 0.062154 | 0.062154 | 0.0 | 0.58 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.01 Other | | 0.1623 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 1180035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180035 -3.0541774 -3.0541774 -3.8627767 -0.27607945 -0.11385509 -11.198396 -3.0541774 0 1180100 -3.0542439 -3.0542439 -0.0037435688 -0.10168422 -0.077066011 0.16751952 -3.0542439 0 1180200 -3.0542454 -3.0542454 0.094002781 0.10991017 0.059998544 0.11209963 -3.0542454 0 1180300 -3.0542456 -3.0542456 -0.01534866 -0.025154816 0.040921276 -0.06181244 -3.0542456 0 1180400 -3.0542456 -3.0542456 -0.00031517543 -0.00039432015 -0.00039852369 -0.00015268245 -3.0542456 0 1180500 -3.0542456 -3.0542456 -0.00010608665 -3.4089257e-05 -0.00018427759 -9.9893115e-05 -3.0542456 0 1180600 -3.0542456 -3.0542456 -1.6896809e-05 -2.8281175e-05 1.9295731e-05 -4.1704983e-05 -3.0542456 0 1180700 -3.0542456 -3.0542456 -3.5097578e-07 -6.1937846e-07 -1.5898875e-07 -2.7456015e-07 -3.0542456 0 1180758 -3.0542456 -3.0542456 6.4290833e-08 2.6197228e-08 1.3242097e-07 3.4254303e-08 -3.0542456 0 Loop time of 11.373 on 1 procs for 723 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 = -3.05417735283 -3.05424556664 -3.05424556664 Force two-norm initial, final = 0.015954 2.38528e-10 Force max component initial, final = 0.015333 1.81269e-10 Final line search alpha, max atom move = 0.5 9.06344e-11 Iterations, force evaluations = 723 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.131 | 11.131 | 11.131 | 0.0 | 97.87 Neigh | 0.0041628 | 0.0041628 | 0.0041628 | 0.0 | 0.04 Comm | 0.065714 | 0.065714 | 0.065714 | 0.0 | 0.58 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.01 Other | | 0.1716 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 1180758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180758 -3.0546717 -3.0546717 -1.5596895 -0.85391262 0.59627114 -4.4214269 -3.0546717 0 1180800 -3.0546891 -3.0546891 0.40432729 0.66214935 -0.21553974 0.76637226 -3.0546891 0 1180900 -3.0546904 -3.0546904 0.080775835 0.0018731448 0.18480819 0.055646166 -3.0546904 0 1181000 -3.0546907 -3.0546907 0.038279273 -0.10246958 0.15486149 0.062445906 -3.0546907 0 1181100 -3.0546908 -3.0546908 0.016645779 0.042675196 0.01374626 -0.0064841181 -3.0546908 0 1181200 -3.0546908 -3.0546908 0.0037171121 0.0016066936 0.0066200399 0.0029246028 -3.0546908 0 1181300 -3.0546908 -3.0546908 -0.00011113142 -0.0016119777 -0.00041764792 0.0016962314 -3.0546908 0 1181400 -3.0546908 -3.0546908 0.001750493 0.00070298797 0.0030692867 0.0014792045 -3.0546908 0 1181464 -3.0546908 -3.0546908 -7.2722884e-07 -9.2469381e-07 1.4927728e-07 -1.40627e-06 -3.0546908 0 Loop time of 11.1524 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 = -3.05467169134 -3.05469083902 -3.05469083902 Force two-norm initial, final = 0.00665171 1.00483e-07 Force max component initial, final = 0.00605231 2.42116e-08 Final line search alpha, max atom move = 0.5 1.21058e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.92 | 10.92 | 10.92 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064058 | 0.064058 | 0.064058 | 0.0 | 0.57 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 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: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147202 ave 147202 max 147202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147202 Ave neighs/atom = 1268.98 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 : 1181464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181464 -3.0543689 -3.0543689 1.1202602 -1.419547 1.3576282 3.4226994 -3.0543689 0 1181500 -3.0543827 -3.0543827 0.71126494 0.44291383 0.75165939 0.9392216 -3.0543827 0 1181600 -3.0543834 -3.0543834 0.028550489 -0.031995475 -0.0018458806 0.11949282 -3.0543834 0 1181700 -3.0543836 -3.0543836 0.010763784 0.0095626828 -9.1768348e-05 0.022820438 -3.0543836 0 1181800 -3.0543836 -3.0543836 0.0021370152 0.0012721828 0.00091256311 0.0042262998 -3.0543836 0 1181880 -3.0543836 -3.0543836 2.5730618e-06 -6.7120811e-06 -1.0742347e-05 2.5173614e-05 -3.0543836 0 Loop time of 6.55215 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05436890401 -3.05438359128 -3.05438359128 Force two-norm initial, final = 0.00582171 4.3408e-08 Force max component initial, final = 0.00468472 3.44549e-08 Final line search alpha, max atom move = 0.5 1.72274e-08 Iterations, force evaluations = 416 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4155 | 6.4155 | 6.4155 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037729 | 0.037729 | 0.037729 | 0.0 | 0.58 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.01 Other | | 0.0984 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 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 : 1181880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181880 -3.0533794 -3.0533794 3.5653946 -1.8694106 2.0027468 10.562848 -3.0533794 0 1181900 -3.0534272 -3.0534272 0.82992328 0.27845454 0.49770139 1.7136139 -3.0534272 0 1182000 -3.0534329 -3.0534329 -0.057537705 0.072695263 0.09461046 -0.33991884 -3.0534329 0 1182100 -3.0534338 -3.0534338 -0.023014762 -0.054359064 -0.094394628 0.079709405 -3.0534338 0 1182200 -3.0534338 -3.0534338 0.089863506 0.090612298 0.17441068 0.0045675392 -3.0534338 0 1182300 -3.0534339 -3.0534339 -0.075782784 -0.05795542 -0.083066326 -0.086326607 -3.0534339 0 1182400 -3.0534339 -3.0534339 0.031407516 0.038731886 0.038062182 0.017428479 -3.0534339 0 1182500 -3.0534339 -3.0534339 -0.010357354 -0.018211711 -0.012860371 1.8734843e-08 -3.0534339 0 1182600 -3.0534339 -3.0534339 0.00016731388 0.00075243167 -0.00060904983 0.0003585598 -3.0534339 0 1182700 -3.0534339 -3.0534339 -4.5122734e-05 -8.5053611e-05 -0.00025872612 0.00020841153 -3.0534339 0 1182800 -3.0534339 -3.0534339 -4.2335942e-07 -1.4046624e-06 -2.3733008e-10 1.3482152e-07 -3.0534339 0 1182900 -3.0534339 -3.0534339 -1.2238023e-08 -4.5699055e-09 -2.0402639e-08 -1.1741523e-08 -3.0534339 0 1182936 -3.0534339 -3.0534339 1.7040014e-09 2.3720266e-09 -3.5274595e-09 6.2674369e-09 -3.0534339 0 Loop time of 16.6455 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 = -3.05337943773 -3.05343392679 -3.05343392679 Force two-norm initial, final = 0.0155314 1.14066e-11 Force max component initial, final = 0.0144586 8.57847e-12 Final line search alpha, max atom move = 0.5 4.28924e-12 Iterations, force evaluations = 1056 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.29 | 16.29 | 16.29 | 0.0 | 97.86 Neigh | 0.0083477 | 0.0083477 | 0.0083477 | 0.0 | 0.05 Comm | 0.096059 | 0.096059 | 0.096059 | 0.0 | 0.58 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.01 Other | | 0.2502 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 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 : 1182936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182936 -3.0519657 -3.0519657 5.2576131 -2.1652081 2.3567693 15.581278 -3.0519657 0 1183000 -3.0520689 -3.0520689 0.046803091 -0.41626926 0.45091443 0.1057641 -3.0520689 0 1183100 -3.0520699 -3.0520699 0.032457756 -0.057487433 0.10344682 0.051413879 -3.0520699 0 1183200 -3.0520699 -3.0520699 0.00051482102 0.002275092 0.00066437196 -0.0013950009 -3.0520699 0 1183235 -3.0520699 -3.0520699 -0.00026375136 0.00019521143 -0.00063503927 -0.00035142624 -3.0520699 0 Loop time of 4.75242 on 1 procs for 299 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05196567347 -3.05206993345 -3.05206993345 Force two-norm initial, final = 0.0225768 1.58772e-06 Force max component initial, final = 0.0213324 8.69637e-07 Final line search alpha, max atom move = 1 8.69637e-07 Iterations, force evaluations = 299 597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6384 | 4.6384 | 4.6384 | 0.0 | 97.60 Neigh | 0.014352 | 0.014352 | 0.014352 | 0.0 | 0.30 Comm | 0.027883 | 0.027883 | 0.027883 | 0.0 | 0.59 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Other | | 0.07136 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147106 ave 147106 max 147106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147106 Ave neighs/atom = 1268.16 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 : 1183235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183235 -3.0503988 -3.0503988 6.0633084 -2.2590672 2.4364994 18.012493 -3.0503988 0 1183300 -3.0505269 -3.0505269 0.011252303 0.20691752 0.40744655 -0.58060717 -3.0505269 0 1183400 -3.0505313 -3.0505313 -0.46536968 -0.46311813 -0.69319636 -0.23979453 -3.0505313 0 1183500 -3.0505317 -3.0505317 0.072680994 0.059659579 0.080330992 0.078052412 -3.0505317 0 1183600 -3.0505317 -3.0505317 -0.0075016535 -0.012521748 -0.011659523 0.0016763106 -3.0505317 0 1183700 -3.0505317 -3.0505317 -0.030748406 -0.043692337 -0.0092800005 -0.039272881 -3.0505317 0 1183800 -3.0505318 -3.0505318 -0.0051922649 -0.013519505 -0.0018508324 -0.00020645699 -3.0505318 0 1183900 -3.0505318 -3.0505318 5.2848295e-06 -0.0016195403 0.00071390545 0.00092148937 -3.0505318 0 1184000 -3.0505318 -3.0505318 0.00035931792 0.00061248866 0.0001529291 0.000312536 -3.0505318 0 1184004 -3.0505318 -3.0505318 3.2760752e-07 -1.1428087e-06 5.029145e-06 -2.9035137e-06 -3.0505318 0 Loop time of 12.1138 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05039879797 -3.05053175211 -3.05053175211 Force two-norm initial, final = 0.0259789 1.21219e-07 Force max component initial, final = 0.0246689 2.85793e-08 Final line search alpha, max atom move = 0.5 1.42897e-08 Iterations, force evaluations = 769 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.848 | 11.848 | 11.848 | 0.0 | 97.81 Neigh | 0.012473 | 0.012473 | 0.012473 | 0.0 | 0.10 Comm | 0.070192 | 0.070192 | 0.070192 | 0.0 | 0.58 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.01 Other | | 0.1818 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147102 ave 147102 max 147102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147102 Ave neighs/atom = 1268.12 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 : 1184004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184004 -3.0488714 -3.0488714 6.0874748 -2.2400978 2.2922509 18.210271 -3.0488714 0 1184100 -3.0490033 -3.0490033 -0.38489797 -0.10021622 -0.81281528 -0.24166241 -3.0490033 0 1184200 -3.0490047 -3.0490047 0.021292885 0.06700853 -0.067307282 0.064177406 -3.0490047 0 1184300 -3.0490047 -3.0490047 0.024004639 0.071113577 0.026603335 -0.025702996 -3.0490047 0 1184400 -3.0490047 -3.0490047 0.0023494839 0.0030974709 0.0031644119 0.00078656905 -3.0490047 0 1184500 -3.0490047 -3.0490047 0.00092612671 0.00029663191 0.00050500939 0.0019767388 -3.0490047 0 1184600 -3.0490047 -3.0490047 -4.6189448e-05 -0.00012608396 -0.00011701337 0.00010452898 -3.0490047 0 1184700 -3.0490047 -3.0490047 -1.1529171e-05 -1.0988851e-05 -1.1898844e-05 -1.1699819e-05 -3.0490047 0 1184800 -3.0490047 -3.0490047 -3.6935389e-05 -4.0989149e-05 -2.709497e-05 -4.2722049e-05 -3.0490047 0 1184900 -3.0490047 -3.0490047 2.1293007e-07 3.3399605e-07 8.786416e-08 2.1693001e-07 -3.0490047 0 1185000 -3.0490047 -3.0490047 -8.3236954e-08 -6.1658648e-08 -1.1213266e-07 -7.5919554e-08 -3.0490047 0 1185059 -3.0490047 -3.0490047 3.2262213e-09 1.329978e-08 -8.3433994e-09 4.7222833e-09 -3.0490047 0 Loop time of 16.6282 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 = -3.04887141628 -3.04900471693 -3.04900471693 Force two-norm initial, final = 0.0262181 3.16258e-11 Force max component initial, final = 0.024949 1.82305e-11 Final line search alpha, max atom move = 0.5 9.11523e-12 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.267 | 16.267 | 16.267 | 0.0 | 97.83 Neigh | 0.012614 | 0.012614 | 0.012614 | 0.0 | 0.08 Comm | 0.096359 | 0.096359 | 0.096359 | 0.0 | 0.58 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.01 Other | | 0.2509 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147042 ave 147042 max 147042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147042 Ave neighs/atom = 1267.6 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 : 1185059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185059 -3.0474929 -3.0474929 5.6031598 -2.0703921 2.0184179 16.861454 -3.0474929 0 1185100 -3.0475974 -3.0475974 -0.84512165 -1.0253976 -0.26178502 -1.2481823 -3.0475974 0 1185200 -3.0476065 -3.0476065 0.18154164 0.23169344 0.3168151 -0.0038836107 -3.0476065 0 1185300 -3.0476067 -3.0476067 0.055909792 0.040426233 0.056164034 0.07113911 -3.0476067 0 1185400 -3.0476068 -3.0476068 0.014673229 0.026936635 0.025782525 -0.0086994736 -3.0476068 0 1185500 -3.0476068 -3.0476068 0.0017533067 2.5955846e-05 0.0016759012 0.0035580629 -3.0476068 0 1185600 -3.0476068 -3.0476068 0.00091855739 0.001162353 0.0024587097 -0.00086539054 -3.0476068 0 1185700 -3.0476068 -3.0476068 -0.0013890061 -0.0014448379 -0.00076146592 -0.0019607145 -3.0476068 0 1185765 -3.0476068 -3.0476068 3.6436891e-08 -4.5775894e-07 3.9915349e-07 1.6791612e-07 -3.0476068 0 Loop time of 11.1323 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 = -3.04749285351 -3.04760684174 -3.04760684174 Force two-norm initial, final = 0.0242557 3.06779e-08 Force max component initial, final = 0.0231099 8.10705e-09 Final line search alpha, max atom move = 0.5 4.05352e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.885 | 10.885 | 10.885 | 0.0 | 97.78 Neigh | 0.012496 | 0.012496 | 0.012496 | 0.0 | 0.11 Comm | 0.064576 | 0.064576 | 0.064576 | 0.0 | 0.58 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.01 Other | | 0.1693 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146946 ave 146946 max 146946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146946 Ave neighs/atom = 1266.78 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 : 1185765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185765 -3.0463173 -3.0463173 4.8258621 -1.8187752 1.6798402 14.616521 -3.0463173 0 1185800 -3.0463995 -3.0463995 -0.17633722 -1.0039508 -0.55531678 1.0302559 -3.0463995 0 1185900 -3.0464032 -3.0464032 -0.075502894 -0.1885114 -0.11816183 0.080164543 -3.0464032 0 1186000 -3.0464033 -3.0464033 0.004866639 -0.019917974 -0.024157165 0.058675057 -3.0464033 0 1186100 -3.0464034 -3.0464034 0.024328854 0.014951121 0.0035446481 0.054490793 -3.0464034 0 1186200 -3.0464034 -3.0464034 -0.0089996197 -0.023254679 -0.018441598 0.014697418 -3.0464034 0 1186300 -3.0464034 -3.0464034 0.0044905976 0.0043435747 0.003515893 0.0056123251 -3.0464034 0 1186400 -3.0464034 -3.0464034 -1.1943977e-05 6.2173046e-05 8.1941824e-05 -0.0001799468 -3.0464034 0 1186500 -3.0464034 -3.0464034 3.0573492e-06 -9.03372e-06 -4.306585e-06 2.2512353e-05 -3.0464034 0 1186600 -3.0464034 -3.0464034 1.3413751e-06 -1.5587969e-06 -4.9875093e-06 1.0570431e-05 -3.0464034 0 1186607 -3.0464034 -3.0464034 -5.7740497e-06 5.0557371e-06 -1.3539342e-05 -8.8385443e-06 -3.0464034 0 Loop time of 13.254 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04631726957 -3.04640341014 -3.04640341014 Force two-norm initial, final = 0.0210184 2.78663e-08 Force max component initial, final = 0.0200404 1.85688e-08 Final line search alpha, max atom move = 1 1.85688e-08 Iterations, force evaluations = 842 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.962 | 12.962 | 12.962 | 0.0 | 97.80 Neigh | 0.012482 | 0.012482 | 0.012482 | 0.0 | 0.09 Comm | 0.077321 | 0.077321 | 0.077321 | 0.0 | 0.58 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.01 Other | | 0.2006 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146886 ave 146886 max 146886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146886 Ave neighs/atom = 1266.26 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 : 1186607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186607 -3.0453682 -3.0453682 3.9117428 -1.4984561 1.3235534 11.910131 -3.0453682 0 1186700 -3.0454246 -3.0454246 0.38787965 0.37551599 0.28227275 0.5058502 -3.0454246 0 1186800 -3.0454256 -3.0454256 -0.30129654 -0.18195689 -0.37293845 -0.34899428 -3.0454256 0 1186900 -3.045426 -3.045426 0.077433645 0.20370269 0.069562886 -0.04096464 -3.045426 0 1187000 -3.0454262 -3.0454262 0.0090278919 0.013229291 0.011571945 0.0022824401 -3.0454262 0 1187100 -3.0454262 -3.0454262 0.00060213674 0.001007102 0.00080266617 -3.3579497e-06 -3.0454262 0 1187200 -3.0454262 -3.0454262 5.2953324e-06 1.377264e-05 8.4659464e-06 -6.3525889e-06 -3.0454262 0 1187300 -3.0454262 -3.0454262 -3.7804181e-08 4.4156855e-07 3.6965519e-07 -9.2463628e-07 -3.0454262 0 1187313 -3.0454262 -3.0454262 -2.2916672e-10 3.2845183e-08 -3.171183e-08 -1.8208531e-09 -3.0454262 0 Loop time of 11.1453 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 = -3.04536819921 -3.04542622177 -3.04542622177 Force two-norm initial, final = 0.0171235 1.46103e-10 Force max component initial, final = 0.016335 4.5062e-11 Final line search alpha, max atom move = 0.5 2.2531e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.903 | 10.903 | 10.903 | 0.0 | 97.83 Neigh | 0.0083468 | 0.0083468 | 0.0083468 | 0.0 | 0.07 Comm | 0.064553 | 0.064553 | 0.064553 | 0.0 | 0.58 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.01 Other | | 0.1682 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146774 ave 146774 max 146774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146774 Ave neighs/atom = 1265.29 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 : 1187313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187313 -3.0446544 -3.0446544 2.9271005 -1.1587742 0.97294217 8.9671335 -3.0446544 0 1187400 -3.044688 -3.044688 0.31716894 0.28098925 0.21820682 0.45231076 -3.044688 0 1187500 -3.0446882 -3.0446882 0.046171192 0.18132751 -0.019308229 -0.023505704 -3.0446882 0 1187600 -3.0446882 -3.0446882 -0.0022304578 -0.0014562782 0.0046750911 -0.0099101864 -3.0446882 0 1187700 -3.0446883 -3.0446883 -0.004432339 -0.0053997044 -0.0069276217 -0.00096969083 -3.0446883 0 1187800 -3.0446883 -3.0446883 0.00029546312 0.0011104238 -0.00023744739 1.3412983e-05 -3.0446883 0 1187900 -3.0446883 -3.0446883 -0.00010935289 -0.00042321628 6.4334682e-05 3.0822934e-05 -3.0446883 0 1188000 -3.0446883 -3.0446883 -1.3329975e-05 -1.2468028e-05 6.2716517e-05 -9.0238415e-05 -3.0446883 0 1188024 -3.0446883 -3.0446883 -7.9826084e-10 -9.4682308e-06 3.2184532e-05 -2.2718696e-05 -3.0446883 0 Loop time of 11.1827 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 = -3.04465438619 -3.04468825071 -3.04468825071 Force two-norm initial, final = 0.0129007 6.1671e-08 Force max component initial, final = 0.0123019 4.41619e-08 Final line search alpha, max atom move = 0.5 2.2081e-08 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.94 | 10.94 | 10.94 | 0.0 | 97.83 Neigh | 0.008317 | 0.008317 | 0.008317 | 0.0 | 0.07 Comm | 0.06492 | 0.06492 | 0.06492 | 0.0 | 0.58 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.01 Other | | 0.1688 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146899 ave 146899 max 146899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146899 Ave neighs/atom = 1266.37 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 : 1188024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188024 -3.0441771 -3.0441771 1.9613881 -0.77453009 0.64975088 6.0089436 -3.0441771 0 1188100 -3.0441929 -3.0441929 0.0056465241 -0.075121662 0.00090036077 0.091160874 -3.0441929 0 1188200 -3.0441931 -3.0441931 0.0087203502 0.0052969981 0.00011982655 0.020744226 -3.0441931 0 1188300 -3.0441931 -3.0441931 -0.00056839394 0.0028790934 0.00066786173 -0.005252137 -3.0441931 0 1188400 -3.0441931 -3.0441931 -9.8824243e-05 -0.00022125722 -4.3869465e-06 -7.0828566e-05 -3.0441931 0 1188500 -3.0441931 -3.0441931 -3.8063745e-06 -3.8607225e-05 2.3765772e-05 3.4223295e-06 -3.0441931 0 1188600 -3.0441931 -3.0441931 1.4212636e-06 -9.7394498e-07 3.3423527e-06 1.8953832e-06 -3.0441931 0 1188700 -3.0441931 -3.0441931 4.8777005e-08 4.600233e-08 5.4253521e-08 4.6075165e-08 -3.0441931 0 1188734 -3.0441931 -3.0441931 1.0896924e-10 1.3126178e-10 -1.9930474e-10 3.9495068e-10 -3.0441931 0 Loop time of 11.171 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 = -3.0441771155 -3.04419307858 -3.04419307858 Force two-norm initial, final = 0.00865366 1.40419e-11 Force max component initial, final = 0.00824533 3.13131e-12 Final line search alpha, max atom move = 0.5 1.56566e-12 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.933 | 10.933 | 10.933 | 0.0 | 97.87 Neigh | 0.004174 | 0.004174 | 0.004174 | 0.0 | 0.04 Comm | 0.064563 | 0.064563 | 0.064563 | 0.0 | 0.58 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 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: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146849 ave 146849 max 146849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146849 Ave neighs/atom = 1265.94 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188734 -3.0439357 -3.0439357 1.0097917 -0.36715485 0.33287438 3.0636557 -3.0439357 0 1188800 -3.0439406 -3.0439406 0.30875669 0.17924884 0.35695823 0.390063 -3.0439406 0 1188900 -3.0439407 -3.0439407 -0.023810758 0.013367566 -0.01232346 -0.072476379 -3.0439407 0 1189000 -3.0439407 -3.0439407 0.00075331633 0.00080468423 0.00041355949 0.0010417053 -3.0439407 0 1189089 -3.0439407 -3.0439407 -1.9800744e-06 -2.1915656e-06 -1.2535754e-06 -2.4950823e-06 -3.0439407 0 Loop time of 5.5999 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 = -3.04393568015 -3.04394068221 -3.04394068221 Force two-norm initial, final = 0.00443496 1.03632e-07 Force max component initial, final = 0.00420447 2.61089e-08 Final line search alpha, max atom move = 0.5 1.30545e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4827 | 5.4827 | 5.4827 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032298 | 0.032298 | 0.032298 | 0.0 | 0.58 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.01 Other | | 0.08447 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146854 ave 146854 max 146854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146854 Ave neighs/atom = 1265.98 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 : 1189089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189089 -3.0439293 -3.0439293 0.054059247 -0.010052359 0.022985772 0.14924433 -3.0439293 0 1189100 -3.0439302 -3.0439302 -0.035714132 -0.088903922 -0.031573946 0.013335473 -3.0439302 0 1189200 -3.0439304 -3.0439304 0.021317689 0.12304707 0.0013265241 -0.060420523 -3.0439304 0 1189300 -3.0439304 -3.0439304 0.00074380237 0.00084877953 -0.00026401752 0.0016466451 -3.0439304 0 1189400 -3.0439304 -3.0439304 -0.00017947693 -0.00012797662 -0.00018488963 -0.00022556455 -3.0439304 0 1189444 -3.0439304 -3.0439304 -3.158524e-09 -3.3187009e-07 9.1647922e-08 2.307466e-07 -3.0439304 0 Loop time of 5.56957 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 = -3.04392932368 -3.04393044742 -3.04393044742 Force two-norm initial, final = 0.000614743 1.04706e-08 Force max component initial, final = 0.000221423 3.05557e-09 Final line search alpha, max atom move = 0.5 1.52779e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4527 | 5.4527 | 5.4527 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032317 | 0.032317 | 0.032317 | 0.0 | 0.58 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.01 Other | | 0.08406 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146817 ave 146817 max 146817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146817 Ave neighs/atom = 1265.66 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 : 1189444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189444 -3.0441579 -3.0441579 -0.8718191 0.36323308 -0.28997067 -2.6887197 -3.0441579 0 1189500 -3.0441621 -3.0441621 -0.18514998 -0.074579428 -0.22636011 -0.25451042 -3.0441621 0 1189600 -3.0441621 -3.0441621 -0.0008681505 0.013685086 0.028405575 -0.044695113 -3.0441621 0 1189700 -3.0441622 -3.0441622 0.046033353 0.045005495 0.0706001 0.022494464 -3.0441622 0 1189800 -3.0441622 -3.0441622 0.0015014387 0.00078566544 0.0031356913 0.00058295942 -3.0441622 0 1189900 -3.0441622 -3.0441622 0.00018383754 0.0021858725 -0.0094525284 0.0078181685 -3.0441622 0 1190000 -3.0441622 -3.0441622 0.0031762233 0.0040254947 0.007339008 -0.0018358328 -3.0441622 0 1190100 -3.0441622 -3.0441622 -0.00017605403 -0.00014585498 -0.00025655506 -0.00012575206 -3.0441622 0 1190154 -3.0441622 -3.0441622 9.6488682e-08 1.4923733e-07 -3.548838e-07 4.9511251e-07 -3.0441622 0 Loop time of 11.1263 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 = -3.04415793149 -3.04416218546 -3.04416218546 Force two-norm initial, final = 0.00390568 4.56239e-08 Force max component initial, final = 0.0036902 9.83683e-09 Final line search alpha, max atom move = 0.5 4.91841e-09 Iterations, force evaluations = 710 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063856 | 0.063856 | 0.063856 | 0.0 | 0.57 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.01 Other | | 0.168 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146833 ave 146833 max 146833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146833 Ave neighs/atom = 1265.8 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 : 1190154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190154 -3.0446226 -3.0446226 -1.7748182 0.70028287 -0.57102853 -5.4537091 -3.0446226 0 1190200 -3.0446363 -3.0446363 0.019362567 -0.047529873 0.064461294 0.04115628 -3.0446363 0 1190300 -3.0446367 -3.0446367 -0.026472735 0.0030087248 -0.094134785 0.011707857 -3.0446367 0 1190400 -3.0446367 -3.0446367 -0.013369501 -0.019111965 0.0022301137 -0.023226652 -3.0446367 0 1190500 -3.0446367 -3.0446367 0.0020537116 0.00055499822 0.0024669515 0.0031391852 -3.0446367 0 1190600 -3.0446367 -3.0446367 0.00026798329 0.00043649837 0.00048676041 -0.00011930891 -3.0446367 0 1190700 -3.0446367 -3.0446367 -7.2888361e-05 -0.00012580753 -9.8198586e-05 5.3410384e-06 -3.0446367 0 1190800 -3.0446367 -3.0446367 0.00015732197 0.00020165813 0.00024386617 2.64416e-05 -3.0446367 0 1190857 -3.0446367 -3.0446367 5.0766817e-06 3.4375772e-06 6.5535217e-06 5.2389461e-06 -3.0446367 0 Loop time of 11.0162 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04462256772 -3.04463672535 -3.04463672535 Force two-norm initial, final = 0.0078482 3.54379e-08 Force max component initial, final = 0.00748459 8.99285e-09 Final line search alpha, max atom move = 0.5 4.49642e-09 Iterations, force evaluations = 703 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.782 | 10.782 | 10.782 | 0.0 | 97.87 Neigh | 0.004143 | 0.004143 | 0.004143 | 0.0 | 0.04 Comm | 0.063608 | 0.063608 | 0.063608 | 0.0 | 0.58 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.01 Other | | 0.1661 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146970 ave 146970 max 146970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146970 Ave neighs/atom = 1266.98 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 : 1190857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190857 -3.0453239 -3.0453239 -2.6296381 1.0323445 -0.85806086 -8.0631979 -3.0453239 0 1190900 -3.045352 -3.045352 -0.073979469 0.017409292 -0.20079124 -0.038556457 -3.045352 0 1191000 -3.0453541 -3.0453541 0.0026827285 -0.0039822034 0.018006568 -0.005976179 -3.0453541 0 1191100 -3.0453542 -3.0453542 0.015448584 0.018686889 -0.00033928427 0.027998148 -3.0453542 0 1191200 -3.0453542 -3.0453542 -0.0010818744 -0.00085673819 -0.0015115016 -0.00087738336 -3.0453542 0 1191224 -3.0453542 -3.0453542 -7.8404251e-05 -7.4955028e-05 -6.1596587e-05 -9.8661139e-05 -3.0453542 0 Loop time of 5.74579 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04532385745 -3.04535416295 -3.04535416295 Force two-norm initial, final = 0.0115915 4.18407e-07 Force max component initial, final = 0.0110643 1.35384e-07 Final line search alpha, max atom move = 0.5 6.76919e-08 Iterations, force evaluations = 367 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6213 | 5.6213 | 5.6213 | 0.0 | 97.83 Neigh | 0.004118 | 0.004118 | 0.004118 | 0.0 | 0.07 Comm | 0.033357 | 0.033357 | 0.033357 | 0.0 | 0.58 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Other | | 0.08654 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147006 ave 147006 max 147006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147006 Ave neighs/atom = 1267.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191224 -3.0462596 -3.0462596 -3.4477338 1.3071718 -1.1390099 -10.511363 -3.0462596 0 1191300 -3.0463075 -3.0463075 -0.19949153 0.5103813 -0.38767767 -0.72117821 -3.0463075 0 1191400 -3.0463107 -3.0463107 -0.20744828 -0.40916027 -0.1414431 -0.071741455 -3.0463107 0 1191500 -3.0463112 -3.0463112 0.077995254 0.20376335 0.03323211 -0.0030096999 -3.0463112 0 1191600 -3.0463114 -3.0463114 -0.0029463882 -0.0056981258 -0.015170659 0.01202962 -3.0463114 0 1191700 -3.0463114 -3.0463114 -0.0032755501 -0.0067518956 -0.0041817693 0.0011070145 -3.0463114 0 1191800 -3.0463114 -3.0463114 -0.0015451364 -0.0014566859 -0.0023065165 -0.0008722069 -3.0463114 0 1191836 -3.0463114 -3.0463114 3.2551322e-05 -1.6913385e-06 -7.2848667e-05 0.00017219397 -3.0463114 0 Loop time of 9.62097 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 = -3.04625956494 -3.0463113655 -3.0463113655 Force two-norm initial, final = 0.0151026 2.64795e-07 Force max component initial, final = 0.0144208 2.3624e-07 Final line search alpha, max atom move = 1 2.3624e-07 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4149 | 9.4149 | 9.4149 | 0.0 | 97.86 Neigh | 0.0041356 | 0.0041356 | 0.0041356 | 0.0 | 0.04 Comm | 0.055723 | 0.055723 | 0.055723 | 0.0 | 0.58 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.01 Other | | 0.1454 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147090 ave 147090 max 147090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147090 Ave neighs/atom = 1268.02 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191836 -3.0474196 -3.0474196 -4.1884259 1.5539523 -1.4218693 -12.697361 -3.0474196 0 1191900 -3.0474916 -3.0474916 0.47522049 0.89876693 0.13508356 0.39181099 -3.0474916 0 1192000 -3.0474957 -3.0474957 0.082346766 -0.13636813 0.43186003 -0.048451609 -3.0474957 0 1192100 -3.0474962 -3.0474962 0.024711575 -0.0032933501 0.051998998 0.025429076 -3.0474962 0 1192200 -3.0474963 -3.0474963 0.090636959 0.076651366 0.089520568 0.10573894 -3.0474963 0 1192300 -3.0474963 -3.0474963 -0.014691778 -0.019525207 -0.012272534 -0.012277594 -3.0474963 0 1192400 -3.0474963 -3.0474963 3.2489022e-05 0.00016891115 -9.4693181e-06 -6.1974762e-05 -3.0474963 0 1192500 -3.0474963 -3.0474963 8.5020247e-06 -1.6695752e-05 1.6404888e-05 2.5796938e-05 -3.0474963 0 1192541 -3.0474963 -3.0474963 4.47497e-07 4.0949544e-06 -1.1813719e-06 -1.5710915e-06 -3.0474963 0 Loop time of 11.1081 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 = -3.04741961164 -3.04749628828 -3.04749628828 Force two-norm initial, final = 0.0182454 7.60158e-09 Force max component initial, final = 0.0174152 5.61435e-09 Final line search alpha, max atom move = 0.5 2.80718e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 97.86 Neigh | 0.0041232 | 0.0041232 | 0.0041232 | 0.0 | 0.04 Comm | 0.064228 | 0.064228 | 0.064228 | 0.0 | 0.58 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.01 Other | | 0.1682 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147162 ave 147162 max 147162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147162 Ave neighs/atom = 1268.64 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 : 1192541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192541 -3.0487781 -3.0487781 -4.80573 1.7538533 -1.6825047 -14.488539 -3.0487781 0 1192600 -3.0488731 -3.0488731 -0.42653422 -1.2698666 0.2971531 -0.30688919 -3.0488731 0 1192700 -3.0488785 -3.0488785 0.073717041 -0.24578548 0.50014438 -0.033207782 -3.0488785 0 1192800 -3.0488793 -3.0488793 0.070606559 0.18560242 0.0078016483 0.018415611 -3.0488793 0 1192900 -3.0488794 -3.0488794 0.024769043 0.033248994 0.030666254 0.010391879 -3.0488794 0 1193000 -3.0488794 -3.0488794 0.016481536 0.046718322 0.023041797 -0.02031551 -3.0488794 0 1193100 -3.0488794 -3.0488794 -0.0001403122 0.00010324327 -0.00016463972 -0.00035954015 -3.0488794 0 1193200 -3.0488794 -3.0488794 -4.1053442e-07 -1.501839e-05 -1.0669276e-05 2.4456062e-05 -3.0488794 0 1193251 -3.0488794 -3.0488794 1.4082642e-08 9.0238641e-09 4.9927823e-08 -1.670376e-08 -3.0488794 0 Loop time of 11.2541 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 = -3.04877811346 -3.04887938988 -3.04887938988 Force two-norm initial, final = 0.0208247 2.25909e-09 Force max component initial, final = 0.0198656 4.92865e-10 Final line search alpha, max atom move = 0.5 2.46432e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.01 | 11.01 | 11.01 | 0.0 | 97.83 Neigh | 0.0081549 | 0.0081549 | 0.0081549 | 0.0 | 0.07 Comm | 0.065267 | 0.065267 | 0.065267 | 0.0 | 0.58 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.01 Other | | 0.1698 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147138 ave 147138 max 147138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147138 Ave neighs/atom = 1268.43 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 : 1193251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193251 -3.0502802 -3.0502802 -5.2049192 1.8706968 -1.9110743 -15.57438 -3.0502802 0 1193300 -3.0503877 -3.0503877 -0.74140801 -2.2333985 0.066270286 -0.057095815 -3.0503877 0 1193400 -3.0503966 -3.0503966 -0.00015552102 -0.42631442 0.2684492 0.15739866 -3.0503966 0 1193500 -3.0503986 -3.0503986 0.017905978 0.086430832 -0.27908374 0.24637084 -3.0503986 0 1193600 -3.050399 -3.050399 0.017314907 0.10536709 0.049363457 -0.10278582 -3.050399 0 1193700 -3.0503992 -3.0503992 0.030300021 0.045397154 0.0017983196 0.04370459 -3.0503992 0 1193800 -3.0503992 -3.0503992 -6.8084873e-05 -0.00011139532 3.5731095e-05 -0.00012859039 -3.0503992 0 1193900 -3.0503992 -3.0503992 1.3309503e-05 -4.7606289e-05 0.00015184103 -6.4306234e-05 -3.0503992 0 1193957 -3.0503992 -3.0503992 -4.0244032e-09 2.1496369e-07 -6.653571e-08 -1.6050119e-07 -3.0503992 0 Loop time of 11.1099 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 = -3.05028022962 -3.05039918069 -3.05039918069 Force two-norm initial, final = 0.0224028 6.15843e-09 Force max component initial, final = 0.0213467 1.519e-09 Final line search alpha, max atom move = 0.5 7.59502e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 97.83 Neigh | 0.0081627 | 0.0081627 | 0.0081627 | 0.0 | 0.07 Comm | 0.064315 | 0.064315 | 0.064315 | 0.0 | 0.58 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.01 Other | | 0.1673 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193957 -3.0518225 -3.0518225 -5.2250719 1.9305002 -2.0470811 -15.558635 -3.0518225 0 1194000 -3.0519323 -3.0519323 -0.2555901 0.63911592 -0.91011311 -0.49577312 -3.0519323 0 1194100 -3.0519411 -3.0519411 -0.23126754 -0.46564134 -0.63295323 0.40479196 -3.0519411 0 1194200 -3.0519426 -3.0519426 0.22541164 0.063496211 0.21551579 0.39722293 -3.0519426 0 1194300 -3.051943 -3.051943 -0.017868595 -0.087249314 0.07051933 -0.0368758 -3.051943 0 1194400 -3.051943 -3.051943 0.0055963046 0.0075181778 -0.0015637774 0.010834513 -3.051943 0 1194500 -3.0519431 -3.0519431 -0.0034291458 -0.0075702356 0.003963544 -0.006680746 -3.0519431 0 1194600 -3.0519431 -3.0519431 -0.00010649474 0.00012416226 -0.00071633544 0.00027268894 -3.0519431 0 1194700 -3.0519431 -3.0519431 0.0001225063 0.0004057804 -1.6374189e-05 -2.1887298e-05 -3.0519431 0 1194800 -3.0519431 -3.0519431 6.0395898e-05 4.3392236e-05 -2.2166302e-05 0.00015996176 -3.0519431 0 1194900 -3.0519431 -3.0519431 3.5129367e-06 -2.8703482e-06 8.2695642e-06 5.1395941e-06 -3.0519431 0 1194910 -3.0519431 -3.0519431 3.8541616e-06 1.7440414e-06 1.0212062e-05 -3.9361901e-07 -3.0519431 0 Loop time of 15.0041 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 = -3.05182254093 -3.05194305134 -3.05194305134 Force two-norm initial, final = 0.0224192 1.43815e-08 Force max component initial, final = 0.0213169 1.39874e-08 Final line search alpha, max atom move = 1 1.39874e-08 Iterations, force evaluations = 953 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.682 | 14.682 | 14.682 | 0.0 | 97.85 Neigh | 0.0082328 | 0.0082328 | 0.0082328 | 0.0 | 0.05 Comm | 0.086574 | 0.086574 | 0.086574 | 0.0 | 0.58 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.01 Other | | 0.2263 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147066 ave 147066 max 147066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147066 Ave neighs/atom = 1267.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194910 -3.0532337 -3.0532337 -4.6820972 1.8805364 -2.0356898 -13.891138 -3.0532337 0 1195000 -3.0533295 -3.0533295 -0.055264984 -0.93606532 0.051813879 0.71845649 -3.0533295 0 1195100 -3.0533314 -3.0533314 -0.084173625 -0.28164439 -0.050733059 0.079856571 -3.0533314 0 1195200 -3.0533315 -3.0533315 -0.028763541 -0.041742653 0.083576023 -0.12812399 -3.0533315 0 1195300 -3.0533316 -3.0533316 0.014935334 0.022821763 0.031279755 -0.0092955154 -3.0533316 0 1195400 -3.0533316 -3.0533316 0.0086267055 0.0092798931 0.0069796795 0.0096205439 -3.0533316 0 1195500 -3.0533316 -3.0533316 0.0012959855 0.0038470131 0.000489106 -0.00044816257 -3.0533316 0 1195600 -3.0533316 -3.0533316 0.00064378244 -0.001324491 0.00083360859 0.0024222297 -3.0533316 0 1195700 -3.0533316 -3.0533316 0.0007310721 -0.00068175971 0.00044528931 0.0024296867 -3.0533316 0 1195800 -3.0533316 -3.0533316 -4.5782745e-05 -5.0333244e-05 -6.9908124e-05 -1.7106866e-05 -3.0533316 0 1195900 -3.0533316 -3.0533316 1.3081947e-05 1.5905412e-05 -1.9970045e-06 2.5337433e-05 -3.0533316 0 1195968 -3.0533316 -3.0533316 -3.0368064e-08 -2.9029592e-08 -4.0854516e-08 -2.1220084e-08 -3.0533316 0 Loop time of 16.6899 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 = -3.05323367804 -3.05333156684 -3.05333156684 Force two-norm initial, final = 0.0200935 9.06298e-10 Force max component initial, final = 0.0190251 1.79891e-10 Final line search alpha, max atom move = 0.5 8.99455e-11 Iterations, force evaluations = 1058 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.333 | 16.333 | 16.333 | 0.0 | 97.86 Neigh | 0.008173 | 0.008173 | 0.008173 | 0.0 | 0.05 Comm | 0.096335 | 0.096335 | 0.096335 | 0.0 | 0.58 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.01 Other | | 0.2515 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147150 ave 147150 max 147150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147150 Ave neighs/atom = 1268.53 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 : 1195968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195968 -3.0542728 -3.0542728 -3.3905385 1.6954833 -1.8382731 -10.028826 -3.0542728 0 1196000 -3.0543201 -3.0543201 0.95507043 0.47584779 1.1722931 1.2170704 -3.0543201 0 1196100 -3.0543259 -3.0543259 -0.10656503 -0.25177434 0.31201751 -0.37993824 -3.0543259 0 1196200 -3.0543271 -3.0543271 0.0023059804 -0.19997256 0.048058253 0.15883224 -3.0543271 0 1196300 -3.0543272 -3.0543272 0.027738259 0.020737945 0.087812722 -0.025335888 -3.0543272 0 1196400 -3.0543273 -3.0543273 0.010684854 -0.0011240008 0.015035035 0.018143528 -3.0543273 0 1196500 -3.0543273 -3.0543273 -0.00019283673 -0.00023462235 -0.00014774703 -0.00019614082 -3.0543273 0 1196600 -3.0543273 -3.0543273 3.5794036e-05 3.2682049e-05 0.00013198471 -5.7284653e-05 -3.0543273 0 1196673 -3.0543273 -3.0543273 7.159142e-07 4.9247285e-06 -1.4466305e-06 -1.3303555e-06 -3.0543273 0 Loop time of 11.0934 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 = -3.05427279254 -3.05432733721 -3.05432733721 Force two-norm initial, final = 0.0146889 8.1174e-09 Force max component initial, final = 0.0137309 6.74018e-09 Final line search alpha, max atom move = 0.5 3.37009e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 97.83 Neigh | 0.0082111 | 0.0082111 | 0.0082111 | 0.0 | 0.07 Comm | 0.064301 | 0.064301 | 0.064301 | 0.0 | 0.58 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.01 Other | | 0.1675 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 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 : 1196673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196673 -3.0546811 -3.0546811 -1.2561032 1.3789781 -1.3496354 -3.7976524 -3.0546811 0 1196700 -3.0546955 -3.0546955 0.0016271396 0.23644365 -0.26841859 0.036856362 -3.0546955 0 1196800 -3.0546969 -3.0546969 -0.060631292 -0.089857048 -0.090463619 -0.0015732092 -3.0546969 0 1196900 -3.054697 -3.054697 -0.0094864399 -0.010937974 -0.011560268 -0.0059610777 -3.054697 0 1197000 -3.054697 -3.054697 -0.0023730415 0.0011849228 -0.00056783217 -0.007736215 -3.054697 0 1197100 -3.054697 -3.054697 0.00089628304 0.00078073743 0.00044953895 0.0014585727 -3.054697 0 1197148 -3.054697 -3.054697 -1.7434497e-08 -6.0255687e-07 2.7868003e-07 2.7157335e-07 -3.054697 0 Loop time of 7.48145 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05468107977 -3.05469697236 -3.05469697236 Force two-norm initial, final = 0.00621319 2.918e-08 Force max component initial, final = 0.00519835 6.68501e-09 Final line search alpha, max atom move = 0.5 3.34251e-09 Iterations, force evaluations = 475 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3256 | 7.3256 | 7.3256 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042825 | 0.042825 | 0.042825 | 0.0 | 0.57 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.01 Other | | 0.1124 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 1197148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197148 -3.0542988 -3.0542988 1.4353838 0.89413307 -0.66189147 4.0739098 -3.0542988 0 1197200 -3.0543158 -3.0543158 0.042627521 0.057780944 0.040247728 0.029853889 -3.0543158 0 1197300 -3.0543163 -3.0543163 -0.050387192 -0.023469482 -0.056157242 -0.071534853 -3.0543163 0 1197400 -3.0543164 -3.0543164 -0.019663923 -0.043788478 -0.012372475 -0.0028308145 -3.0543164 0 1197500 -3.0543164 -3.0543164 0.0039260189 0.004647886 0.0018666738 0.005263497 -3.0543164 0 1197600 -3.0543164 -3.0543164 -2.358825e-05 0.00081725784 -0.00022696721 -0.00066105538 -3.0543164 0 1197700 -3.0543164 -3.0543164 -8.4016103e-05 -6.7272925e-05 -0.00043126281 0.00024648743 -3.0543164 0 1197800 -3.0543164 -3.0543164 8.1872084e-05 0.00018447495 0.00011599064 -5.4849341e-05 -3.0543164 0 1197853 -3.0543164 -3.0543164 -7.3539468e-07 1.6102098e-05 -1.1795826e-06 -1.71287e-05 -3.0543164 0 Loop time of 11.0983 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 = -3.05429876591 -3.05431636764 -3.05431636764 Force two-norm initial, final = 0.0062566 3.67106e-08 Force max component initial, final = 0.00557604 2.34439e-08 Final line search alpha, max atom move = 0.5 1.1722e-08 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064044 | 0.064044 | 0.064044 | 0.0 | 0.58 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.01 Other | | 0.1683 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147178 ave 147178 max 147178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147178 Ave neighs/atom = 1268.78 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 : 1197853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197853 -3.0531752 -3.0531752 4.1088556 0.32913924 0.083386616 11.914041 -3.0531752 0 1197900 -3.0532419 -3.0532419 0.016492157 -0.10198848 0.13555972 0.015905232 -3.0532419 0 1198000 -3.0532436 -3.0532436 0.17002073 0.28804005 -0.147847 0.36986914 -3.0532436 0 1198100 -3.0532437 -3.0532437 -0.0084892275 -0.0071478886 -0.02536755 0.0070477557 -3.0532437 0 1198200 -3.0532438 -3.0532438 0.0012289342 -0.0060482931 0.00031923518 0.0094158606 -3.0532438 0 1198300 -3.0532438 -3.0532438 4.8290609e-05 -0.00014295494 -0.00018914478 0.00047697155 -3.0532438 0 1198400 -3.0532438 -3.0532438 -5.5185657e-05 7.1526813e-06 -6.8682519e-05 -0.00010402713 -3.0532438 0 1198417 -3.0532438 -3.0532438 0.00044991953 0.00054609209 0.00055630099 0.00024736551 -3.0532438 0 Loop time of 8.87307 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05317523195 -3.05324376063 -3.05324376063 Force two-norm initial, final = 0.0170076 1.12329e-06 Force max component initial, final = 0.0163084 7.61662e-07 Final line search alpha, max atom move = 1 7.61662e-07 Iterations, force evaluations = 564 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6745 | 8.6745 | 8.6745 | 0.0 | 97.76 Neigh | 0.013028 | 0.013028 | 0.013028 | 0.0 | 0.15 Comm | 0.051557 | 0.051557 | 0.051557 | 0.0 | 0.58 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.01 Other | | 0.1333 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147142 ave 147142 max 147142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147142 Ave neighs/atom = 1268.47 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 : 1198417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198417 -3.0515492 -3.0515492 6.107188 -0.32205544 0.68394705 17.959672 -3.0515492 0 1198500 -3.0516819 -3.0516819 0.43970849 0.74926157 0.24439019 0.32547371 -3.0516819 0 1198600 -3.0516858 -3.0516858 0.26974659 0.43419816 0.44093985 -0.065898232 -3.0516858 0 1198700 -3.0516859 -3.0516859 0.023112413 -0.0067686115 0.068109516 0.0079963355 -3.0516859 0 1198800 -3.051686 -3.051686 -0.0035524169 0.0059021825 0.0046838409 -0.021243274 -3.051686 0 1198900 -3.051686 -3.051686 -0.006824684 0.0072980541 -0.017057354 -0.010714752 -3.051686 0 1199000 -3.051686 -3.051686 0.00086509434 0.0095710857 0.00082847276 -0.0078042754 -3.051686 0 1199100 -3.051686 -3.051686 0.0050137818 0.012857279 0.0029395738 -0.00075550745 -3.051686 0 1199200 -3.051686 -3.051686 0.00091607335 0.0008386051 0.001582351 0.00032726394 -3.051686 0 1199300 -3.051686 -3.051686 -6.3505442e-05 -1.8314711e-05 -9.7593155e-05 -7.460846e-05 -3.051686 0 1199400 -3.051686 -3.051686 2.9720104e-05 -2.6957441e-05 4.2382904e-05 7.3734849e-05 -3.051686 0 1199500 -3.051686 -3.051686 -1.0612881e-07 6.2454049e-08 -4.7202764e-08 -3.336377e-07 -3.051686 0 1199600 -3.051686 -3.051686 -1.793151e-07 -2.4668055e-07 -1.9262153e-07 -9.8643233e-08 -3.051686 0 1199700 -3.051686 -3.051686 -9.8675293e-08 -1.1355945e-07 -1.2887775e-07 -5.3588684e-08 -3.051686 0 1199800 -3.051686 -3.051686 -9.3777871e-08 -9.6473581e-08 -1.0641061e-07 -7.844942e-08 -3.051686 0 1199823 -3.051686 -3.051686 -3.8091059e-09 -2.7955844e-09 -2.5236127e-09 -6.1081207e-09 -3.051686 0 Loop time of 22.1165 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 = -3.0515491872 -3.05168600276 -3.05168600276 Force two-norm initial, final = 0.025552 2.09932e-11 Force max component initial, final = 0.0245899 8.36248e-12 Final line search alpha, max atom move = 0.5 4.18124e-12 Iterations, force evaluations = 1406 2806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.642 | 21.642 | 21.642 | 0.0 | 97.85 Neigh | 0.012429 | 0.012429 | 0.012429 | 0.0 | 0.06 Comm | 0.12757 | 0.12757 | 0.12757 | 0.0 | 0.58 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 0.01 Other | | 0.333 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147075 ave 147075 max 147075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147075 Ave neighs/atom = 1267.89 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 : 1199823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199823 -3.0497101 -3.0497101 7.182854 -0.88572884 1.0624032 21.371887 -3.0497101 0 1199900 -3.0498903 -3.0498903 0.40608911 0.43434264 0.32331275 0.46061195 -3.0498903 0 1200000 -3.049893 -3.049893 0.076171465 -0.0084977779 0.075986029 0.16102615 -3.049893 0 1200100 -3.0498934 -3.0498934 -0.011633762 -0.076651448 -0.018180236 0.059930397 -3.0498934 0 1200200 -3.0498936 -3.0498936 -0.022291319 -0.0075345639 -0.040044434 -0.019294959 -3.0498936 0 1200300 -3.0498936 -3.0498936 -0.0071559472 -0.0080203333 -0.0047821779 -0.0086653303 -3.0498936 0 1200400 -3.0498936 -3.0498936 -0.0025729913 -0.007429166 0.00025185096 -0.00054165881 -3.0498936 0 1200500 -3.0498936 -3.0498936 -5.8303101e-05 -1.6782351e-05 -0.0001048578 -5.3269154e-05 -3.0498936 0 1200529 -3.0498936 -3.0498936 -3.2502594e-08 5.9704802e-07 -4.1218339e-08 -6.5333746e-07 -3.0498936 0 Loop time of 11.1073 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 = -3.04971006214 -3.04989357706 -3.04989357706 Force two-norm initial, final = 0.0304061 1.27018e-08 Force max component initial, final = 0.0292726 2.5364e-09 Final line search alpha, max atom move = 0.5 1.2682e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 97.79 Neigh | 0.012338 | 0.012338 | 0.012338 | 0.0 | 0.11 Comm | 0.064269 | 0.064269 | 0.064269 | 0.0 | 0.58 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.01 Other | | 0.1679 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147055 ave 147055 max 147055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147055 Ave neighs/atom = 1267.72 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 : 1200529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200529 -3.0478806 -3.0478806 7.3984978 -1.2848236 1.2154291 22.264888 -3.0478806 0 1200600 -3.0480698 -3.0480698 0.017891688 -0.17365971 -0.057063321 0.28439809 -3.0480698 0 1200700 -3.0480736 -3.0480736 0.20721849 0.15721545 0.78067249 -0.31623249 -3.0480736 0 1200800 -3.0480745 -3.0480745 0.076104137 0.025421726 0.087191272 0.11569941 -3.0480745 0 1200900 -3.0480746 -3.0480746 -0.0010406116 -0.00031244521 -0.003167811 0.00035842138 -3.0480746 0 1201000 -3.0480746 -3.0480746 9.8016877e-07 -0.00031556756 0.00027892351 3.9584551e-05 -3.0480746 0 1201100 -3.0480746 -3.0480746 -7.3897331e-07 1.356771e-05 -9.4906094e-06 -6.2940206e-06 -3.0480746 0 1201143 -3.0480746 -3.0480746 1.1367922e-05 1.3389658e-05 3.2643325e-06 1.7449774e-05 -3.0480746 0 Loop time of 9.64726 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 = -3.04788058187 -3.04807456357 -3.04807456357 Force two-norm initial, final = 0.0316912 3.08234e-08 Force max component initial, final = 0.0305091 2.39098e-08 Final line search alpha, max atom move = 1 2.39098e-08 Iterations, force evaluations = 614 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.432 | 9.432 | 9.432 | 0.0 | 97.77 Neigh | 0.01233 | 0.01233 | 0.01233 | 0.0 | 0.13 Comm | 0.056245 | 0.056245 | 0.056245 | 0.0 | 0.58 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.01 Other | | 0.146 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147022 ave 147022 max 147022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147022 Ave neighs/atom = 1267.43 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 : 1201143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201143 -3.0461909 -3.0461909 6.9892331 -1.5260799 1.2035704 21.290209 -3.0461909 0 1201200 -3.0463631 -3.0463631 0.3639837 -0.073362656 1.7172659 -0.55195212 -3.0463631 0 1201300 -3.0463659 -3.0463659 -0.20556201 -0.22094238 -0.094630957 -0.30111269 -3.0463659 0 1201400 -3.0463665 -3.0463665 -0.0078954362 0.11608913 -0.054013836 -0.0857616 -3.0463665 0 1201500 -3.0463667 -3.0463667 0.002768425 -0.030094733 -0.0057588683 0.044158876 -3.0463667 0 1201600 -3.0463667 -3.0463667 0.0053391867 0.0078818965 0.014342001 -0.0062063373 -3.0463667 0 1201700 -3.0463667 -3.0463667 0.0029438561 -0.0021092304 0.0042538934 0.0066869051 -3.0463667 0 1201800 -3.0463667 -3.0463667 0.00076872433 0.0019864988 0.000213138 0.00010653621 -3.0463667 0 1201900 -3.0463667 -3.0463667 0.0012763738 0.0010809385 0.001372134 0.0013760489 -3.0463667 0 1202000 -3.0463667 -3.0463667 -0.0003435205 -0.0003515235 -0.00037389316 -0.00030514485 -3.0463667 0 1202100 -3.0463667 -3.0463667 6.6645951e-05 5.6280137e-05 6.5994079e-05 7.7663638e-05 -3.0463667 0 1202106 -3.0463667 -3.0463667 -5.707765e-05 -5.6421093e-05 3.4243875e-05 -0.00014905573 -3.0463667 0 Loop time of 15.135 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0461909327 -3.04636672434 -3.04636672434 Force two-norm initial, final = 0.0303248 2.25591e-07 Force max component initial, final = 0.0291871 2.04335e-07 Final line search alpha, max atom move = 1 2.04335e-07 Iterations, force evaluations = 963 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.805 | 14.805 | 14.805 | 0.0 | 97.82 Neigh | 0.012554 | 0.012554 | 0.012554 | 0.0 | 0.08 Comm | 0.087924 | 0.087924 | 0.087924 | 0.0 | 0.58 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.01 Other | | 0.2286 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146878 ave 146878 max 146878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146878 Ave neighs/atom = 1266.19 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 : 1202106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202106 -3.047195 -3.047195 -3.1455326 -0.57791844 0.66127691 -9.5199562 -3.047195 0 1202200 -3.0472366 -3.0472366 -0.12046385 -0.063671928 -0.15021367 -0.14750596 -3.0472366 0 1202300 -3.0472366 -3.0472366 -0.010240324 -0.025031695 0.0073128937 -0.01300217 -3.0472366 0 1202400 -3.0472366 -3.0472366 -0.00039754766 -5.9513709e-05 -0.00083432048 -0.0002988088 -3.0472366 0 1202446 -3.0472366 -3.0472366 -0.00068307082 0.00029570362 -0.0018074817 -0.00053743444 -3.0472366 0 Loop time of 5.33622 on 1 procs for 340 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04719503668 -3.04723664817 -3.04723664817 Force two-norm initial, final = 0.0135548 2.62786e-06 Force max component initial, final = 0.013057 2.47838e-06 Final line search alpha, max atom move = 1 2.47838e-06 Iterations, force evaluations = 340 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2206 | 5.2206 | 5.2206 | 0.0 | 97.83 Neigh | 0.0041029 | 0.0041029 | 0.0041029 | 0.0 | 0.08 Comm | 0.030848 | 0.030848 | 0.030848 | 0.0 | 0.58 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Other | | 0.08025 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147026 ave 147026 max 147026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147026 Ave neighs/atom = 1267.47 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 : 1202446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202446 -3.0455838 -3.0455838 6.1823899 -1.6991869 1.3554595 18.890897 -3.0455838 0 1202500 -3.0457197 -3.0457197 -1.9974085 -1.1436792 -2.3533034 -2.4952429 -3.0457197 0 1202600 -3.045723 -3.045723 0.031013657 0.015146632 0.019172737 0.058721601 -3.045723 0 1202700 -3.0457231 -3.0457231 -0.048287512 -0.040437631 -0.031411826 -0.073013079 -3.0457231 0 1202800 -3.0457231 -3.0457231 -3.6104499e-05 -3.3062721e-07 -0.00013515417 2.7171301e-05 -3.0457231 0 1202900 -3.0457231 -3.0457231 7.9955517e-06 6.1504938e-05 8.0255569e-05 -0.00011777385 -3.0457231 0 1203000 -3.0457231 -3.0457231 -7.0782454e-06 -3.9335811e-05 -5.2339643e-06 2.3335039e-05 -3.0457231 0 1203018 -3.0457231 -3.0457231 8.9748195e-07 -6.1023877e-08 3.2638662e-07 2.4270831e-06 -3.0457231 0 Loop time of 8.94715 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04558380703 -3.04572307232 -3.04572307232 Force two-norm initial, final = 0.0269648 4.85522e-09 Force max component initial, final = 0.0259036 3.32797e-09 Final line search alpha, max atom move = 0.5 1.66398e-09 Iterations, force evaluations = 572 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7469 | 8.7469 | 8.7469 | 0.0 | 97.76 Neigh | 0.012329 | 0.012329 | 0.012329 | 0.0 | 0.14 Comm | 0.052181 | 0.052181 | 0.052181 | 0.0 | 0.58 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.01 Other | | 0.135 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146886 ave 146886 max 146886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146886 Ave neighs/atom = 1266.26 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 : 1203018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203018 -3.0443169 -3.0443169 5.3274539 -1.5729728 1.1659829 16.389352 -3.0443169 0 1203100 -3.0444216 -3.0444216 -0.47260192 -0.51258226 -0.51509115 -0.39013235 -3.0444216 0 1203200 -3.0444222 -3.0444222 0.027932953 -0.023700424 -0.031091583 0.13859087 -3.0444222 0 1203300 -3.0444223 -3.0444223 0.025780773 0.042215685 0.041699277 -0.0065726428 -3.0444223 0 1203400 -3.0444223 -3.0444223 0.00076122176 -0.0033712712 -0.00089535317 0.0065502897 -3.0444223 0 1203500 -3.0444223 -3.0444223 0.008306005 0.020057296 -0.0064481503 0.011308869 -3.0444223 0 1203600 -3.0444223 -3.0444223 0.00059985667 2.4947884e-05 0.0028772158 -0.0011025937 -3.0444223 0 1203700 -3.0444223 -3.0444223 7.1266109e-05 -0.00023857185 5.6865884e-06 0.00044668359 -3.0444223 0 1203741 -3.0444223 -3.0444223 -7.1120373e-06 -1.3598559e-05 -5.9213016e-05 5.1475463e-05 -3.0444223 0 Loop time of 11.3204 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 = -3.04431694193 -3.0444223398 -3.0444223398 Force two-norm initial, final = 0.0234018 2.94626e-07 Force max component initial, final = 0.0224826 8.12536e-08 Final line search alpha, max atom move = 0.5 4.06268e-08 Iterations, force evaluations = 723 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.071 | 11.071 | 11.071 | 0.0 | 97.79 Neigh | 0.012384 | 0.012384 | 0.012384 | 0.0 | 0.11 Comm | 0.06603 | 0.06603 | 0.06603 | 0.0 | 0.58 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.01 Other | | 0.1705 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146766 ave 146766 max 146766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146766 Ave neighs/atom = 1265.22 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 : 1203741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203741 -3.0432827 -3.0432827 4.3445091 -1.4013238 0.93642838 13.498423 -3.0432827 0 1203800 -3.0433533 -3.0433533 -0.15568841 -0.084286465 0.11188026 -0.49465902 -3.0433533 0 1203900 -3.0433548 -3.0433548 0.080580567 0.064660455 0.075250507 0.10183074 -3.0433548 0 1204000 -3.0433552 -3.0433552 -0.059084006 -0.061523008 -0.075285301 -0.040443709 -3.0433552 0 1204100 -3.0433552 -3.0433552 0.048807198 0.054520071 0.045575991 0.046325531 -3.0433552 0 1204200 -3.0433553 -3.0433553 0.0082812721 0.0068328284 0.011880286 0.0061307019 -3.0433553 0 1204300 -3.0433553 -3.0433553 0.0018567984 0.001723795 0.0021899528 0.0016566474 -3.0433553 0 1204400 -3.0433553 -3.0433553 0.00024435845 0.00037347886 0.00010619001 0.00025340648 -3.0433553 0 1204447 -3.0433553 -3.0433553 1.62225e-07 2.0854507e-06 3.5465158e-06 -5.1452916e-06 -3.0433553 0 Loop time of 11.1165 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 = -3.04328271522 -3.04335526815 -3.04335526815 Force two-norm initial, final = 0.0192865 6.36916e-08 Force max component initial, final = 0.0185237 1.20324e-08 Final line search alpha, max atom move = 0.5 6.01619e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.875 | 10.875 | 10.875 | 0.0 | 97.83 Neigh | 0.0083342 | 0.0083342 | 0.0083342 | 0.0 | 0.07 Comm | 0.064493 | 0.064493 | 0.064493 | 0.0 | 0.58 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.01 Other | | 0.1675 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146634 ave 146634 max 146634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146634 Ave neighs/atom = 1264.09 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 : 1204447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204447 -3.0424829 -3.0424829 3.3591913 -1.1269242 0.72635827 10.47814 -3.0424829 0 1204500 -3.0425259 -3.0425259 0.010887304 0.29242609 0.086809687 -0.34657387 -3.0425259 0 1204600 -3.0425273 -3.0425273 -0.20369361 -0.13485587 -0.28706187 -0.1891631 -3.0425273 0 1204700 -3.0425275 -3.0425275 0.0063699296 -0.014443123 0.0089955745 0.024557337 -3.0425275 0 1204800 -3.0425275 -3.0425275 -0.0017361645 0.03397785 -0.025466459 -0.013719885 -3.0425275 0 1204900 -3.0425275 -3.0425275 0.00061038289 5.0263755e-05 0.0012134243 0.00056746063 -3.0425275 0 1205000 -3.0425275 -3.0425275 1.2582486e-05 -2.8096619e-05 6.4932768e-05 9.1130817e-07 -3.0425275 0 1205100 -3.0425275 -3.0425275 -6.5229155e-08 -2.2201596e-07 3.2519359e-07 -2.988651e-07 -3.0425275 0 1205151 -3.0425275 -3.0425275 -6.8865378e-09 -6.2754308e-08 -5.2025865e-08 9.4120559e-08 -3.0425275 0 Loop time of 11.0652 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 = -3.04248286652 -3.04252754592 -3.04252754592 Force two-norm initial, final = 0.0149797 3.03797e-10 Force max component initial, final = 0.0143834 1.29199e-10 Final line search alpha, max atom move = 0.5 6.45996e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.825 | 10.825 | 10.825 | 0.0 | 97.83 Neigh | 0.0082719 | 0.0082719 | 0.0082719 | 0.0 | 0.07 Comm | 0.064241 | 0.064241 | 0.064241 | 0.0 | 0.58 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.01 Other | | 0.1671 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146598 ave 146598 max 146598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146598 Ave neighs/atom = 1263.78 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 : 1205151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205151 -3.0419147 -3.0419147 2.3775123 -0.82381319 0.50520751 7.4511426 -3.0419147 0 1205200 -3.0419371 -3.0419371 0.5398481 0.30553555 0.68929942 0.62470932 -3.0419371 0 1205300 -3.0419381 -3.0419381 0.064009519 0.023726995 0.080960645 0.087340918 -3.0419381 0 1205400 -3.0419381 -3.0419381 0.067247196 0.076028877 0.025521022 0.10019169 -3.0419381 0 1205500 -3.0419381 -3.0419381 0.009481957 0.012842414 -0.0048707195 0.020474177 -3.0419381 0 1205600 -3.0419381 -3.0419381 -0.0027662436 -0.0031655704 -0.0018887856 -0.0032443749 -3.0419381 0 1205700 -3.0419381 -3.0419381 -0.00041347455 -0.00044238634 -0.00023300436 -0.00056503295 -3.0419381 0 1205800 -3.0419381 -3.0419381 -5.4549603e-06 -5.394611e-06 -2.2881813e-06 -8.6820885e-06 -3.0419381 0 1205900 -3.0419381 -3.0419381 -1.8260956e-08 1.1834166e-07 -2.0531633e-07 3.2191802e-08 -3.0419381 0 1205977 -3.0419381 -3.0419381 -5.7649882e-08 -2.9057202e-08 1.5918237e-08 -1.5981068e-07 -3.0419381 0 Loop time of 12.9402 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 = -3.04191473154 -3.04193813991 -3.04193813991 Force two-norm initial, final = 0.0106609 2.27871e-10 Force max component initial, final = 0.0102307 2.19426e-10 Final line search alpha, max atom move = 1 2.19426e-10 Iterations, force evaluations = 826 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.664 | 12.664 | 12.664 | 0.0 | 97.87 Neigh | 0.004174 | 0.004174 | 0.004174 | 0.0 | 0.03 Comm | 0.074853 | 0.074853 | 0.074853 | 0.0 | 0.58 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.01 Other | | 0.1961 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146517 ave 146517 max 146517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146517 Ave neighs/atom = 1263.08 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205977 -3.0415745 -3.0415745 1.4256135 -0.48786806 0.29803321 4.4666753 -3.0415745 0 1206000 -3.041583 -3.041583 -0.35687782 -0.52990659 -0.69436744 0.15364057 -3.041583 0 1206100 -3.0415837 -3.0415837 -0.064726314 0.0069203591 -0.13280259 -0.068296711 -3.0415837 0 1206200 -3.0415837 -3.0415837 0.0012571634 0.00049122521 0.0018619903 0.0014182746 -3.0415837 0 1206266 -3.0415837 -3.0415837 1.4329878e-05 8.7035137e-05 -4.2187131e-05 -1.8583718e-06 -3.0415837 0 Loop time of 4.55626 on 1 procs for 289 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04157451102 -3.04158372045 -3.04158372045 Force two-norm initial, final = 0.00640504 1.75043e-07 Force max component initial, final = 0.00613401 1.19538e-07 Final line search alpha, max atom move = 1 1.19538e-07 Iterations, force evaluations = 289 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4607 | 4.4607 | 4.4607 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026314 | 0.026314 | 0.026314 | 0.0 | 0.58 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Other | | 0.06888 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146805 ave 146805 max 146805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146805 Ave neighs/atom = 1265.56 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 : 1206266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206266 -3.0414596 -3.0414596 0.48796605 -0.16529741 0.10599314 1.5232024 -3.0414596 0 1206300 -3.0414614 -3.0414614 -0.075490163 0.23040913 -0.060775078 -0.39610454 -3.0414614 0 1206400 -3.0414616 -3.0414616 0.033947885 0.047567975 0.016026864 0.038248817 -3.0414616 0 1206500 -3.0414617 -3.0414617 -0.013814266 0.0048022516 -0.061759228 0.015514178 -3.0414617 0 1206600 -3.0414617 -3.0414617 -0.015412818 0.019461247 -0.0069162729 -0.058783428 -3.0414617 0 1206689 -3.0414617 -3.0414617 -1.0282982e-05 -0.00011563094 7.7525685e-05 7.2563118e-06 -3.0414617 0 Loop time of 6.62052 on 1 procs for 423 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 = -3.04145963222 -3.04146169685 -3.04146169685 Force two-norm initial, final = 0.00224961 2.98962e-07 Force max component initial, final = 0.00209201 1.58818e-07 Final line search alpha, max atom move = 0.5 7.94088e-08 Iterations, force evaluations = 423 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4821 | 6.4821 | 6.4821 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038225 | 0.038225 | 0.038225 | 0.0 | 0.58 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.01 Other | | 0.0997 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146790 ave 146790 max 146790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146790 Ave neighs/atom = 1265.43 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 : 1206689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206689 -3.0415689 -3.0415689 -0.39596222 0.17695002 -0.072741413 -1.2920953 -3.0415689 0 1206700 -3.0415702 -3.0415702 0.23496065 -0.14531724 0.49073056 0.35946861 -3.0415702 0 1206800 -3.0415707 -3.0415707 0.013374999 0.055045404 -0.069222259 0.054301854 -3.0415707 0 1206900 -3.0415707 -3.0415707 -0.038632656 -0.0043737673 -0.020566604 -0.090957597 -3.0415707 0 1207000 -3.0415707 -3.0415707 0.026448531 -0.0092728967 0.039083492 0.049534998 -3.0415707 0 1207100 -3.0415707 -3.0415707 -0.00024283635 -0.0018782493 -3.96275e-06 0.001153703 -3.0415707 0 1207200 -3.0415707 -3.0415707 0.0001597485 0.0013159861 0.0010238003 -0.0018605408 -3.0415707 0 1207300 -3.0415707 -3.0415707 0.00025046386 0.00011086226 9.1393288e-05 0.00054913602 -3.0415707 0 1207400 -3.0415707 -3.0415707 -8.9746757e-05 -8.9345503e-05 -0.00011847567 -6.1419098e-05 -3.0415707 0 1207500 -3.0415707 -3.0415707 -3.6381774e-05 -1.6826338e-05 -2.3444918e-05 -6.8874066e-05 -3.0415707 0 1207600 -3.0415707 -3.0415707 1.014726e-06 -1.4489087e-06 4.3544578e-07 4.057641e-06 -3.0415707 0 1207700 -3.0415707 -3.0415707 -3.0821007e-10 1.0667183e-08 1.0337837e-08 -2.192965e-08 -3.0415707 0 1207725 -3.0415707 -3.0415707 -7.795397e-09 1.9218277e-09 -5.5294179e-09 -1.9778601e-08 -3.0415707 0 Loop time of 16.2473 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 = -3.04156893692 -3.04157074529 -3.04157074529 Force two-norm initial, final = 0.001933 3.35117e-11 Force max component initial, final = 0.00177467 2.71656e-11 Final line search alpha, max atom move = 1 2.71656e-11 Iterations, force evaluations = 1036 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.907 | 15.907 | 15.907 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093494 | 0.093494 | 0.093494 | 0.0 | 0.58 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.01 Other | | 0.2452 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146733 ave 146733 max 146733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146733 Ave neighs/atom = 1264.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207725 -3.0419036 -3.0419036 -1.3094351 0.46055616 -0.28128566 -4.1075759 -3.0419036 0 1207800 -3.0419118 -3.0419118 0.073524109 0.12993889 -0.15530688 0.24594032 -3.0419118 0 1207900 -3.0419119 -3.0419119 0.0039325953 0.013264756 0.0026352319 -0.0041022022 -3.0419119 0 1208000 -3.041912 -3.041912 0.0049058296 0.010267309 0.0041693566 0.00028082272 -3.041912 0 1208080 -3.041912 -3.041912 -8.5120982e-07 -1.8737357e-06 1.569671e-06 -2.2495647e-06 -3.041912 0 Loop time of 5.59185 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 = -3.04190364577 -3.04191195588 -3.04191195588 Force two-norm initial, final = 0.00589152 3.49794e-07 Force max component initial, final = 0.0056415 7.65402e-08 Final line search alpha, max atom move = 0.5 3.82701e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4747 | 5.4747 | 5.4747 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032131 | 0.032131 | 0.032131 | 0.0 | 0.57 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.01 Other | | 0.08459 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146696 ave 146696 max 146696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146696 Ave neighs/atom = 1264.62 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 : 1208080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208080 -3.0424665 -3.0424665 -2.1693576 0.74353936 -0.45704474 -6.7945674 -3.0424665 0 1208100 -3.0424852 -3.0424852 -0.0044512056 -0.020575102 -0.3879593 0.39518078 -3.0424852 0 1208200 -3.0424878 -3.0424878 -0.017084066 -0.0086645268 0.022715143 -0.065302814 -3.0424878 0 1208300 -3.0424878 -3.0424878 -0.0035002469 0.0068776192 0.012579037 -0.029957397 -3.0424878 0 1208400 -3.0424879 -3.0424879 -0.0015085074 0.015487077 0.011862993 -0.031875592 -3.0424879 0 1208500 -3.0424879 -3.0424879 0.00099629011 -0.0024169424 0.0033056658 0.002100147 -3.0424879 0 1208600 -3.0424879 -3.0424879 -0.0015831622 -0.0036187296 -0.00031764762 -0.00081310934 -3.0424879 0 1208700 -3.0424879 -3.0424879 5.1873872e-05 0.00031037221 0.001560166 -0.0017149166 -3.0424879 0 1208800 -3.0424879 -3.0424879 -9.9026441e-05 0.00031943086 -0.0010523459 0.00043583576 -3.0424879 0 1208814 -3.0424879 -3.0424879 -5.4792062e-05 6.0636416e-05 -0.00025337095 2.8358343e-05 -3.0424879 0 Loop time of 11.5027 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04246654497 -3.04248786036 -3.04248786036 Force two-norm initial, final = 0.00971715 4.75099e-07 Force max component initial, final = 0.00933095 3.47899e-07 Final line search alpha, max atom move = 0.5 1.73949e-07 Iterations, force evaluations = 734 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.258 | 11.258 | 11.258 | 0.0 | 97.87 Neigh | 0.0041039 | 0.0041039 | 0.0041039 | 0.0 | 0.04 Comm | 0.066266 | 0.066266 | 0.066266 | 0.0 | 0.58 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.01 Other | | 0.1733 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146812 ave 146812 max 146812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146812 Ave neighs/atom = 1265.62 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208814 -3.0432613 -3.0432613 -3.0014257 1.0061311 -0.63971933 -9.3706888 -3.0432613 0 1208900 -3.0433016 -3.0433016 0.15403591 0.17558461 0.25262412 0.03389901 -3.0433016 0 1209000 -3.0433017 -3.0433017 -0.0039569989 0.00097983711 -0.0020901253 -0.010760708 -3.0433017 0 1209100 -3.0433018 -3.0433018 -0.00016824843 -0.00021418454 -0.00033046844 3.9907682e-05 -3.0433018 0 1209169 -3.0433018 -3.0433018 -0.00014623268 0.00031434204 -0.0006042507 -0.0001487894 -3.0433018 0 Loop time of 5.58829 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 = energy tolerance Energy initial, next-to-last, final = -3.04326127418 -3.04330175365 -3.04330175365 Force two-norm initial, final = 0.0133923 9.61647e-07 Force max component initial, final = 0.0128665 8.29492e-07 Final line search alpha, max atom move = 1 8.29492e-07 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4669 | 5.4669 | 5.4669 | 0.0 | 97.83 Neigh | 0.0041327 | 0.0041327 | 0.0041327 | 0.0 | 0.07 Comm | 0.032375 | 0.032375 | 0.032375 | 0.0 | 0.58 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.00 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.01 Other | | 0.08447 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146902 ave 146902 max 146902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146902 Ave neighs/atom = 1266.4 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 : 1209169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209169 -3.0442898 -3.0442898 -3.8297416 1.1879179 -0.82091259 -11.85623 -3.0442898 0 1209200 -3.0443496 -3.0443496 0.0250889 0.55491206 -0.5210657 0.041420338 -3.0443496 0 1209300 -3.0443547 -3.0443547 -0.015268297 0.21107813 -0.10039966 -0.15648336 -3.0443547 0 1209400 -3.044355 -3.044355 -0.0035000496 -0.022130697 0.045105556 -0.033475008 -3.044355 0 1209500 -3.0443551 -3.0443551 0.0024519727 -0.015725309 0.00073313266 0.022348094 -3.0443551 0 1209600 -3.0443551 -3.0443551 0.0018588721 0.00034259478 -0.0010449619 0.0062789835 -3.0443551 0 1209700 -3.0443551 -3.0443551 -0.012010717 -0.010393244 -0.012367043 -0.013271865 -3.0443551 0 1209800 -3.0443551 -3.0443551 0.00028287479 0.00042522933 0.00040872809 1.4666963e-05 -3.0443551 0 1209900 -3.0443551 -3.0443551 0.00030476846 0.00053518809 0.00025316603 0.00012595127 -3.0443551 0 1209948 -3.0443551 -3.0443551 9.286262e-05 2.5897398e-05 -4.5079987e-05 0.00029777045 -3.0443551 0 Loop time of 12.2153 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04428984141 -3.04435506946 -3.04435506946 Force two-norm initial, final = 0.0169284 4.21799e-07 Force max component initial, final = 0.0162754 4.08762e-07 Final line search alpha, max atom move = 1 4.08762e-07 Iterations, force evaluations = 779 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.955 | 11.955 | 11.955 | 0.0 | 97.87 Neigh | 0.0041502 | 0.0041502 | 0.0041502 | 0.0 | 0.03 Comm | 0.070437 | 0.070437 | 0.070437 | 0.0 | 0.58 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.01 Other | | 0.1847 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147015 ave 147015 max 147015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147015 Ave neighs/atom = 1267.37 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 : 1209948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209948 -3.0455488 -3.0455488 -4.5845971 1.3403787 -0.99071439 -14.103456 -3.0455488 0 1210000 -3.0456385 -3.0456385 -1.4143097 -0.82641688 -1.3802573 -2.0362548 -3.0456385 0 1210100 -3.0456425 -3.0456425 0.096149878 0.057505688 0.13550698 0.095436963 -3.0456425 0 1210200 -3.0456426 -3.0456426 -0.016770124 -0.0451105 -0.01459255 0.0093926781 -3.0456426 0 1210300 -3.0456426 -3.0456426 -0.002256492 -0.00060161805 -0.0011498393 -0.0050180187 -3.0456426 0 1210400 -3.0456426 -3.0456426 0.0018876816 -0.0029280238 0.0053864333 0.0032046353 -3.0456426 0 1210500 -3.0456426 -3.0456426 7.6784847e-05 5.5540583e-05 6.5865028e-05 0.00010894893 -3.0456426 0 1210600 -3.0456426 -3.0456426 3.046328e-06 1.2561824e-06 2.0029782e-06 5.8798233e-06 -3.0456426 0 1210662 -3.0456426 -3.0456426 -1.6083737e-10 2.2913073e-08 -1.3095247e-08 -1.0300338e-08 -3.0456426 0 Loop time of 11.2455 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 = -3.04554878159 -3.04564260271 -3.04564260271 Force two-norm initial, final = 0.0201295 6.01854e-10 Force max component initial, final = 0.0193543 1.46295e-10 Final line search alpha, max atom move = 0.5 7.31476e-11 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.006 | 11.006 | 11.006 | 0.0 | 97.87 Neigh | 0.0041893 | 0.0041893 | 0.0041893 | 0.0 | 0.04 Comm | 0.064984 | 0.064984 | 0.064984 | 0.0 | 0.58 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.01 Other | | 0.1698 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147058 ave 147058 max 147058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147058 Ave neighs/atom = 1267.74 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 : 1210662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210662 -3.0470216 -3.0470216 -5.2290352 1.4189905 -1.1208972 -15.985199 -3.0470216 0 1210700 -3.0471383 -3.0471383 0.87573917 1.3058367 0.38258663 0.93879417 -3.0471383 0 1210800 -3.0471445 -3.0471445 0.21413632 0.30146173 0.073801777 0.26714545 -3.0471445 0 1210900 -3.0471446 -3.0471446 0.10090464 0.18750734 0.038978902 0.076227666 -3.0471446 0 1211000 -3.0471446 -3.0471446 0.0024178395 0.0087154354 0.0031213469 -0.0045832638 -3.0471446 0 1211100 -3.0471446 -3.0471446 -0.00023301523 -0.00088395275 -0.00049458027 0.00067948732 -3.0471446 0 1211200 -3.0471446 -3.0471446 -6.1267696e-05 -4.9749141e-05 -0.00012622968 -7.8242693e-06 -3.0471446 0 1211300 -3.0471446 -3.0471446 -0.00011319709 -0.00022740024 -6.1167284e-05 -5.1023736e-05 -3.0471446 0 1211377 -3.0471446 -3.0471446 2.0932725e-06 -1.0941055e-07 3.6915681e-06 2.6976599e-06 -3.0471446 0 Loop time of 11.2738 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 = -3.0470216049 -3.0471446396 -3.0471446396 Force two-norm initial, final = 0.0228074 1.3497e-08 Force max component initial, final = 0.0219287 5.06234e-09 Final line search alpha, max atom move = 0.5 2.53117e-09 Iterations, force evaluations = 715 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.034 | 11.034 | 11.034 | 0.0 | 97.87 Neigh | 0.0045338 | 0.0045338 | 0.0045338 | 0.0 | 0.04 Comm | 0.064977 | 0.064977 | 0.064977 | 0.0 | 0.58 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.01 Other | | 0.1697 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147142 ave 147142 max 147142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147142 Ave neighs/atom = 1268.47 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 : 1211377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211377 -3.0486678 -3.0486678 -5.7176205 1.3863683 -1.2256483 -17.313581 -3.0486678 0 1211400 -3.0487986 -3.0487986 -0.88455162 -1.7869008 -1.5934518 0.72669772 -3.0487986 0 1211500 -3.0488132 -3.0488132 -0.082932257 0.44477245 -0.21474808 -0.47882114 -3.0488132 0 1211600 -3.0488146 -3.0488146 -0.017159859 -0.10850345 -0.020341434 0.077365308 -3.0488146 0 1211700 -3.0488147 -3.0488147 0.021414486 0.064700697 0.039599078 -0.040056316 -3.0488147 0 1211800 -3.0488147 -3.0488147 -0.060770255 -0.089603589 -0.024290229 -0.068416948 -3.0488147 0 1211900 -3.0488147 -3.0488147 -0.0037229424 0.0024320135 -0.006695875 -0.0069049657 -3.0488147 0 1212000 -3.0488147 -3.0488147 -0.0043778956 0.0024870078 -0.00075198659 -0.014868708 -3.0488147 0 1212100 -3.0488147 -3.0488147 0.0007240278 -0.0033526119 -0.003046389 0.0085710843 -3.0488147 0 1212200 -3.0488147 -3.0488147 0.00070543696 -0.0026070468 -0.0034969837 0.0082203414 -3.0488147 0 1212300 -3.0488147 -3.0488147 0.00015518191 -0.00077917355 -0.00046113507 0.0017058544 -3.0488147 0 1212400 -3.0488147 -3.0488147 3.731305e-05 -8.301054e-05 -0.00013639625 0.00033134594 -3.0488147 0 1212431 -3.0488147 -3.0488147 -1.6703967e-06 -5.5748732e-06 -2.9931127e-06 3.5567956e-06 -3.0488147 0 Loop time of 16.5982 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 = -3.04866780366 -3.04881470603 -3.04881470603 Force two-norm initial, final = 0.0246916 5.13158e-08 Force max component initial, final = 0.0237413 1.12612e-08 Final line search alpha, max atom move = 0.5 5.63058e-09 Iterations, force evaluations = 1054 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.247 | 16.247 | 16.247 | 0.0 | 97.88 Neigh | 0.0042169 | 0.0042169 | 0.0042169 | 0.0 | 0.03 Comm | 0.095702 | 0.095702 | 0.095702 | 0.0 | 0.58 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.01 Other | | 0.2502 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147287 ave 147287 max 147287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147287 Ave neighs/atom = 1269.72 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212431 -3.0504044 -3.0504044 -5.9024441 1.2452682 -1.2506899 -17.70191 -3.0504044 0 1212500 -3.0505582 -3.0505582 -0.69902492 -1.044042 -0.40191129 -0.65112152 -3.0505582 0 1212600 -3.0505604 -3.0505604 -0.043773951 -0.16740661 0.025648073 0.01043668 -3.0505604 0 1212700 -3.0505605 -3.0505605 -0.00157861 0.0021391766 -0.015667863 0.0087928567 -3.0505605 0 1212800 -3.0505605 -3.0505605 -0.00017595676 0.00092671834 -0.00077752105 -0.00067706758 -3.0505605 0 1212900 -3.0505605 -3.0505605 -0.00029489063 -0.00012424161 -0.00091064279 0.00015021252 -3.0505605 0 1212991 -3.0505605 -3.0505605 4.1876325e-06 -6.8870987e-07 9.2966422e-06 3.9549653e-06 -3.0505605 0 Loop time of 8.80804 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05040438859 -3.0505604696 -3.0505604696 Force two-norm initial, final = 0.025235 1.39033e-08 Force max component initial, final = 0.0242632 1.27377e-08 Final line search alpha, max atom move = 1 1.27377e-08 Iterations, force evaluations = 560 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6192 | 8.6192 | 8.6192 | 0.0 | 97.86 Neigh | 0.0041571 | 0.0041571 | 0.0041571 | 0.0 | 0.05 Comm | 0.050864 | 0.050864 | 0.050864 | 0.0 | 0.58 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.01 Other | | 0.1331 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147064 ave 147064 max 147064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147064 Ave neighs/atom = 1267.79 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212991 -3.0520851 -3.0520851 -5.5943515 0.99647889 -1.1523152 -16.627218 -3.0520851 0 1213000 -3.0521923 -3.0521923 3.7605196 5.7051326 9.7187482 -4.1423219 -3.0521923 0 1213100 -3.0522246 -3.0522246 -0.14095632 -0.10505634 -0.2634956 -0.054317022 -3.0522246 0 1213200 -3.0522249 -3.0522249 -0.044662921 -0.10145426 -0.018090852 -0.014443651 -3.0522249 0 1213300 -3.0522249 -3.0522249 -0.028626219 -0.01803328 -0.083306728 0.01546135 -3.0522249 0 1213400 -3.0522249 -3.0522249 -0.0049127645 -0.0066046772 -0.011739928 0.0036063115 -3.0522249 0 1213500 -3.0522249 -3.0522249 0.00057023216 4.5666612e-05 -0.00015320308 0.001818233 -3.0522249 0 1213600 -3.0522249 -3.0522249 9.5897835e-06 1.0794078e-05 1.282087e-05 5.1544024e-06 -3.0522249 0 1213695 -3.0522249 -3.0522249 3.0458201e-08 8.5778544e-08 1.2099722e-07 -1.1540116e-07 -3.0522249 0 Loop time of 11.1015 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 = -3.0520851343 -3.05222493991 -3.05222493991 Force two-norm initial, final = 0.0236982 2.95669e-10 Force max component initial, final = 0.0227802 1.65717e-10 Final line search alpha, max atom move = 0.5 8.28583e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 97.88 Neigh | 0.00418 | 0.00418 | 0.00418 | 0.0 | 0.04 Comm | 0.063708 | 0.063708 | 0.063708 | 0.0 | 0.57 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.01 Other | | 0.1666 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147160 ave 147160 max 147160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147160 Ave neighs/atom = 1268.62 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213695 -3.053489 -3.053489 -4.5976495 0.59416296 -0.85548467 -13.531627 -3.053489 0 1213700 -3.0535529 -3.0535529 0.52688341 -1.1604538 3.7204981 -0.97939411 -3.0535529 0 1213800 -3.053584 -3.053584 -0.0088304636 -0.2508403 0.065805789 0.15854312 -3.053584 0 1213900 -3.0535842 -3.0535842 0.014249527 0.010769741 0.031113735 0.00086510581 -3.0535842 0 1214000 -3.0535842 -3.0535842 0.0034876778 0.0034754709 0.0032871735 0.0037003891 -3.0535842 0 1214100 -3.0535842 -3.0535842 -0.00073771438 0.00029306094 -0.0015048843 -0.0010013198 -3.0535842 0 1214190 -3.0535842 -3.0535842 -0.00025250653 -2.5629499e-05 -0.00044463149 -0.00028725862 -3.0535842 0 Loop time of 7.83934 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 = -3.05348900444 -3.05358422322 -3.05358422322 Force two-norm initial, final = 0.0192888 7.61481e-07 Force max component initial, final = 0.0185316 6.08762e-07 Final line search alpha, max atom move = 1 6.08762e-07 Iterations, force evaluations = 495 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6711 | 7.6711 | 7.6711 | 0.0 | 97.85 Neigh | 0.0041659 | 0.0041659 | 0.0041659 | 0.0 | 0.05 Comm | 0.045292 | 0.045292 | 0.045292 | 0.0 | 0.58 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.01 Other | | 0.1181 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 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 : 1214190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214190 -3.0543514 -3.0543514 -2.7923102 0.071970851 -0.34045237 -8.108449 -3.0543514 0 1214200 -3.0543829 -3.0543829 -0.5786525 -0.51987577 -0.49679666 -0.71928508 -3.0543829 0 1214300 -3.0543907 -3.0543907 -0.048638312 -0.057876926 -0.093590324 0.0055523135 -3.0543907 0 1214400 -3.0543911 -3.0543911 -0.030552707 0.023081544 -0.10791541 -0.0068242551 -3.0543911 0 1214500 -3.0543912 -3.0543912 0.061477995 0.093807336 0.043225966 0.047400683 -3.0543912 0 1214600 -3.0543912 -3.0543912 0.0010383016 0.00068712251 0.0021917788 0.00023600333 -3.0543912 0 1214700 -3.0543912 -3.0543912 -9.6321176e-05 -0.00028093647 0.00015690843 -0.00016493548 -3.0543912 0 1214773 -3.0543912 -3.0543912 2.9237875e-06 4.5732921e-06 4.6455754e-07 3.7335128e-06 -3.0543912 0 Loop time of 9.20249 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 = -3.05435135051 -3.05439116946 -3.05439116946 Force two-norm initial, final = 0.0116129 8.51177e-09 Force max component initial, final = 0.011101 6.25957e-09 Final line search alpha, max atom move = 1 6.25957e-09 Iterations, force evaluations = 583 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0059 | 9.0059 | 9.0059 | 0.0 | 97.86 Neigh | 0.0041792 | 0.0041792 | 0.0041792 | 0.0 | 0.05 Comm | 0.05304 | 0.05304 | 0.05304 | 0.0 | 0.58 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.01 Other | | 0.1387 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214773 -3.0544623 -3.0544623 -0.27610871 -0.46743218 0.37270785 -0.73360181 -3.0544623 0 1214800 -3.0544716 -3.0544716 0.092711751 -0.0032874772 -0.23841919 0.51984192 -3.0544716 0 1214900 -3.0544724 -3.0544724 -0.086886732 -0.13081844 -0.077586651 -0.052255102 -3.0544724 0 1215000 -3.0544727 -3.0544727 0.0083429954 0.049165629 0.0071880888 -0.031324732 -3.0544727 0 1215100 -3.0544727 -3.0544727 0.0043671107 -0.0029992369 0.0051573166 0.010943252 -3.0544727 0 1215200 -3.0544727 -3.0544727 -0.0026902081 -0.0038671216 -0.0095423357 0.0053388331 -3.0544727 0 1215300 -3.0544727 -3.0544727 -0.00094485424 -0.0011011083 -0.00058869046 -0.001144764 -3.0544727 0 1215400 -3.0544727 -3.0544727 -3.2829085e-06 1.7295283e-05 -4.1912454e-06 -2.2952764e-05 -3.0544727 0 1215464 -3.0544727 -3.0544727 -3.9177495e-05 -2.621986e-05 -3.3617355e-05 -5.7695269e-05 -3.0544727 0 Loop time of 10.9199 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05446228089 -3.05447265911 -3.05447265911 Force two-norm initial, final = 0.00219816 9.93714e-08 Force max component initial, final = 0.00100416 7.89744e-08 Final line search alpha, max atom move = 1 7.89744e-08 Iterations, force evaluations = 691 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.692 | 10.692 | 10.692 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06268 | 0.06268 | 0.06268 | 0.0 | 0.57 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.01 Other | | 0.1646 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147222 ave 147222 max 147222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147222 Ave neighs/atom = 1269.16 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 : 1215464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215464 -3.053793 -3.053793 2.4166759 -0.99660346 1.1125591 7.1340721 -3.053793 0 1215500 -3.0538215 -3.0538215 0.7701661 0.83237195 0.5075279 0.97059846 -3.0538215 0 1215600 -3.0538233 -3.0538233 -0.16390368 -0.088825135 -0.071445635 -0.33144026 -3.0538233 0 1215700 -3.0538237 -3.0538237 0.030592543 0.065738281 -0.085269431 0.11130878 -3.0538237 0 1215800 -3.0538238 -3.0538238 0.0098257672 0.029258056 0.082262133 -0.082042888 -3.0538238 0 1215900 -3.0538239 -3.0538239 -0.041435465 -0.0084593084 -0.051320634 -0.064526451 -3.0538239 0 1216000 -3.0538239 -3.0538239 0.00129526 0.0019481004 0.0014301594 0.00050752033 -3.0538239 0 1216100 -3.0538239 -3.0538239 9.8187262e-05 -0.00043214034 0.00015775675 0.00056894538 -3.0538239 0 1216200 -3.0538239 -3.0538239 -4.8721881e-06 -1.7655193e-05 1.989965e-05 -1.6861021e-05 -3.0538239 0 1216300 -3.0538239 -3.0538239 -3.1891906e-06 -4.522599e-06 -8.8446457e-06 3.799673e-06 -3.0538239 0 1216400 -3.0538239 -3.0538239 -1.4659442e-06 3.2330607e-07 -1.304547e-06 -3.4165918e-06 -3.0538239 0 1216409 -3.0538239 -3.0538239 9.1889453e-07 6.7261226e-07 3.1598967e-06 -1.0758253e-06 -3.0538239 0 Loop time of 14.8431 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0537929666 -3.05382387259 -3.05382387259 Force two-norm initial, final = 0.0104741 4.84101e-09 Force max component initial, final = 0.00976503 4.32564e-09 Final line search alpha, max atom move = 1 4.32564e-09 Iterations, force evaluations = 945 1881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.529 | 14.529 | 14.529 | 0.0 | 97.89 Neigh | 0.0041401 | 0.0041401 | 0.0041401 | 0.0 | 0.03 Comm | 0.085678 | 0.085678 | 0.085678 | 0.0 | 0.58 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.01 Other | | 0.2229 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147210 ave 147210 max 147210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147210 Ave neighs/atom = 1269.05 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 : 1216409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216409 -3.0525263 -3.0525263 4.6473331 -1.4747501 1.6850633 13.731686 -3.0525263 0 1216500 -3.0526095 -3.0526095 -0.26683495 -0.32605635 -0.040009783 -0.43443872 -3.0526095 0 1216600 -3.0526106 -3.0526106 -0.16391227 -0.092922732 -0.2010179 -0.19779617 -3.0526106 0 1216700 -3.0526107 -3.0526107 -0.073331354 -0.094427069 -0.10296448 -0.022602509 -3.0526107 0 1216800 -3.0526107 -3.0526107 -0.01554577 -0.021612445 -0.010929447 -0.014095417 -3.0526107 0 1216900 -3.0526107 -3.0526107 0.0012069525 0.0070087454 0.00078029037 -0.0041681783 -3.0526107 0 1217000 -3.0526107 -3.0526107 0.0013290039 0.0018901075 0.00029656881 0.0018003355 -3.0526107 0 1217100 -3.0526107 -3.0526107 -7.6165242e-07 3.8188706e-06 -1.8460302e-05 1.2356475e-05 -3.0526107 0 1217119 -3.0526107 -3.0526107 2.8762662e-08 1.3956242e-07 1.5988316e-08 -6.9262753e-08 -3.0526107 0 Loop time of 11.2092 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 = -3.05252625435 -3.05261071603 -3.05261071603 Force two-norm initial, final = 0.0197805 9.61869e-09 Force max component initial, final = 0.0187985 2.11502e-09 Final line search alpha, max atom move = 0.5 1.05751e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.963 | 10.963 | 10.963 | 0.0 | 97.80 Neigh | 0.01251 | 0.01251 | 0.01251 | 0.0 | 0.11 Comm | 0.064959 | 0.064959 | 0.064959 | 0.0 | 0.58 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 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: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 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 : 1217119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217119 -3.0509453 -3.0509453 6.0088341 -1.8127357 1.9961436 17.843094 -3.0509453 0 1217200 -3.0510766 -3.0510766 -0.24513392 0.0047376064 0.053063887 -0.79320325 -3.0510766 0 1217300 -3.0510775 -3.0510775 0.015796763 -0.045027407 -0.00084920812 0.093266905 -3.0510775 0 1217400 -3.0510776 -3.0510776 0.00045035307 0.0086887237 0.00088426104 -0.0082219255 -3.0510776 0 1217474 -3.0510776 -3.0510776 -8.3398989e-08 -7.3720027e-07 3.5385454e-07 1.3314876e-07 -3.0510776 0 Loop time of 5.62078 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 = -3.05094528434 -3.05107756029 -3.05107756029 Force two-norm initial, final = 0.0256137 3.52762e-08 Force max component initial, final = 0.0244338 7.0915e-09 Final line search alpha, max atom move = 0.5 3.54575e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4913 | 5.4913 | 5.4913 | 0.0 | 97.70 Neigh | 0.01255 | 0.01255 | 0.01255 | 0.0 | 0.22 Comm | 0.03264 | 0.03264 | 0.03264 | 0.0 | 0.58 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.01 Other | | 0.08388 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147086 ave 147086 max 147086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147086 Ave neighs/atom = 1267.98 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 : 1217474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217474 -3.0492981 -3.0492981 6.5025665 -1.9803609 2.0495358 19.438525 -3.0492981 0 1217500 -3.0494398 -3.0494398 1.197963 3.5042872 2.9858485 -2.8962467 -3.0494398 0 1217600 -3.0494493 -3.0494493 0.068111338 0.052541415 0.056623224 0.095169375 -3.0494493 0 1217700 -3.0494495 -3.0494495 -0.00093176681 -0.021454389 -0.016856217 0.035515306 -3.0494495 0 1217800 -3.0494496 -3.0494496 -0.0063548354 -0.0043355191 -0.005791692 -0.0089372951 -3.0494496 0 1217900 -3.0494496 -3.0494496 2.985702e-05 3.3067123e-05 0.00030686404 -0.0002503601 -3.0494496 0 1218000 -3.0494496 -3.0494496 -2.5808467e-05 7.2893317e-05 -0.00010393826 -4.6380463e-05 -3.0494496 0 1218100 -3.0494496 -3.0494496 -9.28211e-08 9.4121143e-08 1.8745643e-08 -3.9133009e-07 -3.0494496 0 1218184 -3.0494496 -3.0494496 7.5946815e-11 3.1418104e-10 -1.6873595e-12 -8.4653232e-11 -3.0494496 0 Loop time of 11.2045 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 = -3.04929806499 -3.04944955176 -3.04944955176 Force two-norm initial, final = 0.0278665 2.21483e-11 Force max component initial, final = 0.0266283 4.44438e-12 Final line search alpha, max atom move = 0.5 2.22219e-12 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.958 | 10.958 | 10.958 | 0.0 | 97.80 Neigh | 0.012461 | 0.012461 | 0.012461 | 0.0 | 0.11 Comm | 0.064617 | 0.064617 | 0.064617 | 0.0 | 0.58 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 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: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147062 ave 147062 max 147062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147062 Ave neighs/atom = 1267.78 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 : 1218184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218184 -3.0477436 -3.0477436 6.2846909 -1.9937493 1.9064 18.941422 -3.0477436 0 1218200 -3.0478704 -3.0478704 0.3378501 0.090845978 0.47278693 0.4499174 -3.0478704 0 1218300 -3.0478859 -3.0478859 -0.03056974 -0.03391319 0.03809521 -0.095891241 -3.0478859 0 1218400 -3.0478861 -3.0478861 0.063254808 0.070637255 0.048530856 0.070596312 -3.0478861 0 1218500 -3.0478861 -3.0478861 -0.013143285 -0.018898141 -0.036204252 0.015672538 -3.0478861 0 1218600 -3.0478861 -3.0478861 0.00094894751 0.0029867889 0.0036936453 -0.0038335917 -3.0478861 0 1218700 -3.0478861 -3.0478861 0.0002483477 0.00048671287 0.00011669298 0.00014163725 -3.0478861 0 1218759 -3.0478861 -3.0478861 -1.5663273e-05 -3.1007063e-05 9.1223305e-06 -2.5105085e-05 -3.0478861 0 Loop time of 9.06937 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04774357207 -3.04788614424 -3.04788614424 Force two-norm initial, final = 0.0271468 5.67964e-08 Force max component initial, final = 0.0259578 4.25144e-08 Final line search alpha, max atom move = 1 4.25144e-08 Iterations, force evaluations = 575 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8665 | 8.8665 | 8.8665 | 0.0 | 97.76 Neigh | 0.012477 | 0.012477 | 0.012477 | 0.0 | 0.14 Comm | 0.052771 | 0.052771 | 0.052771 | 0.0 | 0.58 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.01 Other | | 0.1368 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147006 ave 147006 max 147006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147006 Ave neighs/atom = 1267.29 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 : 1218759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218759 -3.0463657 -3.0463657 5.6667218 -1.8798466 1.6735232 17.206489 -3.0463657 0 1218800 -3.0464774 -3.0464774 0.29627096 0.80715158 -0.38786604 0.46952735 -3.0464774 0 1218900 -3.0464831 -3.0464831 0.013643114 -0.097615399 0.082006803 0.056537939 -3.0464831 0 1219000 -3.0464831 -3.0464831 0.032942847 0.07453714 0.024607192 -0.00031579304 -3.0464831 0 1219100 -3.0464831 -3.0464831 0.00195681 5.8020988e-05 0.0030813765 0.0027310325 -3.0464831 0 1219200 -3.0464831 -3.0464831 -4.7460282e-05 -0.00015116669 -6.8511675e-05 7.7297524e-05 -3.0464831 0 1219274 -3.0464831 -3.0464831 -1.2490927e-05 -2.8235615e-05 -2.4345229e-05 1.5108064e-05 -3.0464831 0 Loop time of 8.10775 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 = -3.04636567457 -3.04648311591 -3.04648311591 Force two-norm initial, final = 0.0246575 6.87434e-08 Force max component initial, final = 0.0235897 3.87279e-08 Final line search alpha, max atom move = 1 3.87279e-08 Iterations, force evaluations = 515 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9253 | 7.9253 | 7.9253 | 0.0 | 97.75 Neigh | 0.012426 | 0.012426 | 0.012426 | 0.0 | 0.15 Comm | 0.047147 | 0.047147 | 0.047147 | 0.0 | 0.58 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.01 Other | | 0.1222 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146890 ave 146890 max 146890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146890 Ave neighs/atom = 1266.29 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 : 1219274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219274 -3.0452036 -3.0452036 4.8214497 -1.6598293 1.3984066 14.725772 -3.0452036 0 1219300 -3.0452846 -3.0452846 0.28760447 0.81820705 0.71916592 -0.67455956 -3.0452846 0 1219400 -3.0452903 -3.0452903 0.044183666 -0.022425966 -0.012085697 0.16706266 -3.0452903 0 1219500 -3.0452903 -3.0452903 -0.05854596 -0.1088567 -0.10117429 0.034393109 -3.0452903 0 1219600 -3.0452903 -3.0452903 -0.0037301499 -0.0035776657 -0.0033260208 -0.0042867631 -3.0452903 0 1219700 -3.0452903 -3.0452903 1.8416729e-05 -4.5043724e-05 0.00054078619 -0.00044049228 -3.0452903 0 1219800 -3.0452903 -3.0452903 -5.6058743e-05 -2.5073352e-05 -4.9806463e-05 -9.3296414e-05 -3.0452903 0 1219900 -3.0452903 -3.0452903 -3.2240972e-06 -6.7041498e-06 -2.9544634e-06 -1.3678379e-08 -3.0452903 0 1220000 -3.0452903 -3.0452903 3.5347679e-07 5.7963418e-07 7.3348481e-07 -2.5268862e-07 -3.0452903 0 1220046 -3.0452903 -3.0452903 -3.52254e-07 -9.9187035e-07 -1.2129532e-06 1.1480616e-06 -3.0452903 0 Loop time of 12.1403 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 = -3.04520357845 -3.04529032919 -3.04529032919 Force two-norm initial, final = 0.0211048 2.67708e-09 Force max component initial, final = 0.0201963 1.66404e-09 Final line search alpha, max atom move = 1 1.66404e-09 Iterations, force evaluations = 772 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.872 | 11.872 | 11.872 | 0.0 | 97.79 Neigh | 0.01255 | 0.01255 | 0.01255 | 0.0 | 0.10 Comm | 0.070964 | 0.070964 | 0.070964 | 0.0 | 0.58 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.01 Other | | 0.1836 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146746 ave 146746 max 146746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146746 Ave neighs/atom = 1265.05 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 : 1220046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220046 -3.0442725 -3.0442725 3.8694838 -1.3844271 1.0990899 11.893789 -3.0442725 0 1220100 -3.044326 -3.044326 -0.42639823 -0.45755578 -0.66974174 -0.15189719 -3.044326 0 1220200 -3.0443282 -3.0443282 -0.20583158 0.039638685 -0.22560921 -0.43152422 -3.0443282 0 1220300 -3.0443291 -3.0443291 -0.21087461 -0.19812632 -0.10581137 -0.32868615 -3.0443291 0 1220400 -3.0443297 -3.0443297 -0.16452252 -0.17388156 -0.13935157 -0.18033444 -3.0443297 0 1220500 -3.04433 -3.04433 -0.0017016262 -0.0021197345 0.0066804918 -0.0096656358 -3.04433 0 1220600 -3.04433 -3.04433 -0.0019776731 -0.0012743833 -0.0027437973 -0.0019148388 -3.04433 0 1220700 -3.04433 -3.04433 -0.0011631521 -0.00030552011 -0.0028454255 -0.00033851056 -3.04433 0 1220752 -3.04433 -3.04433 -7.6427049e-06 -7.2505488e-06 -9.6029899e-06 -6.0745762e-06 -3.04433 0 Loop time of 11.1109 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 = -3.04427254695 -3.04432999966 -3.04432999966 Force two-norm initial, final = 0.0170499 2.31467e-07 Force max component initial, final = 0.0163176 5.63658e-08 Final line search alpha, max atom move = 0.5 2.81829e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 97.83 Neigh | 0.0084028 | 0.0084028 | 0.0084028 | 0.0 | 0.08 Comm | 0.064238 | 0.064238 | 0.064238 | 0.0 | 0.58 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.01 Other | | 0.1679 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146738 ave 146738 max 146738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146738 Ave neighs/atom = 1264.98 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 : 1220752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220752 -3.0435764 -3.0435764 2.8729174 -1.0714548 0.80058952 8.8896174 -3.0435764 0 1220800 -3.0436082 -3.0436082 -0.1789724 -0.22541992 -0.15303089 -0.15846639 -3.0436082 0 1220900 -3.0436095 -3.0436095 0.068829392 0.027770547 0.065259295 0.11345833 -3.0436095 0 1221000 -3.0436095 -3.0436095 -0.054582837 -0.046634864 -0.0033058295 -0.11380782 -3.0436095 0 1221100 -3.0436096 -3.0436096 0.0098038333 -0.0045128453 0.0091341302 0.024790215 -3.0436096 0 1221200 -3.0436096 -3.0436096 0.00059270472 0.00015115227 0.0012139348 0.00041302708 -3.0436096 0 1221300 -3.0436096 -3.0436096 0.00072058595 -0.00039368597 0.0020271028 0.00052834102 -3.0436096 0 1221400 -3.0436096 -3.0436096 0.0001235846 -0.00015491717 0.00076592244 -0.00024025148 -3.0436096 0 1221463 -3.0436096 -3.0436096 4.1877397e-09 -5.577543e-08 1.0784036e-07 -3.9501709e-08 -3.0436096 0 Loop time of 11.2128 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 = -3.04357644415 -3.04360955679 -3.04360955679 Force two-norm initial, final = 0.0127538 1.52864e-08 Force max component initial, final = 0.0121994 4.0696e-09 Final line search alpha, max atom move = 0.5 2.0348e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.969 | 10.969 | 10.969 | 0.0 | 97.83 Neigh | 0.0082343 | 0.0082343 | 0.0082343 | 0.0 | 0.07 Comm | 0.064908 | 0.064908 | 0.064908 | 0.0 | 0.58 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.01 Other | | 0.1695 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146787 ave 146787 max 146787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146787 Ave neighs/atom = 1265.41 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 : 1221463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221463 -3.0431142 -3.0431142 1.9129072 -0.71190181 0.53718347 5.9134399 -3.0431142 0 1221500 -3.0431286 -3.0431286 -0.055238129 -0.25700547 0.58530532 -0.49401423 -3.0431286 0 1221600 -3.0431296 -3.0431296 0.0053584314 -0.015261802 0.051332713 -0.019995618 -3.0431296 0 1221700 -3.0431296 -3.0431296 0.015435337 0.022276179 -0.0017714604 0.025801293 -3.0431296 0 1221800 -3.0431296 -3.0431296 -0.0016938632 -0.0022373307 -0.0062305147 0.0033862559 -3.0431296 0 1221881 -3.0431296 -3.0431296 -7.113164e-05 0.00016013294 0.00012110387 -0.00049463173 -3.0431296 0 Loop time of 6.57506 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04311422653 -3.04312964329 -3.04312964329 Force two-norm initial, final = 0.0084939 8.22323e-07 Force max component initial, final = 0.00811679 6.7893e-07 Final line search alpha, max atom move = 0.5 3.39465e-07 Iterations, force evaluations = 418 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4331 | 6.4331 | 6.4331 | 0.0 | 97.84 Neigh | 0.0041869 | 0.0041869 | 0.0041869 | 0.0 | 0.06 Comm | 0.03795 | 0.03795 | 0.03795 | 0.0 | 0.58 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.01 Other | | 0.09929 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146833 ave 146833 max 146833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146833 Ave neighs/atom = 1265.8 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 : 1221881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221881 -3.0428841 -3.0428841 0.96884286 -0.33815393 0.26695282 2.9777297 -3.0428841 0 1221900 -3.0428883 -3.0428883 0.37822928 0.52924413 0.52886889 0.07657481 -3.0428883 0 1222000 -3.0428888 -3.0428888 0.010568881 0.0015139827 0.0057689193 0.024423741 -3.0428888 0 1222100 -3.0428888 -3.0428888 -0.0040746042 -0.0037298352 -0.0032113801 -0.0052825974 -3.0428888 0 1222200 -3.0428888 -3.0428888 9.9061065e-05 0.00018529916 0.00017448914 -6.2605109e-05 -3.0428888 0 1222243 -3.0428888 -3.0428888 -5.1288095e-06 -2.1770889e-05 -2.7004537e-05 3.3388997e-05 -3.0428888 0 Loop time of 5.67748 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 = -3.04288406969 -3.04288880855 -3.04288880855 Force two-norm initial, final = 0.00430061 8.82301e-08 Force max component initial, final = 0.00408781 4.58362e-08 Final line search alpha, max atom move = 0.5 2.29181e-08 Iterations, force evaluations = 362 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5591 | 5.5591 | 5.5591 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032631 | 0.032631 | 0.032631 | 0.0 | 0.57 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Other | | 0.0853 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146830 ave 146830 max 146830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146830 Ave neighs/atom = 1265.78 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 : 1222243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222243 -3.0428846 -3.0428846 0.028257021 0.011789798 0.0084939627 0.064487301 -3.0428846 0 1222300 -3.0428856 -3.0428856 0.022713989 0.047096371 0.047006661 -0.025961066 -3.0428856 0 1222400 -3.0428857 -3.0428857 0.017615935 -0.0033434447 0.041294586 0.014896664 -3.0428857 0 1222500 -3.0428857 -3.0428857 0.0051535784 -0.0055772603 0.012797819 0.0082401767 -3.0428857 0 1222600 -3.0428857 -3.0428857 -0.00027222754 -0.0014223585 -0.0010924846 0.0016981605 -3.0428857 0 1222700 -3.0428857 -3.0428857 -0.00052168362 -0.0010533148 -0.0011877484 0.00067601237 -3.0428857 0 1222800 -3.0428857 -3.0428857 0.00032019184 0.0004933066 0.00043002214 3.7246784e-05 -3.0428857 0 1222900 -3.0428857 -3.0428857 -0.00013287644 -0.00022239835 -0.00012102968 -5.5201301e-05 -3.0428857 0 1222946 -3.0428857 -3.0428857 7.3935548e-05 6.3984196e-05 6.9905667e-05 8.791678e-05 -3.0428857 0 Loop time of 11.0556 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04288457253 -3.0428856754 -3.0428856754 Force two-norm initial, final = 0.000577402 3.73366e-07 Force max component initial, final = 0.000208459 1.207e-07 Final line search alpha, max atom move = 0.5 6.03502e-08 Iterations, force evaluations = 703 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.824 | 10.824 | 10.824 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063685 | 0.063685 | 0.063685 | 0.0 | 0.58 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.01 Other | | 0.1671 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146789 ave 146789 max 146789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146789 Ave neighs/atom = 1265.42 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 : 1222946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222946 -3.0431158 -3.0431158 -0.88267485 0.34994161 -0.23924329 -2.7587229 -3.0431158 0 1223000 -3.04312 -3.04312 0.087364478 0.13572082 0.066902817 0.0594698 -3.04312 0 1223100 -3.0431201 -3.0431201 -0.0084746086 -0.057671991 -0.02593757 0.058185735 -3.0431201 0 1223200 -3.0431201 -3.0431201 -0.0080512387 -0.008467907 0.011557209 -0.027243018 -3.0431201 0 1223300 -3.0431201 -3.0431201 0.00029097565 0.0017155975 -0.00061535092 -0.0002273196 -3.0431201 0 1223400 -3.0431202 -3.0431202 0.014612892 0.012630182 0.025578131 0.0056303642 -3.0431202 0 1223500 -3.0431202 -3.0431202 -0.00039621634 -0.00070139293 -0.0010212871 0.00053403105 -3.0431202 0 1223600 -3.0431202 -3.0431202 -2.9087299e-05 2.2739856e-05 2.5803956e-05 -0.00013580571 -3.0431202 0 1223652 -3.0431202 -3.0431202 -4.6884526e-08 -2.5734478e-07 5.804796e-08 5.8643245e-08 -3.0431202 0 Loop time of 11.0778 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 = -3.04311576198 -3.04312015767 -3.04312015767 Force two-norm initial, final = 0.00399302 2.96342e-08 Force max component initial, final = 0.00378744 6.35815e-09 Final line search alpha, max atom move = 0.5 3.17908e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.845 | 10.845 | 10.845 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064112 | 0.064112 | 0.064112 | 0.0 | 0.58 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.01 Other | | 0.1682 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146761 ave 146761 max 146761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146761 Ave neighs/atom = 1265.18 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 : 1223652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223652 -3.0435792 -3.0435792 -1.7804444 0.67242737 -0.48904349 -5.5247172 -3.0435792 0 1223700 -3.0435932 -3.0435932 -0.036050242 -0.016347623 -0.012089315 -0.079713788 -3.0435932 0 1223800 -3.0435936 -3.0435936 -0.0024499301 0.003520788 0.0033654896 -0.014236068 -3.0435936 0 1223900 -3.0435936 -3.0435936 9.5089645e-05 0.0005941674 0.00032727738 -0.00063617585 -3.0435936 0 1224000 -3.0435936 -3.0435936 4.0156303e-05 6.7698243e-05 4.8647913e-05 4.1227526e-06 -3.0435936 0 1224008 -3.0435936 -3.0435936 9.7942983e-07 2.0308238e-08 1.6796775e-06 1.2383037e-06 -3.0435936 0 Loop time of 5.59568 on 1 procs for 356 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 = -3.04357917073 -3.04359358967 -3.04359358967 Force two-norm initial, final = 0.00793098 2.46627e-08 Force max component initial, final = 0.00758434 4.73225e-09 Final line search alpha, max atom move = 0.5 2.36613e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4739 | 5.4739 | 5.4739 | 0.0 | 97.82 Neigh | 0.0041199 | 0.0041199 | 0.0041199 | 0.0 | 0.07 Comm | 0.032537 | 0.032537 | 0.032537 | 0.0 | 0.58 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.01 Other | | 0.08469 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146878 ave 146878 max 146878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146878 Ave neighs/atom = 1266.19 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 : 1224008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224008 -3.0442767 -3.0442767 -2.6379354 0.96770778 -0.72882927 -8.1526847 -3.0442767 0 1224100 -3.0443073 -3.0443073 0.38607098 0.014086937 0.60806205 0.53606396 -3.0443073 0 1224200 -3.0443075 -3.0443075 -0.0086535102 -0.014285939 -0.018207205 0.0065326133 -3.0443075 0 1224300 -3.0443075 -3.0443075 -0.013486694 -0.008746091 0.0059685344 -0.037682525 -3.0443075 0 1224400 -3.0443075 -3.0443075 -0.00032918665 -0.0012063963 -0.00024409958 0.00046293595 -3.0443075 0 1224500 -3.0443075 -3.0443075 -0.00042243848 -0.00025489819 -0.00036068385 -0.00065173342 -3.0443075 0 1224600 -3.0443075 -3.0443075 4.7089416e-05 0.00015892708 1.7698261e-05 -3.5357097e-05 -3.0443075 0 1224700 -3.0443075 -3.0443075 0.00010221487 -2.832377e-05 0.00015354961 0.00018141877 -3.0443075 0 1224714 -3.0443075 -3.0443075 4.6249712e-08 -7.1357516e-07 3.5289339e-07 4.9943091e-07 -3.0443075 0 Loop time of 11.1093 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 = -3.04427673728 -3.04430748617 -3.04430748617 Force two-norm initial, final = 0.0116871 8.2593e-08 Force max component initial, final = 0.0111905 1.93594e-08 Final line search alpha, max atom move = 0.5 9.6797e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 97.86 Neigh | 0.0041862 | 0.0041862 | 0.0041862 | 0.0 | 0.04 Comm | 0.064201 | 0.064201 | 0.064201 | 0.0 | 0.58 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.01 Other | | 0.168 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146930 ave 146930 max 146930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146930 Ave neighs/atom = 1266.64 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 : 1224714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224714 -3.0452087 -3.0452087 -3.4686663 1.2100427 -0.97151584 -10.644526 -3.0452087 0 1224800 -3.0452612 -3.0452612 -0.13819099 0.10206673 0.20248582 -0.71912551 -3.0452612 0 1224900 -3.0452613 -3.0452613 0.091340893 0.10022547 0.098248366 0.075548847 -3.0452613 0 1225000 -3.0452614 -3.0452614 -0.00048199442 0.042527153 0.014911699 -0.058884835 -3.0452614 0 1225100 -3.0452614 -3.0452614 0.00050065439 -0.00029890551 -0.0031436291 0.0049444978 -3.0452614 0 1225200 -3.0452614 -3.0452614 -0.00014293165 -0.00014451559 -0.00018204938 -0.00010222999 -3.0452614 0 1225300 -3.0452614 -3.0452614 -6.3039826e-08 5.2751526e-08 9.155523e-08 -3.3342623e-07 -3.0452614 0 1225400 -3.0452614 -3.0452614 2.2508406e-09 3.978886e-09 3.3324222e-09 -5.587862e-10 -3.0452614 0 1225418 -3.0452614 -3.0452614 -7.7596654e-10 -2.6210212e-09 -1.4561648e-09 1.7492864e-09 -3.0452614 0 Loop time of 11.1115 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 = -3.04520866316 -3.04526135483 -3.04526135483 Force two-norm initial, final = 0.015248 6.52902e-12 Force max component initial, final = 0.0146078 3.5958e-12 Final line search alpha, max atom move = 0.5 1.7979e-12 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.874 | 10.874 | 10.874 | 0.0 | 97.86 Neigh | 0.0041468 | 0.0041468 | 0.0041468 | 0.0 | 0.04 Comm | 0.064324 | 0.064324 | 0.064324 | 0.0 | 0.58 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.01 Other | | 0.1681 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147002 ave 147002 max 147002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147002 Ave neighs/atom = 1267.26 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 : 1225418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225418 -3.0463693 -3.0463693 -4.215727 1.4369216 -1.194713 -12.88939 -3.0463693 0 1225500 -3.046447 -3.046447 0.3270757 0.46647441 -0.042835283 0.55758798 -3.046447 0 1225600 -3.0464478 -3.0464478 -0.041085719 0.051018251 -0.046422219 -0.12785319 -3.0464478 0 1225700 -3.0464478 -3.0464478 0.0043215251 0.0099448956 -0.029474594 0.032494273 -3.0464478 0 1225800 -3.0464478 -3.0464478 0.00018573577 0.00039588274 0.00028338886 -0.0001220643 -3.0464478 0 1225900 -3.0464478 -3.0464478 1.0534235e-05 -2.8982756e-05 1.8645395e-05 4.1940067e-05 -3.0464478 0 1226000 -3.0464478 -3.0464478 -1.6692935e-06 -2.1312191e-06 -1.937526e-06 -9.3913559e-07 -3.0464478 0 1226018 -3.0464478 -3.0464478 -9.536986e-07 -1.3426556e-06 1.4418618e-06 -2.9603019e-06 -3.0464478 0 Loop time of 9.43433 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 = -3.04636928529 -3.04644783668 -3.04644783668 Force two-norm initial, final = 0.0184628 4.88993e-09 Force max component initial, final = 0.0176837 4.06148e-09 Final line search alpha, max atom move = 1 4.06148e-09 Iterations, force evaluations = 600 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2328 | 9.2328 | 9.2328 | 0.0 | 97.86 Neigh | 0.004128 | 0.004128 | 0.004128 | 0.0 | 0.04 Comm | 0.054599 | 0.054599 | 0.054599 | 0.0 | 0.58 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.01 Other | | 0.142 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147098 ave 147098 max 147098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147098 Ave neighs/atom = 1268.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226018 -3.04774 -3.04774 -4.8846611 1.5884921 -1.4203843 -14.822091 -3.04774 0 1226100 -3.047841 -3.047841 -0.08150522 -0.98179064 0.061545403 0.67572958 -3.047841 0 1226200 -3.0478451 -3.0478451 -0.033349363 0.053021564 0.015248816 -0.16831847 -3.0478451 0 1226300 -3.0478453 -3.0478453 0.0056705063 -0.039623298 -0.041322726 0.097957543 -3.0478453 0 1226400 -3.0478454 -3.0478454 0.0012495066 0.0087808988 -0.0052619958 0.00022961692 -3.0478454 0 1226500 -3.0478454 -3.0478454 -0.012016393 -0.021253302 -0.00571336 -0.0090825186 -3.0478454 0 1226600 -3.0478454 -3.0478454 0.00011157121 0.00022200841 -0.00021099953 0.00032370476 -3.0478454 0 1226700 -3.0478454 -3.0478454 2.9777454e-06 -4.1090829e-07 1.2383532e-05 -3.0393879e-06 -3.0478454 0 1226724 -3.0478454 -3.0478454 4.0138108e-10 1.6114203e-08 5.3131853e-09 -2.0223245e-08 -3.0478454 0 Loop time of 11.1256 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 = -3.04773998005 -3.0478453758 -3.0478453758 Force two-norm initial, final = 0.0212272 2.03371e-09 Force max component initial, final = 0.0203287 4.47958e-10 Final line search alpha, max atom move = 0.5 2.23979e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.889 | 10.889 | 10.889 | 0.0 | 97.87 Neigh | 0.0041273 | 0.0041273 | 0.0041273 | 0.0 | 0.04 Comm | 0.064147 | 0.064147 | 0.064147 | 0.0 | 0.58 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.01 Other | | 0.1675 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147158 ave 147158 max 147158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147158 Ave neighs/atom = 1268.6 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226724 -3.049278 -3.049278 -5.3593894 1.6577755 -1.5904469 -16.145497 -3.049278 0 1226800 -3.0493991 -3.0493991 0.414447 0.074972973 0.67717022 0.49119782 -3.0493991 0 1226900 -3.0494048 -3.0494048 -0.1576083 0.08033624 -0.31389933 -0.23926181 -3.0494048 0 1227000 -3.0494052 -3.0494052 -0.014188549 -0.062739918 0.0086089864 0.011565285 -3.0494052 0 1227100 -3.0494052 -3.0494052 -0.034116537 -0.032018356 -0.027162164 -0.043169092 -3.0494052 0 1227200 -3.0494052 -3.0494052 -0.0019052189 0.0077361013 -0.022694243 0.009242485 -3.0494052 0 1227300 -3.0494052 -3.0494052 -0.0010358713 0.0036263931 0.0048246648 -0.011558672 -3.0494052 0 1227400 -3.0494052 -3.0494052 -0.0051577481 -0.010824226 -0.00482431 0.00017529189 -3.0494052 0 1227500 -3.0494052 -3.0494052 0.00087402384 0.002000775 0.0017699885 -0.001148692 -3.0494052 0 1227600 -3.0494052 -3.0494052 -0.0021213031 -0.0022357945 -0.0020753242 -0.0020527906 -3.0494052 0 1227700 -3.0494052 -3.0494052 0.00025965288 -5.4614179e-05 -0.00014692798 0.00098050081 -3.0494052 0 1227781 -3.0494052 -3.0494052 -1.6555765e-08 8.2887188e-06 -7.1533329e-06 -1.1850532e-06 -3.0494052 0 Loop time of 16.6347 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 = -3.04927802022 -3.04940523846 -3.04940523846 Force two-norm initial, final = 0.0231219 4.30917e-08 Force max component initial, final = 0.0221354 1.13581e-08 Final line search alpha, max atom move = 0.5 5.67904e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.278 | 16.278 | 16.278 | 0.0 | 97.85 Neigh | 0.0082691 | 0.0082691 | 0.0082691 | 0.0 | 0.05 Comm | 0.095987 | 0.095987 | 0.095987 | 0.0 | 0.58 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.01 Other | | 0.2515 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147090 ave 147090 max 147090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147090 Ave neighs/atom = 1268.02 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 : 1227781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227781 -3.0508983 -3.0508983 -5.5040452 1.6680816 -1.6898574 -16.49036 -3.0508983 0 1227800 -3.0510111 -3.0510111 0.21045153 1.0589825 1.6203751 -2.048003 -3.0510111 0 1227900 -3.0510313 -3.0510313 0.085193808 0.3594527 -0.18658128 0.082710001 -3.0510313 0 1228000 -3.0510334 -3.0510334 0.031070501 0.12182661 -0.13720603 0.10859092 -3.0510334 0 1228100 -3.0510334 -3.0510334 -0.024570534 -0.027298855 -0.038696371 -0.0077163753 -3.0510334 0 1228200 -3.0510335 -3.0510335 -0.0065433727 -0.022970093 0.013510332 -0.010170357 -3.0510335 0 1228300 -3.0510335 -3.0510335 -0.00021885988 -0.00079570223 -0.00028994581 0.00042906839 -3.0510335 0 1228400 -3.0510335 -3.0510335 -4.8691143e-06 2.3171964e-05 -1.7373773e-05 -2.0405534e-05 -3.0510335 0 1228488 -3.0510335 -3.0510335 -9.7633061e-09 -2.1472749e-08 1.6856779e-08 -2.4673949e-08 -3.0510335 0 Loop time of 11.1416 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 = -3.05089827464 -3.05103345463 -3.05103345463 Force two-norm initial, final = 0.0236295 1.58614e-09 Force max component initial, final = 0.0225991 3.09201e-10 Final line search alpha, max atom move = 0.5 1.546e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.905 | 10.905 | 10.905 | 0.0 | 97.87 Neigh | 0.004128 | 0.004128 | 0.004128 | 0.0 | 0.04 Comm | 0.064324 | 0.064324 | 0.064324 | 0.0 | 0.58 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.01 Other | | 0.1675 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 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 : 1228488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228488 -3.0524525 -3.0524525 -5.1885975 1.5413677 -1.6865971 -15.420563 -3.0524525 0 1228500 -3.0525491 -3.0525491 -0.73858618 1.0196937 -1.6724288 -1.5630234 -3.0525491 0 1228600 -3.0525719 -3.0525719 -0.03115398 0.30705588 0.28140694 -0.68192476 -3.0525719 0 1228700 -3.0525723 -3.0525723 0.015299967 0.072747864 0.12712919 -0.15397715 -3.0525723 0 1228800 -3.0525723 -3.0525723 0.0011591001 0.00030667864 0.0014709457 0.0016996758 -3.0525723 0 1228900 -3.0525723 -3.0525723 0.00069667761 0.00078160247 0.00077932373 0.00052910663 -3.0525723 0 1229000 -3.0525723 -3.0525723 2.5515733e-05 4.2903583e-06 2.3552312e-06 6.990161e-05 -3.0525723 0 1229100 -3.0525723 -3.0525723 5.728506e-05 -3.7586854e-06 -6.9010717e-06 0.00018251494 -3.0525723 0 1229192 -3.0525723 -3.0525723 1.1216923e-06 2.6110542e-06 2.3206424e-06 -1.5666197e-06 -3.0525723 0 Loop time of 11.0749 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 = -3.05245250588 -3.05257227104 -3.05257227104 Force two-norm initial, final = 0.0221172 1.49342e-08 Force max component initial, final = 0.0211245 3.57503e-09 Final line search alpha, max atom move = 0.5 1.78751e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 97.87 Neigh | 0.004143 | 0.004143 | 0.004143 | 0.0 | 0.04 Comm | 0.063831 | 0.063831 | 0.063831 | 0.0 | 0.58 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.01 Other | | 0.1671 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147134 ave 147134 max 147134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147134 Ave neighs/atom = 1268.4 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 : 1229192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229192 -3.0537194 -3.0537194 -4.1489882 1.2979484 -1.4767243 -12.268189 -3.0537194 0 1229200 -3.0537733 -3.0537733 0.43346316 1.2379982 2.3808129 -2.3184216 -3.0537733 0 1229300 -3.0537956 -3.0537956 -0.04394786 -0.67573868 -0.19985949 0.74375459 -3.0537956 0 1229400 -3.0537977 -3.0537977 0.049701269 -0.021600518 0.21676828 -0.046063952 -3.0537977 0 1229500 -3.0537979 -3.0537979 -0.013172082 0.057208176 -0.11443257 0.017708149 -3.0537979 0 1229600 -3.053798 -3.053798 0.051208717 0.075562902 0.054854731 0.023208519 -3.053798 0 1229700 -3.053798 -3.053798 -0.032834588 -0.023551777 -0.080688539 0.005736551 -3.053798 0 1229800 -3.053798 -3.053798 0.0016535029 -0.013746092 0.029561 -0.010854399 -3.053798 0 1229900 -3.053798 -3.053798 0.00078674224 0.0010530585 0.00030766026 0.00099950798 -3.053798 0 1230000 -3.053798 -3.053798 -0.00043206252 -0.00086939242 -0.0012019832 0.00077518807 -3.053798 0 1230100 -3.053798 -3.053798 0.00026615063 -5.7550148e-06 8.789568e-05 0.00071631122 -3.053798 0 1230200 -3.053798 -3.053798 4.3097821e-06 5.542331e-06 6.2492937e-06 1.1377217e-06 -3.053798 0 1230247 -3.053798 -3.053798 1.5350571e-07 -2.7846644e-07 -3.6605217e-07 1.1050357e-06 -3.053798 0 Loop time of 16.6218 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 = -3.05371941566 -3.05379799892 -3.05379799892 Force two-norm initial, final = 0.0176524 3.13797e-09 Force max component initial, final = 0.0167999 1.51332e-09 Final line search alpha, max atom move = 0.5 7.56659e-10 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.269 | 16.269 | 16.269 | 0.0 | 97.88 Neigh | 0.0041118 | 0.0041118 | 0.0041118 | 0.0 | 0.02 Comm | 0.095684 | 0.095684 | 0.095684 | 0.0 | 0.58 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.01 Other | | 0.2516 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147182 ave 147182 max 147182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147182 Ave neighs/atom = 1268.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230247 -3.0544354 -3.0544354 -2.2970504 0.91905965 -1.0328017 -6.777409 -3.0544354 0 1230300 -3.0544639 -3.0544639 0.28799914 0.30633552 0.30591994 0.25174196 -3.0544639 0 1230400 -3.0544647 -3.0544647 -0.048835293 -0.15082587 -0.066955317 0.071275308 -3.0544647 0 1230500 -3.0544651 -3.0544651 -0.033387007 -0.012387864 0.084144571 -0.17191773 -3.0544651 0 1230600 -3.0544653 -3.0544653 -0.030989364 0.39610302 -0.65453711 0.165466 -3.0544653 0 1230700 -3.0544655 -3.0544655 -0.00091674577 0.014332599 -0.0017645257 -0.01531831 -3.0544655 0 1230800 -3.0544655 -3.0544655 0.0061061145 0.0039516477 0.0129906 0.0013760956 -3.0544655 0 1230900 -3.0544655 -3.0544655 0.0001684817 0.00013370154 0.00015010959 0.00022163397 -3.0544655 0 1230953 -3.0544655 -3.0544655 -8.8337523e-08 -7.4584071e-07 1.9574489e-07 2.8508325e-07 -3.0544655 0 Loop time of 11.1382 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 = -3.05443540037 -3.05446546404 -3.05446546404 Force two-norm initial, final = 0.00991484 5.70855e-08 Force max component initial, final = 0.00927827 1.11508e-08 Final line search alpha, max atom move = 0.5 5.57541e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 97.87 Neigh | 0.0040908 | 0.0040908 | 0.0040908 | 0.0 | 0.04 Comm | 0.063977 | 0.063977 | 0.063977 | 0.0 | 0.57 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.01 Other | | 0.1681 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147230 ave 147230 max 147230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147230 Ave neighs/atom = 1269.22 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230953 -3.0543947 -3.0543947 0.24292294 0.42194959 -0.37330299 0.6801222 -3.0543947 0 1231000 -3.054404 -3.054404 -0.14758453 0.15407208 -0.0022340363 -0.59459163 -3.054404 0 1231100 -3.0544047 -3.0544047 0.0049596502 0.070930414 0.20485117 -0.26090264 -3.0544047 0 1231200 -3.054405 -3.054405 0.035082509 0.057821454 0.099134261 -0.051708188 -3.054405 0 1231300 -3.0544051 -3.0544051 0.020394982 0.018991529 0.022773773 0.019419644 -3.0544051 0 1231400 -3.0544051 -3.0544051 0.00061255909 0.0019720497 0.0010391743 -0.0011735467 -3.0544051 0 1231500 -3.0544051 -3.0544051 0.00029232319 -0.00074403125 -0.0044617927 0.0060827935 -3.0544051 0 1231600 -3.0544051 -3.0544051 -3.8254197e-05 2.4310582e-05 -1.7363777e-05 -0.0001217094 -3.0544051 0 1231700 -3.0544051 -3.0544051 9.940131e-07 9.714004e-07 9.5708847e-07 1.0535504e-06 -3.0544051 0 1231701 -3.0544051 -3.0544051 9.940131e-07 9.714004e-07 9.5708847e-07 1.0535504e-06 -3.0544051 0 Loop time of 11.7844 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05439473837 -3.05440509332 -3.05440509332 Force two-norm initial, final = 0.00216676 2.47281e-09 Force max component initial, final = 0.000930946 1.44209e-09 Final line search alpha, max atom move = 0.5 7.21044e-10 Iterations, force evaluations = 748 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.537 | 11.537 | 11.537 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067954 | 0.067954 | 0.067954 | 0.0 | 0.58 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.01 Other | | 0.178 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147230 ave 147230 max 147230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147230 Ave neighs/atom = 1269.22 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 : 1231701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231701 -3.0535752 -3.0535752 2.9771782 -0.10416056 0.36764495 8.6680502 -3.0535752 0 1231800 -3.0536163 -3.0536163 0.088158071 0.1369833 -0.060177545 0.18766846 -3.0536163 0 1231900 -3.0536165 -3.0536165 0.0010366895 0.032140798 -0.0050037721 -0.024026957 -3.0536165 0 1232000 -3.0536165 -3.0536165 -0.0014346089 -0.00098968142 -0.0021085923 -0.0012055531 -3.0536165 0 1232045 -3.0536165 -3.0536165 -0.00014004501 -0.00024565876 0.00039818608 -0.00057266236 -3.0536165 0 Loop time of 5.42367 on 1 procs for 344 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05357519063 -3.05361653927 -3.05361653927 Force two-norm initial, final = 0.0124414 1.45841e-06 Force max component initial, final = 0.0118649 7.83832e-07 Final line search alpha, max atom move = 1 7.83832e-07 Iterations, force evaluations = 344 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2976 | 5.2976 | 5.2976 | 0.0 | 97.68 Neigh | 0.012367 | 0.012367 | 0.012367 | 0.0 | 0.23 Comm | 0.031812 | 0.031812 | 0.031812 | 0.0 | 0.59 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.00 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Other | | 0.08144 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 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 : 1232045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232045 -3.0521659 -3.0521659 5.2151251 -0.6829 0.99644899 15.331826 -3.0521659 0 1232100 -3.0522633 -3.0522633 0.8740135 0.93212257 0.4846796 1.2052383 -3.0522633 0 1232200 -3.0522686 -3.0522686 -0.17845034 -0.28071021 0.054840122 -0.30948092 -3.0522686 0 1232300 -3.0522691 -3.0522691 0.05861294 -0.023684689 0.010371788 0.18915172 -3.0522691 0 1232400 -3.0522692 -3.0522692 0.0053228669 0.0058037252 0.0034214237 0.0067434517 -3.0522692 0 1232500 -3.0522692 -3.0522692 -0.062814818 -0.08235746 -0.10822591 0.0021389164 -3.0522692 0 1232600 -3.0522692 -3.0522692 0.0073577925 0.0056988661 0.016697231 -0.00032271933 -3.0522692 0 1232700 -3.0522692 -3.0522692 -0.0017407208 -0.0010829533 -0.0036590526 -0.00048015652 -3.0522692 0 1232756 -3.0522692 -3.0522692 -5.786651e-06 1.7309156e-05 -1.3379782e-05 -2.1289328e-05 -3.0522692 0 Loop time of 11.1824 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 = -3.05216585472 -3.05226921896 -3.05226921896 Force two-norm initial, final = 0.0218746 5.61917e-07 Force max component initial, final = 0.0209901 1.53119e-07 Final line search alpha, max atom move = 0.5 7.65594e-08 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.936 | 10.936 | 10.936 | 0.0 | 97.79 Neigh | 0.012301 | 0.012301 | 0.012301 | 0.0 | 0.11 Comm | 0.064782 | 0.064782 | 0.064782 | 0.0 | 0.58 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.01 Other | | 0.1687 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147126 ave 147126 max 147126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147126 Ave neighs/atom = 1268.33 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 : 1232756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232756 -3.0504539 -3.0504539 6.5664768 -1.1811626 1.3777088 19.502884 -3.0504539 0 1232800 -3.0506062 -3.0506062 -0.0365104 -0.88267236 0.34739372 0.42574744 -3.0506062 0 1232900 -3.0506098 -3.0506098 -0.0027302272 0.02091736 -0.013699693 -0.015408349 -3.0506098 0 1233000 -3.0506099 -3.0506099 0.0055427371 0.0023758571 0.0054962885 0.0087560656 -3.0506099 0 1233100 -3.0506099 -3.0506099 0.00088003572 0.001093829 -0.00035772093 0.0019039991 -3.0506099 0 1233110 -3.0506099 -3.0506099 5.8231401e-06 3.2546515e-05 -0.00012564786 0.00011057077 -3.0506099 0 Loop time of 5.56287 on 1 procs for 354 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 = -3.05045394265 -3.05060990343 -3.05060990343 Force two-norm initial, final = 0.0278124 2.71099e-07 Force max component initial, final = 0.0267089 1.72131e-07 Final line search alpha, max atom move = 0.5 8.60654e-08 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4299 | 5.4299 | 5.4299 | 0.0 | 97.61 Neigh | 0.016392 | 0.016392 | 0.016392 | 0.0 | 0.29 Comm | 0.032685 | 0.032685 | 0.032685 | 0.0 | 0.59 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Other | | 0.08349 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147083 ave 147083 max 147083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147083 Ave neighs/atom = 1267.96 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 : 1233110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233110 -3.0486877 -3.0486877 7.0269753 -1.51378 1.5216185 21.073087 -3.0486877 0 1233200 -3.0488596 -3.0488596 -0.10281237 0.18025433 -0.58673631 0.098044874 -3.0488596 0 1233300 -3.0488629 -3.0488629 -0.12796513 -0.096144695 -0.216996 -0.070754701 -3.0488629 0 1233400 -3.0488637 -3.0488637 0.017654106 -0.057031265 -0.023658684 0.13365227 -3.0488637 0 1233500 -3.0488639 -3.0488639 0.059612691 0.0085480532 0.10111195 0.069178067 -3.0488639 0 1233600 -3.0488639 -3.0488639 -0.010442425 -0.0037229378 -0.014254143 -0.013350193 -3.0488639 0 1233700 -3.0488639 -3.0488639 -0.001515064 0.0032237046 -0.0049715187 -0.0027973778 -3.0488639 0 1233800 -3.0488639 -3.0488639 0.00021132426 0.00015509378 0.00027433861 0.00020454038 -3.0488639 0 1233816 -3.0488639 -3.0488639 -1.1844006e-06 -1.3544191e-06 -8.374183e-07 -1.3613643e-06 -3.0488639 0 Loop time of 11.2351 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 = -3.04868766713 -3.04886389807 -3.04886389807 Force two-norm initial, final = 0.0300568 4.98549e-08 Force max component initial, final = 0.0288709 1.12843e-08 Final line search alpha, max atom move = 0.5 5.64214e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.986 | 10.986 | 10.986 | 0.0 | 97.79 Neigh | 0.012467 | 0.012467 | 0.012467 | 0.0 | 0.11 Comm | 0.065614 | 0.065614 | 0.065614 | 0.0 | 0.58 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.01 Other | | 0.1697 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147082 ave 147082 max 147082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147082 Ave neighs/atom = 1267.95 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 : 1233816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233816 -3.0470239 -3.0470239 6.7959316 -1.6948113 1.496239 20.586367 -3.0470239 0 1233900 -3.0471877 -3.0471877 -1.3401706 -1.7730437 -1.1357871 -1.111681 -3.0471877 0 1234000 -3.0471899 -3.0471899 0.041110107 -0.0812005 0.15526187 0.049268951 -3.0471899 0 1234100 -3.04719 -3.04719 0.055838419 0.11323851 -0.0018621236 0.056138873 -3.04719 0 1234200 -3.04719 -3.04719 0.00035292839 -0.0018842661 0.0012303142 0.001712737 -3.04719 0 1234300 -3.04719 -3.04719 -0.00061794118 -0.00048667692 -0.00080709282 -0.00056005379 -3.04719 0 1234400 -3.04719 -3.04719 -1.2470348e-05 3.2528188e-05 -3.8714553e-05 -3.1224679e-05 -3.04719 0 1234458 -3.04719 -3.04719 -3.4405219e-07 5.4850402e-08 -1.5524347e-07 -9.3176351e-07 -3.04719 0 Loop time of 10.092 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04702385968 -3.04718998403 -3.04718998403 Force two-norm initial, final = 0.0293773 1.46545e-09 Force max component initial, final = 0.0282164 1.27705e-09 Final line search alpha, max atom move = 1 1.27705e-09 Iterations, force evaluations = 642 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.868 | 9.868 | 9.868 | 0.0 | 97.78 Neigh | 0.012345 | 0.012345 | 0.012345 | 0.0 | 0.12 Comm | 0.058734 | 0.058734 | 0.058734 | 0.0 | 0.58 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.01 Other | | 0.1522 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146970 ave 146970 max 146970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146970 Ave neighs/atom = 1266.98 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 : 1234458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234458 -3.0480914 -3.0480914 -3.4131507 -0.61415529 0.61692475 -10.242221 -3.0480914 0 1234500 -3.048139 -3.048139 0.073146061 -0.67237127 -0.55735363 1.4491631 -3.048139 0 1234600 -3.04814 -3.04814 -0.085806859 -0.13132826 -0.062861851 -0.063230469 -3.04814 0 1234700 -3.0481401 -3.0481401 -0.0092675052 -0.030054372 -0.0017941974 0.0040460543 -3.0481401 0 1234800 -3.0481401 -3.0481401 -0.019247145 -0.033522174 -0.0057211842 -0.018498077 -3.0481401 0 1234900 -3.0481401 -3.0481401 -0.000327707 -0.0042888321 -0.0033619546 0.0066676657 -3.0481401 0 1235000 -3.0481401 -3.0481401 0.00027088893 0.00013560745 0.00011941377 0.00055764556 -3.0481401 0 1235100 -3.0481401 -3.0481401 0.00048152983 0.0005898612 0.00058338984 0.00027133844 -3.0481401 0 1235200 -3.0481401 -3.0481401 0.00012324148 0.00012789675 0.0001098345 0.00013199319 -3.0481401 0 1235242 -3.0481401 -3.0481401 1.65444e-05 -6.2141276e-06 -5.0304733e-06 6.08778e-05 -3.0481401 0 Loop time of 12.2919 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04809138648 -3.04814007914 -3.04814007914 Force two-norm initial, final = 0.0145766 8.78554e-08 Force max component initial, final = 0.0140445 8.34794e-08 Final line search alpha, max atom move = 1 8.34794e-08 Iterations, force evaluations = 784 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.03 | 12.03 | 12.03 | 0.0 | 97.87 Neigh | 0.004077 | 0.004077 | 0.004077 | 0.0 | 0.03 Comm | 0.071147 | 0.071147 | 0.071147 | 0.0 | 0.58 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.01 Other | | 0.1852 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147278 ave 147278 max 147278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147278 Ave neighs/atom = 1269.64 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 : 1235242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235242 -3.0465093 -3.0465093 6.070507 -1.854869 1.6499751 18.416415 -3.0465093 0 1235300 -3.04664 -3.04664 0.45656064 0.49446406 0.71341611 0.16180176 -3.04664 0 1235400 -3.046643 -3.046643 -0.013932924 0.0042029162 -0.014782367 -0.031219322 -3.046643 0 1235500 -3.046643 -3.046643 -0.015861632 -0.081927676 -0.0083124833 0.042655263 -3.046643 0 1235600 -3.046643 -3.046643 -0.0012640284 0.005948744 -0.012600623 0.0028597939 -3.046643 0 1235700 -3.046643 -3.046643 -0.0002552229 -0.00063489616 8.6549266e-05 -0.00021732179 -3.046643 0 1235800 -3.046643 -3.046643 -8.5153334e-05 0.00047246126 -0.00060793079 -0.00011999047 -3.046643 0 1235900 -3.046643 -3.046643 3.4301891e-06 -1.1564697e-05 1.8115614e-05 3.7396499e-06 -3.046643 0 1235946 -3.046643 -3.046643 -1.7327451e-07 -8.8785173e-07 5.6373642e-07 -1.9570821e-07 -3.046643 0 Loop time of 11.052 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 = -3.04650933596 -3.04664300435 -3.04664300435 Force two-norm initial, final = 0.0263513 2.28549e-09 Force max component initial, final = 0.0252469 1.21774e-09 Final line search alpha, max atom move = 0.5 6.08868e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.808 | 10.808 | 10.808 | 0.0 | 97.79 Neigh | 0.012329 | 0.012329 | 0.012329 | 0.0 | 0.11 Comm | 0.064415 | 0.064415 | 0.064415 | 0.0 | 0.58 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.01 Other | | 0.1668 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146906 ave 146906 max 146906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146906 Ave neighs/atom = 1266.43 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 : 1235946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235946 -3.0452421 -3.0452421 5.2577419 -1.7156516 1.3934953 16.095382 -3.0452421 0 1236000 -3.0453373 -3.0453373 0.74584997 0.67639179 -0.70912197 2.2702801 -3.0453373 0 1236100 -3.0453441 -3.0453441 -0.016789827 0.17536647 -0.15003965 -0.075696299 -3.0453441 0 1236200 -3.0453448 -3.0453448 0.054764246 0.10412958 0.085810131 -0.025646977 -3.0453448 0 1236300 -3.0453449 -3.0453449 0.0032727573 0.0039121986 0.0050890975 0.00081697587 -3.0453449 0 1236400 -3.0453449 -3.0453449 -0.006851825 -0.0053546711 -0.0056369943 -0.0095638097 -3.0453449 0 1236500 -3.0453449 -3.0453449 0.00057307257 0.00075341978 0.0017007729 -0.00073497498 -3.0453449 0 1236600 -3.0453449 -3.0453449 0.0039482601 0.0022194158 0.0044080776 0.0052172869 -3.0453449 0 1236700 -3.0453449 -3.0453449 2.7292128e-05 6.1875413e-05 0.00025759862 -0.00023759765 -3.0453449 0 1236800 -3.0453449 -3.0453449 -3.0633312e-05 -4.4106583e-05 -4.7850446e-06 -4.3008308e-05 -3.0453449 0 1236900 -3.0453449 -3.0453449 -8.6674911e-07 2.6542012e-06 -1.021872e-05 4.9642714e-06 -3.0453449 0 1237000 -3.0453449 -3.0453449 -5.4251111e-09 1.4239187e-10 2.5764238e-08 -4.2181963e-08 -3.0453449 0 1237016 -3.0453449 -3.0453449 2.2885686e-08 -6.6524267e-10 4.0436703e-08 2.8885597e-08 -3.0453449 0 Loop time of 16.835 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 = -3.04524211889 -3.04534488532 -3.04534488532 Force two-norm initial, final = 0.0230364 8.12112e-11 Force max component initial, final = 0.0220738 5.54738e-11 Final line search alpha, max atom move = 0.5 2.77369e-11 Iterations, force evaluations = 1070 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.469 | 16.469 | 16.469 | 0.0 | 97.82 Neigh | 0.012297 | 0.012297 | 0.012297 | 0.0 | 0.07 Comm | 0.097777 | 0.097777 | 0.097777 | 0.0 | 0.58 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.01 Other | | 0.2548 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146842 ave 146842 max 146842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146842 Ave neighs/atom = 1265.88 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 : 1237016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237016 -3.0442033 -3.0442033 4.3251682 -1.4799667 1.1302442 13.325227 -3.0442033 0 1237100 -3.0442737 -3.0442737 -0.6891028 -1.0155216 -0.41021049 -0.64157636 -3.0442737 0 1237200 -3.0442746 -3.0442746 0.087378414 -0.007555519 0.061162395 0.20852837 -3.0442746 0 1237300 -3.0442747 -3.0442747 0.0043336963 0.043829368 0.0092599665 -0.040088245 -3.0442747 0 1237400 -3.0442747 -3.0442747 0.0055949599 0.0040618869 0.01566715 -0.0029441568 -3.0442747 0 1237500 -3.0442747 -3.0442747 -0.013313131 -0.0073795959 -0.0064240532 -0.026135743 -3.0442747 0 1237600 -3.0442747 -3.0442747 -0.0029710751 -0.0052416843 -0.0041044504 0.00043290947 -3.0442747 0 1237700 -3.0442747 -3.0442747 5.5220617e-05 5.7369833e-05 -9.9495404e-06 0.00011824156 -3.0442747 0 1237723 -3.0442747 -3.0442747 1.5742532e-06 8.7766286e-07 1.8553058e-06 1.989791e-06 -3.0442747 0 Loop time of 11.4223 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 = -3.0442033068 -3.04427470463 -3.04427470463 Force two-norm initial, final = 0.0190782 6.69845e-08 Force max component initial, final = 0.0182812 1.50645e-08 Final line search alpha, max atom move = 0.5 7.53223e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.174 | 11.174 | 11.174 | 0.0 | 97.83 Neigh | 0.0082872 | 0.0082872 | 0.0082872 | 0.0 | 0.07 Comm | 0.066176 | 0.066176 | 0.066176 | 0.0 | 0.58 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.01 Other | | 0.1727 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146726 ave 146726 max 146726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146726 Ave neighs/atom = 1264.88 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 : 1237723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237723 -3.0433987 -3.0433987 3.3441204 -1.1895871 0.8669823 10.354966 -3.0433987 0 1237800 -3.0434425 -3.0434425 -0.11700253 -0.11648328 -0.23379837 -0.00072594799 -3.0434425 0 1237900 -3.0434428 -3.0434428 0.005628388 -0.068949655 -0.0031659569 0.089000776 -3.0434428 0 1238000 -3.0434428 -3.0434428 0.01071552 0.009934702 0.014281635 0.007930224 -3.0434428 0 1238100 -3.0434428 -3.0434428 -0.0024304978 -0.0031162352 -0.00095190799 -0.0032233503 -3.0434428 0 1238200 -3.0434428 -3.0434428 -0.0002299342 -9.7219171e-05 -0.00068154898 8.8965557e-05 -3.0434428 0 1238300 -3.0434428 -3.0434428 6.6402739e-05 -5.0081945e-05 0.00010746306 0.00014182711 -3.0434428 0 1238400 -3.0434428 -3.0434428 0.00018525495 0.00024565916 0.00017929243 0.00013081325 -3.0434428 0 1238430 -3.0434428 -3.0434428 3.7982671e-08 1.0500616e-07 4.9265116e-09 4.0153453e-09 -3.0434428 0 Loop time of 11.1865 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 = -3.04339872301 -3.04344282457 -3.04344282457 Force two-norm initial, final = 0.0148342 5.62149e-09 Force max component initial, final = 0.0142105 1.11658e-09 Final line search alpha, max atom move = 0.5 5.58289e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.936 | 10.936 | 10.936 | 0.0 | 97.77 Neigh | 0.0082748 | 0.0082748 | 0.0082748 | 0.0 | 0.07 Comm | 0.064235 | 0.064235 | 0.064235 | 0.0 | 0.57 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.01 Other | | 0.1765 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146710 ave 146710 max 146710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146710 Ave neighs/atom = 1264.74 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 : 1238430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238430 -3.0428279 -3.0428279 2.3713984 -0.85907488 0.60878048 7.3644896 -3.0428279 0 1238500 -3.0428507 -3.0428507 -0.46972787 -0.35560034 -0.28062605 -0.77295723 -3.0428507 0 1238600 -3.042851 -3.042851 -0.059532237 -0.14151726 -0.048018885 0.010939436 -3.042851 0 1238700 -3.042851 -3.042851 -0.00061131991 0.0013684334 -0.0054039787 0.0022015856 -3.042851 0 1238800 -3.042851 -3.042851 0.00011374075 0.00015611171 7.7445285e-05 0.00010766525 -3.042851 0 1238900 -3.042851 -3.042851 2.4523522e-05 3.2624373e-05 2.8236929e-05 1.2709264e-05 -3.042851 0 1239000 -3.042851 -3.042851 3.3662224e-07 -1.0428616e-07 8.9016497e-07 2.2398791e-07 -3.042851 0 1239100 -3.042851 -3.042851 2.4664249e-08 1.563296e-08 2.8825312e-08 2.9534474e-08 -3.042851 0 1239133 -3.042851 -3.042851 -2.1739874e-10 -6.313962e-10 2.615662e-11 -4.6956633e-11 -3.042851 0 Loop time of 10.7456 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04282790691 -3.04285098252 -3.04285098252 Force two-norm initial, final = 0.0105573 6.33704e-12 Force max component initial, final = 0.010109 1.46936e-12 Final line search alpha, max atom move = 0.5 7.34679e-13 Iterations, force evaluations = 703 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.506 | 10.506 | 10.506 | 0.0 | 97.77 Neigh | 0.0040531 | 0.0040531 | 0.0040531 | 0.0 | 0.04 Comm | 0.061864 | 0.061864 | 0.061864 | 0.0 | 0.58 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.01 Other | | 0.173 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146729 ave 146729 max 146729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146729 Ave neighs/atom = 1264.91 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 : 1239133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239133 -3.0424883 -3.0424883 1.4238709 -0.499139 0.3644855 4.4062662 -3.0424883 0 1239200 -3.042497 -3.042497 0.18390339 0.060065927 -0.0097861536 0.50143041 -3.042497 0 1239300 -3.0424973 -3.0424973 -0.013935344 0.10761815 -0.025190124 -0.12423406 -3.0424973 0 1239400 -3.0424973 -3.0424973 0.0071890576 0.01149844 -0.0085957902 0.018664523 -3.0424973 0 1239500 -3.0424973 -3.0424973 -0.005450743 -0.0064157902 -0.0054113736 -0.0045250652 -3.0424973 0 1239600 -3.0424973 -3.0424973 -0.0021791059 -0.0029815514 -0.0017274118 -0.0018283545 -3.0424973 0 1239610 -3.0424973 -3.0424973 -5.0687258e-05 -0.0002035966 -5.5789104e-05 0.00010732393 -3.0424973 0 Loop time of 7.28749 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 = -3.04248833418 -3.04249734007 -3.04249734007 Force two-norm initial, final = 0.00632884 4.13874e-07 Force max component initial, final = 0.00604939 2.79552e-07 Final line search alpha, max atom move = 1 2.79552e-07 Iterations, force evaluations = 477 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1281 | 7.1281 | 7.1281 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041541 | 0.041541 | 0.041541 | 0.0 | 0.57 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.01 Other | | 0.1172 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146845 ave 146845 max 146845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146845 Ave neighs/atom = 1265.91 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 : 1239610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239610 -3.042378 -3.042378 0.47382432 -0.16538239 0.12793529 1.4589201 -3.042378 0 1239700 -3.0423799 -3.0423799 0.096575368 0.15089995 0.019601456 0.1192247 -3.0423799 0 1239800 -3.04238 -3.04238 -0.017601295 -0.10091323 0.0018415019 0.046267839 -3.04238 0 1239900 -3.04238 -3.04238 -0.03414471 -0.019425378 -0.055436444 -0.027572308 -3.04238 0 1240000 -3.04238 -3.04238 -0.0013788745 -0.0029961515 -0.0021395677 0.0009990958 -3.04238 0 1240100 -3.04238 -3.04238 0.0064229894 0.0053921135 0.003247323 0.010629532 -3.04238 0 1240200 -3.04238 -3.04238 6.3222765e-05 5.5168884e-05 7.0467979e-05 6.4031434e-05 -3.04238 0 1240300 -3.04238 -3.04238 7.7983276e-06 5.18153e-06 6.4803787e-06 1.1733074e-05 -3.04238 0 1240316 -3.04238 -3.04238 5.9786761e-10 -4.4645947e-07 3.235208e-07 1.2473227e-07 -3.04238 0 Loop time of 10.784 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 = -3.04237804654 -3.04238002368 -3.04238002368 Force two-norm initial, final = 0.00216473 5.06526e-09 Force max component initial, final = 0.00200317 1.43042e-09 Final line search alpha, max atom move = 0.5 7.15208e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.547 | 10.547 | 10.547 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061861 | 0.061861 | 0.061861 | 0.0 | 0.57 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.01 Other | | 0.1744 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146822 ave 146822 max 146822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146822 Ave neighs/atom = 1265.71 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 : 1240316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240316 -3.0424961 -3.0424961 -0.44410093 0.18926343 -0.11420283 -1.4073634 -3.0424961 0 1240400 -3.0424979 -3.0424979 0.024215858 -0.085577726 0.063077359 0.095147942 -3.0424979 0 1240500 -3.042498 -3.042498 -0.056109133 -0.05581657 -0.00047237241 -0.11203846 -3.042498 0 1240600 -3.042498 -3.042498 0.0065413606 0.047341189 -0.033677652 0.005960545 -3.042498 0 1240700 -3.042498 -3.042498 0.0025814295 0.0033452351 0.0036941273 0.00070492615 -3.042498 0 1240800 -3.042498 -3.042498 -0.0083117532 -0.00030276796 -0.002081342 -0.02255115 -3.042498 0 1240900 -3.042498 -3.042498 0.0007891884 0.0023479188 0.0036340481 -0.0036144017 -3.042498 0 1241000 -3.042498 -3.042498 0.00031641371 0.00044948876 0.0003582338 0.00014151857 -3.042498 0 1241100 -3.042498 -3.042498 2.4413996e-05 4.1647484e-05 4.4546143e-05 -1.2951639e-05 -3.042498 0 1241200 -3.042498 -3.042498 1.3530057e-06 7.1192833e-07 1.9220884e-07 3.1548798e-06 -3.042498 0 1241300 -3.042498 -3.042498 7.9399294e-08 1.0609598e-07 1.7125303e-07 -3.9151129e-08 -3.042498 0 1241315 -3.042498 -3.042498 -3.5027717e-09 -8.1180445e-09 -6.5500258e-09 4.159755e-09 -3.042498 0 Loop time of 15.2681 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 = -3.04249609646 -3.04249802627 -3.04249802627 Force two-norm initial, final = 0.00209349 1.78726e-11 Force max component initial, final = 0.00193245 1.11465e-11 Final line search alpha, max atom move = 1 1.11465e-11 Iterations, force evaluations = 999 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.935 | 14.935 | 14.935 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087039 | 0.087039 | 0.087039 | 0.0 | 0.57 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.01 Other | | 0.245 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146801 ave 146801 max 146801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146801 Ave neighs/atom = 1265.53 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 : 1241315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241315 -3.0428435 -3.0428435 -1.3441718 0.50126287 -0.33689062 -4.1968877 -3.0428435 0 1241400 -3.0428521 -3.0428521 0.038296407 -0.05537933 0.15320622 0.017062336 -3.0428521 0 1241500 -3.0428522 -3.0428522 0.035950262 -0.013086618 0.02393979 0.096997615 -3.0428522 0 1241600 -3.0428522 -3.0428522 0.001214342 -0.00078525195 0.0009781562 0.0034501217 -3.0428522 0 1241685 -3.0428522 -3.0428522 2.1743528e-06 0.00011464904 -1.8975914e-06 -0.00010622839 -3.0428522 0 Loop time of 5.65339 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 = -3.04284353856 -3.04285223486 -3.04285223486 Force two-norm initial, final = 0.00602967 4.26961e-07 Force max component initial, final = 0.00576255 1.57401e-07 Final line search alpha, max atom move = 0.5 7.87005e-08 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5294 | 5.5294 | 5.5294 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032453 | 0.032453 | 0.032453 | 0.0 | 0.57 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.01 Other | | 0.09106 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146740 ave 146740 max 146740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146740 Ave neighs/atom = 1265 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 : 1241685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241685 -3.0434226 -3.0434226 -2.2205733 0.79435869 -0.56731311 -6.8887655 -3.0434226 0 1241700 -3.0434419 -3.0434419 0.23235366 0.47623833 0.035456992 0.18536565 -3.0434419 0 1241800 -3.0434444 -3.0434444 -0.07166489 0.099764506 -0.1133632 -0.20139598 -3.0434444 0 1241900 -3.0434446 -3.0434446 -0.012001386 -0.034606585 0.0024235947 -0.0038211667 -3.0434446 0 1242000 -3.0434446 -3.0434446 0.017734982 0.027321487 0.001181806 0.024701652 -3.0434446 0 1242100 -3.0434446 -3.0434446 -0.0060561964 -0.0018557244 -0.010508686 -0.0058041791 -3.0434446 0 1242200 -3.0434446 -3.0434446 -0.00050807727 -0.00079930833 -0.00027372932 -0.00045119415 -3.0434446 0 1242300 -3.0434446 -3.0434446 -2.6363756e-05 -2.4256745e-05 -3.3118781e-05 -2.1715743e-05 -3.0434446 0 1242389 -3.0434446 -3.0434446 1.8252125e-07 -7.3305716e-07 2.1896836e-06 -9.0906272e-07 -3.0434446 0 Loop time of 10.7625 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 = -3.04342263014 -3.04344461233 -3.04344461233 Force two-norm initial, final = 0.00986899 4.26664e-09 Force max component initial, final = 0.00945765 3.00576e-09 Final line search alpha, max atom move = 0.5 1.50288e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.522 | 10.522 | 10.522 | 0.0 | 97.77 Neigh | 0.0039768 | 0.0039768 | 0.0039768 | 0.0 | 0.04 Comm | 0.061666 | 0.061666 | 0.061666 | 0.0 | 0.57 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.01 Other | | 0.1735 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146898 ave 146898 max 146898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146898 Ave neighs/atom = 1266.36 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242389 -3.0442355 -3.0442355 -3.0538897 1.0713466 -0.77650228 -9.4565133 -3.0442355 0 1242400 -3.0442692 -3.0442692 -0.16411348 -0.084930989 -0.59054259 0.18313312 -3.0442692 0 1242500 -3.0442767 -3.0442767 -0.0092794572 -0.025069084 0.0042876781 -0.0070569656 -3.0442767 0 1242600 -3.0442768 -3.0442768 -0.047983966 0.0046002041 -0.084081646 -0.064470454 -3.0442768 0 1242700 -3.0442768 -3.0442768 -0.0030960716 -0.013934284 0.018485529 -0.01383946 -3.0442768 0 1242800 -3.0442768 -3.0442768 -0.0016104438 -0.0015090773 -0.0034628868 0.00014063279 -3.0442768 0 1242900 -3.0442768 -3.0442768 -0.0005268257 -0.00061788519 -0.00030180542 -0.0006607865 -3.0442768 0 1243000 -3.0442768 -3.0442768 -1.6629551e-06 6.0038384e-06 -1.3522213e-06 -9.6404823e-06 -3.0442768 0 1243100 -3.0442768 -3.0442768 1.3545988e-06 1.9036023e-06 2.7790085e-06 -6.1881426e-07 -3.0442768 0 1243200 -3.0442768 -3.0442768 6.1479904e-08 1.3002929e-07 9.7918238e-08 -4.350782e-08 -3.0442768 0 1243300 -3.0442768 -3.0442768 3.2759666e-09 2.7546236e-09 6.9847219e-09 8.8554341e-11 -3.0442768 0 1243317 -3.0442768 -3.0442768 -8.5087766e-10 -8.937852e-10 -5.4849452e-11 -1.6039983e-09 -3.0442768 0 Loop time of 14.1673 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 = -3.04423548227 -3.04427684511 -3.04427684511 Force two-norm initial, final = 0.0135369 2.52966e-12 Force max component initial, final = 0.0129807 2.20178e-12 Final line search alpha, max atom move = 1 2.20178e-12 Iterations, force evaluations = 928 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.853 | 13.853 | 13.853 | 0.0 | 97.78 Neigh | 0.0040631 | 0.0040631 | 0.0040631 | 0.0 | 0.03 Comm | 0.080909 | 0.080909 | 0.080909 | 0.0 | 0.57 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.01 Other | | 0.2285 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146966 ave 146966 max 146966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146966 Ave neighs/atom = 1266.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using '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) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243317 -3.0452817 -3.0452817 -3.8536557 1.2883937 -0.99327488 -11.856086 -3.0452817 0 1243400 -3.0453473 -3.0453473 -0.037991609 -0.10964593 0.20410996 -0.20843885 -3.0453473 0 1243500 -3.0453475 -3.0453475 0.073738229 0.017265323 0.055246197 0.14870317 -3.0453475 0 1243600 -3.0453475 -3.0453475 5.9714182e-05 -0.0015483332 0.0023942586 -0.00066678281 -3.0453475 0 1243678 -3.0453475 -3.0453475 1.9896266e-07 -9.5731364e-07 3.646642e-07 1.1895374e-06 -3.0453475 0 Loop time of 5.48723 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04528167506 -3.04534747531 -3.04534747531 Force two-norm initial, final = 0.0169642 1.00881e-07 Force max component initial, final = 0.0162706 2.01994e-08 Final line search alpha, max atom move = 0.5 1.00997e-08 Iterations, force evaluations = 361 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3629 | 5.3629 | 5.3629 | 0.0 | 97.73 Neigh | 0.0040779 | 0.0040779 | 0.0040779 | 0.0 | 0.07 Comm | 0.031357 | 0.031357 | 0.031357 | 0.0 | 0.57 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Other | | 0.08851 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147019 ave 147019 max 147019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147019 Ave neighs/atom = 1267.41 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 : 1243678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243678 -3.0465524 -3.0465524 -4.5825297 1.4634114 -1.1922861 -14.018715 -3.0465524 0 1243700 -3.0466366 -3.0466366 0.0099448074 0.84156457 0.58826785 -1.399998 -3.0466366 0 1243800 -3.0466454 -3.0466454 -0.054266811 -0.045138568 0.24743276 -0.36509462 -3.0466454 0 1243900 -3.0466457 -3.0466457 -0.060799557 -0.077831534 -0.042822336 -0.061744801 -3.0466457 0 1244000 -3.0466457 -3.0466457 -0.00076308421 -0.067478904 -0.0034896903 0.068679341 -3.0466457 0 1244100 -3.0466458 -3.0466458 0.00036565085 -0.00056412857 -0.00074869447 0.0024097756 -3.0466458 0 1244200 -3.0466458 -3.0466458 0.00018914999 0.00061263561 0.00097288577 -0.0010180714 -3.0466458 0 1244300 -3.0466458 -3.0466458 -7.3029416e-07 -8.3131195e-06 -1.4747982e-05 2.0870219e-05 -3.0466458 0 1244384 -3.0466458 -3.0466458 1.4749898e-10 -2.498641e-07 2.1629977e-07 3.4006831e-08 -3.0466458 0 Loop time of 10.814 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 = -3.04655239874 -3.04664575968 -3.04664575968 Force two-norm initial, final = 0.0200516 2.54048e-09 Force max component initial, final = 0.0192327 5.57948e-10 Final line search alpha, max atom move = 0.5 2.78974e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.574 | 10.574 | 10.574 | 0.0 | 97.78 Neigh | 0.0041301 | 0.0041301 | 0.0041301 | 0.0 | 0.04 Comm | 0.06187 | 0.06187 | 0.06187 | 0.0 | 0.57 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.01 Other | | 0.1734 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147066 ave 147066 max 147066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147066 Ave neighs/atom = 1267.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244384 -3.0480229 -3.0480229 -5.2011453 1.5506241 -1.379536 -15.774524 -3.0480229 0 1244400 -3.0481244 -3.0481244 -0.047592821 0.60086606 0.13722232 -0.88086684 -3.0481244 0 1244500 -3.0481424 -3.0481424 -0.61122656 -0.51932321 -0.79558322 -0.51877325 -3.0481424 0 1244600 -3.0481428 -3.0481428 0.050282066 0.032508318 -0.0095816073 0.12791949 -3.0481428 0 1244700 -3.0481429 -3.0481429 0.0030607637 0.0099248945 0.023038788 -0.023781391 -3.0481429 0 1244800 -3.0481429 -3.0481429 -0.021575973 -0.025060727 -0.025530192 -0.014136999 -3.0481429 0 1244900 -3.0481429 -3.0481429 -0.0051360565 0.0045963191 -0.018074162 -0.001930327 -3.0481429 0 1245000 -3.0481429 -3.0481429 -0.00030202622 -0.0019040424 0.00069063529 0.00030732844 -3.0481429 0 1245100 -3.0481429 -3.0481429 -0.0013653436 -0.00098583914 -0.0023233344 -0.00078685717 -3.0481429 0 1245200 -3.0481429 -3.0481429 -0.00033682565 0.00033841884 -0.00051237902 -0.00083651677 -3.0481429 0 1245300 -3.0481429 -3.0481429 7.9473151e-06 1.0263419e-05 1.8225342e-05 -4.6468156e-06 -3.0481429 0 1245400 -3.0481429 -3.0481429 9.2519587e-06 5.4601654e-06 9.5154343e-06 1.2780276e-05 -3.0481429 0 1245441 -3.0481429 -3.0481429 -1.6819301e-09 -8.874942e-08 6.5430345e-08 1.8273285e-08 -3.0481429 0 Loop time of 16.2147 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 = -3.04802290318 -3.04814290234 -3.04814290234 Force two-norm initial, final = 0.0225551 2.1693e-09 Force max component initial, final = 0.0216338 5.84392e-10 Final line search alpha, max atom move = 0.5 2.92196e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.857 | 15.857 | 15.857 | 0.0 | 97.79 Neigh | 0.0040908 | 0.0040908 | 0.0040908 | 0.0 | 0.03 Comm | 0.092804 | 0.092804 | 0.092804 | 0.0 | 0.57 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.01 Other | | 0.2598 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147198 ave 147198 max 147198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147198 Ave neighs/atom = 1268.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245441 -3.0496385 -3.0496385 -5.5702884 1.5813358 -1.5066706 -16.78553 -3.0496385 0 1245500 -3.0497742 -3.0497742 -0.15288841 -0.27126625 -0.10797983 -0.079419144 -3.0497742 0 1245600 -3.049777 -3.049777 -0.058172272 -0.10228839 -0.024883391 -0.047345037 -3.049777 0 1245700 -3.0497771 -3.0497771 -0.015228625 -0.026739504 -0.0039139294 -0.015032442 -3.0497771 0 1245800 -3.0497771 -3.0497771 0.0017677568 0.0018765538 0.0034140549 1.26618e-05 -3.0497771 0 1245900 -3.0497771 -3.0497771 -0.0015124669 -0.0025508658 -0.00049488539 -0.0014916496 -3.0497771 0 1246000 -3.0497771 -3.0497771 0.00013332374 0.00013856424 0.00010532079 0.00015608619 -3.0497771 0 1246100 -3.0497771 -3.0497771 -1.161042e-06 -1.2688103e-06 -1.4269244e-06 -7.8739138e-07 -3.0497771 0 1246155 -3.0497771 -3.0497771 -2.8384474e-09 1.0121905e-08 -3.6138971e-09 -1.502335e-08 -3.0497771 0 Loop time of 10.9545 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 = -3.04963848714 -3.04977707261 -3.04977707261 Force two-norm initial, final = 0.0240037 1.82867e-10 Force max component initial, final = 0.0230111 4.00198e-11 Final line search alpha, max atom move = 0.5 2.00099e-11 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.706 | 10.706 | 10.706 | 0.0 | 97.73 Neigh | 0.008388 | 0.008388 | 0.008388 | 0.0 | 0.08 Comm | 0.062998 | 0.062998 | 0.062998 | 0.0 | 0.58 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.01 Other | | 0.1759 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147119 ave 147119 max 147119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147119 Ave neighs/atom = 1268.27 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 : 1246155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246155 -3.0512945 -3.0512945 -5.5961093 1.4763092 -1.5538428 -16.710794 -3.0512945 0 1246200 -3.0514225 -3.0514225 0.40017859 1.4077749 0.54643826 -0.75367739 -3.0514225 0 1246300 -3.0514333 -3.0514333 -0.38679745 -0.12014506 -0.53371613 -0.50653116 -3.0514333 0 1246400 -3.0514339 -3.0514339 -0.10462164 -0.031835442 -0.21227416 -0.069755324 -3.0514339 0 1246500 -3.051434 -3.051434 -0.018922877 -0.023583055 -0.05651532 0.023329745 -3.051434 0 1246600 -3.051434 -3.051434 -0.0015434783 0.00060579126 0.0023235289 -0.0075597552 -3.051434 0 1246700 -3.051434 -3.051434 0.00010565957 0.0001310817 0.00017158025 1.4316756e-05 -3.051434 0 1246788 -3.051434 -3.051434 -1.4087886e-07 -1.4778631e-08 1.1805928e-07 -5.2591724e-07 -3.051434 0 Loop time of 9.70842 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 = -3.05129454932 -3.05143398501 -3.05143398501 Force two-norm initial, final = 0.0238987 8.44129e-10 Force max component initial, final = 0.0228991 7.20719e-10 Final line search alpha, max atom move = 1 7.20719e-10 Iterations, force evaluations = 633 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4875 | 9.4875 | 9.4875 | 0.0 | 97.72 Neigh | 0.0081317 | 0.0081317 | 0.0081317 | 0.0 | 0.08 Comm | 0.055814 | 0.055814 | 0.055814 | 0.0 | 0.57 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.01 Other | | 0.1561 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147140 ave 147140 max 147140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147140 Ave neighs/atom = 1268.45 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 : 1246788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246788 -3.0528173 -3.0528173 -5.0454771 1.271535 -1.4482934 -14.959673 -3.0528173 0 1246800 -3.0529093 -3.0529093 0.5674178 0.91022627 0.89565882 -0.10363168 -3.0529093 0 1246900 -3.0529309 -3.0529309 -0.050578905 -0.090102648 -0.078369368 0.0167353 -3.0529309 0 1247000 -3.052931 -3.052931 0.0033014893 -0.012118587 0.012347173 0.0096758821 -3.052931 0 1247100 -3.052931 -3.052931 7.1514084e-05 0.00053378067 0.00030367682 -0.00062291524 -3.052931 0 1247163 -3.052931 -3.052931 1.5092622e-05 5.6672961e-06 1.5362161e-05 2.424841e-05 -3.052931 0 Loop time of 5.71687 on 1 procs for 375 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 = -3.0528173369 -3.05293102227 -3.05293102227 Force two-norm initial, final = 0.0214099 2.60392e-07 Force max component initial, final = 0.0204911 5.06474e-08 Final line search alpha, max atom move = 0.5 2.53237e-08 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5873 | 5.5873 | 5.5873 | 0.0 | 97.73 Neigh | 0.0041299 | 0.0041299 | 0.0041299 | 0.0 | 0.07 Comm | 0.032835 | 0.032835 | 0.032835 | 0.0 | 0.57 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Other | | 0.09217 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 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 : 1247163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247163 -3.0539636 -3.0539636 -3.736175 0.9292278 -1.1320758 -11.005677 -3.0539636 0 1247200 -3.0540254 -3.0540254 -0.1681934 -0.25081696 0.075424444 -0.32918769 -3.0540254 0 1247300 -3.0540284 -3.0540284 -0.15825267 -0.36130286 -0.031137846 -0.082317307 -3.0540284 0 1247400 -3.0540286 -3.0540286 0.022193258 0.035127264 -0.001582331 0.033034841 -3.0540286 0 1247500 -3.0540286 -3.0540286 0.0077629753 0.0080370086 0.0093024999 0.0059494173 -3.0540286 0 1247600 -3.0540286 -3.0540286 8.6879904e-05 -0.00012329145 7.9146885e-06 0.00037601647 -3.0540286 0 1247700 -3.0540286 -3.0540286 0.00030155185 0.00077452888 0.00072281027 -0.0005926836 -3.0540286 0 1247800 -3.0540286 -3.0540286 -1.3889817e-05 -1.4721371e-05 -2.0544718e-05 -6.4033627e-06 -3.0540286 0 1247873 -3.0540286 -3.0540286 -5.5594367e-09 -1.5064347e-07 -2.1955716e-07 3.5352232e-07 -3.0540286 0 Loop time of 10.8909 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 = -3.05396357166 -3.05402859992 -3.05402859992 Force two-norm initial, final = 0.015796 1.47339e-09 Force max component initial, final = 0.0150698 4.84097e-10 Final line search alpha, max atom move = 0.5 2.42049e-10 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.648 | 10.648 | 10.648 | 0.0 | 97.77 Neigh | 0.004154 | 0.004154 | 0.004154 | 0.0 | 0.04 Comm | 0.062425 | 0.062425 | 0.062425 | 0.0 | 0.57 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.01 Other | | 0.1751 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147126 ave 147126 max 147126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147126 Ave neighs/atom = 1268.33 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 : 1247873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247873 -3.0544749 -3.0544749 -1.6135599 0.46904965 -0.57877399 -4.7309554 -3.0544749 0 1247900 -3.0544929 -3.0544929 -0.053466504 -0.016824227 0.10605247 -0.24962775 -3.0544929 0 1248000 -3.0544946 -3.0544946 -0.023941664 -0.0095993643 -0.038550791 -0.023674838 -3.0544946 0 1248100 -3.0544947 -3.0544947 6.5753234e-05 -0.00042237532 0.0003488402 0.00027079482 -3.0544947 0 1248200 -3.0544947 -3.0544947 -5.5564539e-06 0.00024033386 -2.2596734e-05 -0.00023440648 -3.0544947 0 1248300 -3.0544947 -3.0544947 8.542549e-06 -1.0705323e-05 1.2916616e-05 2.3416354e-05 -3.0544947 0 1248400 -3.0544947 -3.0544947 -6.0311115e-06 -8.449864e-06 -4.6837491e-06 -4.9597214e-06 -3.0544947 0 1248490 -3.0544947 -3.0544947 2.2280487e-08 1.3656665e-08 3.0621266e-08 2.2563532e-08 -3.0544947 0 Loop time of 9.47315 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05447494777 -3.05449471473 -3.05449471473 Force two-norm initial, final = 0.00698 5.66915e-11 Force max component initial, final = 0.00647634 4.19152e-11 Final line search alpha, max atom move = 1 4.19152e-11 Iterations, force evaluations = 617 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2656 | 9.2656 | 9.2656 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054175 | 0.054175 | 0.054175 | 0.0 | 0.57 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.01 Other | | 0.1525 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147274 ave 147274 max 147274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147274 Ave neighs/atom = 1269.6 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 : 1248490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248490 -3.0541973 -3.0541973 1.0485438 -0.057321762 0.13202193 3.0709312 -3.0541973 0 1248500 -3.0542083 -3.0542083 0.14650838 0.2869482 0.11227641 0.040300522 -3.0542083 0 1248600 -3.0542111 -3.0542111 -0.016281583 -0.060148006 0.054167454 -0.042864196 -3.0542111 0 1248700 -3.0542114 -3.0542114 0.08507321 0.14619958 -0.05924011 0.16826015 -3.0542114 0 1248800 -3.0542115 -3.0542115 -0.0046346139 -0.0048237208 -0.0016284904 -0.0074516303 -3.0542115 0 1248890 -3.0542115 -3.0542115 9.0050272e-05 -2.9906178e-05 0.00036866966 -6.8612662e-05 -3.0542115 0 Loop time of 6.12124 on 1 procs for 400 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 = -3.05419725589 -3.05421149398 -3.05421149398 Force two-norm initial, final = 0.00472314 8.68574e-07 Force max component initial, final = 0.00420344 5.04657e-07 Final line search alpha, max atom move = 0.5 2.52328e-07 Iterations, force evaluations = 400 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9838 | 5.9838 | 5.9838 | 0.0 | 97.75 Neigh | 0.0040767 | 0.0040767 | 0.0040767 | 0.0 | 0.07 Comm | 0.035081 | 0.035081 | 0.035081 | 0.0 | 0.57 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.01 Other | | 0.09782 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147218 ave 147218 max 147218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147218 Ave neighs/atom = 1269.12 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 : 1248890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248890 -3.0531864 -3.0531864 3.67282 -0.59605217 0.84922424 10.765288 -3.0531864 0 1248900 -3.053232 -3.053232 -0.27869336 0.38339582 -0.67575777 -0.54371813 -3.053232 0 1249000 -3.0532425 -3.0532425 -0.31430791 -0.44363567 -0.10551087 -0.3937772 -3.0532425 0 1249100 -3.0532434 -3.0532434 0.069871102 0.1337804 -0.095796974 0.17162988 -3.0532434 0 1249200 -3.0532435 -3.0532435 -0.0031915095 -0.021239567 0.061453462 -0.049788424 -3.0532435 0 1249300 -3.0532436 -3.0532436 0.014018093 0.022603288 0.019411915 3.9076779e-05 -3.0532436 0 1249400 -3.0532436 -3.0532436 0.0057803701 0.0065239775 0.0087215696 0.0020955631 -3.0532436 0 1249500 -3.0532436 -3.0532436 0.00018805122 0.00013184387 0.00025861245 0.00017369734 -3.0532436 0 1249600 -3.0532436 -3.0532436 -4.7073533e-07 7.5462695e-07 -4.128175e-07 -1.7540154e-06 -3.0532436 0 1249655 -3.0532436 -3.0532436 6.1256811e-07 -4.0578582e-07 1.0597093e-06 1.1837808e-06 -3.0532436 0 Loop time of 11.7505 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 = -3.05318638312 -3.05324358791 -3.05324358791 Force two-norm initial, final = 0.0154369 2.72159e-09 Force max component initial, final = 0.0147363 1.62036e-09 Final line search alpha, max atom move = 1 1.62036e-09 Iterations, force evaluations = 765 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.481 | 11.481 | 11.481 | 0.0 | 97.70 Neigh | 0.012185 | 0.012185 | 0.012185 | 0.0 | 0.10 Comm | 0.067603 | 0.067603 | 0.067603 | 0.0 | 0.58 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.01 Other | | 0.1892 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147166 ave 147166 max 147166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147166 Ave neighs/atom = 1268.67 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 : 1249655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249655 -3.0516821 -3.0516821 5.6188547 -1.1216296 1.3750315 16.603162 -3.0516821 0 1249700 -3.0517952 -3.0517952 0.40815877 0.73058844 0.36310963 0.13077824 -3.0517952 0 1249800 -3.0517997 -3.0517997 0.046023227 0.013764184 0.054694628 0.069610868 -3.0517997 0 1249900 -3.0517999 -3.0517999 0.010104087 0.012594578 -0.013644575 0.031362259 -3.0517999 0 1250000 -3.0517999 -3.0517999 -0.0038312713 -0.01906994 -0.0024034254 0.0099795517 -3.0517999 0 1250100 -3.0517999 -3.0517999 -0.00043223458 0.0046937854 -0.0028344868 -0.0031560024 -3.0517999 0 1250200 -3.0517999 -3.0517999 2.8137891e-05 -0.0007792983 0.00042782896 0.00043588301 -3.0517999 0 1250300 -3.0517999 -3.0517999 -1.1612552e-08 2.7480287e-06 2.5895e-07 -3.0418164e-06 -3.0517999 0 1250365 -3.0517999 -3.0517999 -3.6238706e-09 -3.9751673e-08 1.4468188e-08 1.4411873e-08 -3.0517999 0 Loop time of 10.8995 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 = -3.05168209195 -3.05179990104 -3.05179990104 Force two-norm initial, final = 0.0237266 1.87359e-09 Force max component initial, final = 0.0227326 3.99314e-10 Final line search alpha, max atom move = 0.5 1.99657e-10 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.644 | 10.644 | 10.644 | 0.0 | 97.66 Neigh | 0.016418 | 0.016418 | 0.016418 | 0.0 | 0.15 Comm | 0.063056 | 0.063056 | 0.063056 | 0.0 | 0.58 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.01 Other | | 0.1748 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147090 ave 147090 max 147090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147090 Ave neighs/atom = 1268.02 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 : 1250365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250365 -3.0499689 -3.0499689 6.638297 -1.5149384 1.6414119 19.788418 -3.0499689 0 1250400 -3.0501206 -3.0501206 1.3724168 1.3877539 1.4146989 1.3147975 -3.0501206 0 1250500 -3.0501277 -3.0501277 0.13426859 -0.12622832 0.134702 0.39433208 -3.0501277 0 1250600 -3.0501278 -3.0501278 0.018849265 0.012645578 0.056926481 -0.013024265 -3.0501278 0 1250700 -3.0501279 -3.0501279 -0.0074738648 -0.008116272 -0.0024346179 -0.011870704 -3.0501279 0 1250800 -3.0501279 -3.0501279 0.00032425426 -0.0040015256 0.0048912632 8.3025236e-05 -3.0501279 0 1250900 -3.0501279 -3.0501279 3.5746882e-05 0.00061563819 -0.00041572049 -9.2677056e-05 -3.0501279 0 1251000 -3.0501279 -3.0501279 6.1154459e-05 -0.00029023095 7.4378508e-05 0.00039931582 -3.0501279 0 1251100 -3.0501279 -3.0501279 2.5958892e-06 -2.9480542e-06 2.559959e-06 8.1757629e-06 -3.0501279 0 1251123 -3.0501279 -3.0501279 2.3514114e-07 1.3017465e-07 1.0572676e-06 -4.8201889e-07 -3.0501279 0 Loop time of 11.6291 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04996889121 -3.05012786021 -3.05012786021 Force two-norm initial, final = 0.0282658 3.68008e-09 Force max component initial, final = 0.027103 1.44856e-09 Final line search alpha, max atom move = 0.5 7.24282e-10 Iterations, force evaluations = 758 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.363 | 11.363 | 11.363 | 0.0 | 97.71 Neigh | 0.01228 | 0.01228 | 0.01228 | 0.0 | 0.11 Comm | 0.066855 | 0.066855 | 0.066855 | 0.0 | 0.57 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.01 Other | | 0.1862 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147106 ave 147106 max 147106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147106 Ave neighs/atom = 1268.16 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 : 1251123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251123 -3.0482641 -3.0482641 6.8286374 -1.7429694 1.6885698 20.540312 -3.0482641 0 1251200 -3.0484296 -3.0484296 -0.053512825 -0.12565288 0.19186305 -0.22674865 -3.0484296 0 1251300 -3.0484312 -3.0484312 0.019285534 -0.056464672 -0.006343297 0.12066457 -3.0484312 0 1251400 -3.0484312 -3.0484312 -0.0750209 -0.052830228 -0.075662665 -0.096569806 -3.0484312 0 1251500 -3.0484313 -3.0484313 0.0049037761 0.0059905703 0.0037804542 0.0049403039 -3.0484313 0 1251600 -3.0484313 -3.0484313 -0.00023898226 -0.0029836069 0.0045782931 -0.002311633 -3.0484313 0 1251700 -3.0484313 -3.0484313 -0.00010492574 -0.00019096117 -4.6251677e-05 -7.7564361e-05 -3.0484313 0 1251800 -3.0484313 -3.0484313 1.174213e-06 -8.1551775e-06 7.8185395e-06 3.8592771e-06 -3.0484313 0 1251865 -3.0484313 -3.0484313 3.2368864e-07 5.9220635e-07 2.6591891e-07 1.1294065e-07 -3.0484313 0 Loop time of 11.3853 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 = -3.04826409551 -3.04843126342 -3.04843126342 Force two-norm initial, final = 0.0293432 1.03548e-09 Force max component initial, final = 0.0281443 8.11885e-10 Final line search alpha, max atom move = 1 8.11885e-10 Iterations, force evaluations = 742 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.119 | 11.119 | 11.119 | 0.0 | 97.66 Neigh | 0.016298 | 0.016298 | 0.016298 | 0.0 | 0.14 Comm | 0.065468 | 0.065468 | 0.065468 | 0.0 | 0.58 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.01 Other | | 0.1832 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147102 ave 147102 max 147102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147102 Ave neighs/atom = 1268.12 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 : 1251865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251865 -3.0466945 -3.0466945 6.445796 -1.7839357 1.5806383 19.540685 -3.0466945 0 1251900 -3.0468374 -3.0468374 0.39636429 0.59969564 0.071381188 0.51801603 -3.0468374 0 1252000 -3.0468436 -3.0468436 -0.19881488 -0.53246918 -0.23472046 0.17074501 -3.0468436 0 1252100 -3.0468442 -3.0468442 -0.0098914591 -0.11089527 -0.14997125 0.23119214 -3.0468442 0 1252200 -3.0468444 -3.0468444 0.0093981197 -0.022372402 -0.099701645 0.15026841 -3.0468444 0 1252300 -3.0468444 -3.0468444 -0.032001148 -0.040221867 -0.024955861 -0.030825716 -3.0468444 0 1252400 -3.0468444 -3.0468444 -0.0051813446 -0.0062608334 -0.0043474883 -0.0049357121 -3.0468444 0 1252500 -3.0468444 -3.0468444 -0.00034799856 0.00026117608 -0.00054790478 -0.00075726697 -3.0468444 0 1252576 -3.0468444 -3.0468444 6.8247529e-07 8.5052282e-05 2.8772985e-06 -8.5882155e-05 -3.0468444 0 Loop time of 10.8674 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 = -3.0466945178 -3.0468444466 -3.0468444466 Force two-norm initial, final = 0.027919 3.39782e-07 Force max component initial, final = 0.0267861 1.17722e-07 Final line search alpha, max atom move = 0.5 5.88609e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.616 | 10.616 | 10.616 | 0.0 | 97.69 Neigh | 0.012102 | 0.012102 | 0.012102 | 0.0 | 0.11 Comm | 0.06278 | 0.06278 | 0.06278 | 0.0 | 0.58 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.01 Other | | 0.1752 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146954 ave 146954 max 146954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146954 Ave neighs/atom = 1266.84 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 : 1252576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252576 -3.0453233 -3.0453233 5.7005402 -1.7244843 1.3784336 17.447671 -3.0453233 0 1252600 -3.045434 -3.045434 -0.34999939 -0.010315015 -0.37652298 -0.66316018 -3.045434 0 1252700 -3.0454424 -3.0454424 -0.33170918 -0.40886261 -0.37974861 -0.20651631 -3.0454424 0 1252800 -3.045443 -3.045443 0.013834257 0.082175626 0.066706046 -0.1073789 -3.045443 0 1252900 -3.045443 -3.045443 0.029424637 0.014420355 0.016360172 0.057493385 -3.045443 0 1253000 -3.045443 -3.045443 -0.032853189 0.0045232845 -0.058167719 -0.044915133 -3.045443 0 1253100 -3.045443 -3.045443 2.5065168e-05 0.00015739482 -5.2834637e-05 -2.9364676e-05 -3.045443 0 1253200 -3.045443 -3.045443 3.4450696e-06 7.6936607e-06 5.9750751e-06 -3.333527e-06 -3.045443 0 1253300 -3.045443 -3.045443 -3.0743501e-08 4.0883327e-08 -9.8823675e-08 -3.4290155e-08 -3.045443 0 1253362 -3.045443 -3.045443 1.7763362e-08 3.1106401e-08 1.0274625e-08 1.1909058e-08 -3.045443 0 Loop time of 12.0408 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04532326144 -3.04544304061 -3.04544304061 Force two-norm initial, final = 0.0249379 6.55463e-11 Force max component initial, final = 0.0239271 4.26775e-11 Final line search alpha, max atom move = 1 4.26775e-11 Iterations, force evaluations = 786 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.76 | 11.76 | 11.76 | 0.0 | 97.67 Neigh | 0.01625 | 0.01625 | 0.01625 | 0.0 | 0.13 Comm | 0.069741 | 0.069741 | 0.069741 | 0.0 | 0.58 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.01 Other | | 0.194 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146890 ave 146890 max 146890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146890 Ave neighs/atom = 1266.29 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 : 1253362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253362 -3.0441772 -3.0441772 4.7966751 -1.5453731 1.1437307 14.791668 -3.0441772 0 1253400 -3.0442585 -3.0442585 -0.36890904 -1.4053594 -0.0065908748 0.30522316 -3.0442585 0 1253500 -3.0442638 -3.0442638 -0.074096951 -0.024582931 -0.076031001 -0.12167692 -3.0442638 0 1253600 -3.0442639 -3.0442639 0.015267801 0.031911701 -0.0019396096 0.015831312 -3.0442639 0 1253700 -3.0442639 -3.0442639 -0.002725636 -0.023491383 0.00063001724 0.014684458 -3.0442639 0 1253800 -3.0442639 -3.0442639 -0.003154161 -0.003390121 0.0077789421 -0.013851304 -3.0442639 0 1253900 -3.0442639 -3.0442639 -0.0014383588 -0.0023592335 0.0027431595 -0.0046990024 -3.0442639 0 1254000 -3.0442639 -3.0442639 3.3823693e-05 -0.0016838332 0.0028210444 -0.0010357401 -3.0442639 0 1254076 -3.0442639 -3.0442639 -0.00042274266 -0.0004478825 -0.00053296722 -0.00028737825 -3.0442639 0 Loop time of 10.9455 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 = energy tolerance Energy initial, next-to-last, final = -3.04417719262 -3.04426393866 -3.04426393866 Force two-norm initial, final = 0.0211479 1.12699e-06 Force max component initial, final = 0.0202925 7.31387e-07 Final line search alpha, max atom move = 1 7.31387e-07 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.693 | 10.693 | 10.693 | 0.0 | 97.69 Neigh | 0.012238 | 0.012238 | 0.012238 | 0.0 | 0.11 Comm | 0.062889 | 0.062889 | 0.062889 | 0.0 | 0.57 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.01 Other | | 0.1767 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146754 ave 146754 max 146754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146754 Ave neighs/atom = 1265.12 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 : 1254076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254076 -3.0432648 -3.0432648 3.8253283 -1.2838854 0.89923876 11.860632 -3.0432648 0 1254100 -3.0433165 -3.0433165 -0.57727819 -0.31685104 -0.27789994 -1.1370836 -3.0433165 0 1254200 -3.0433203 -3.0433203 -0.5742598 -0.77897198 -0.66039208 -0.28341534 -3.0433203 0 1254300 -3.0433212 -3.0433212 0.039659592 -0.067927318 -0.10942804 0.29633413 -3.0433212 0 1254400 -3.0433214 -3.0433214 0.052171543 0.058774145 0.070797241 0.026943243 -3.0433214 0 1254500 -3.0433215 -3.0433215 -0.013441633 0.00201876 0.0011263619 -0.043470021 -3.0433215 0 1254600 -3.0433215 -3.0433215 -7.998723e-05 -0.0028754597 -0.0021987933 0.0048342914 -3.0433215 0 1254700 -3.0433215 -3.0433215 4.0706464e-05 0.0001844986 0.00022942418 -0.00029180339 -3.0433215 0 1254787 -3.0433215 -3.0433215 -4.2757281e-08 -6.2173791e-07 -6.3635965e-07 1.1298257e-06 -3.0433215 0 Loop time of 10.8844 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 = -3.04326476722 -3.04332147182 -3.04332147182 Force two-norm initial, final = 0.0169628 1.56639e-08 Force max component initial, final = 0.0162769 3.42048e-09 Final line search alpha, max atom move = 0.5 1.71024e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.637 | 10.637 | 10.637 | 0.0 | 97.73 Neigh | 0.0081596 | 0.0081596 | 0.0081596 | 0.0 | 0.07 Comm | 0.062657 | 0.062657 | 0.062657 | 0.0 | 0.58 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.01 Other | | 0.1753 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146638 ave 146638 max 146638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146638 Ave neighs/atom = 1264.12 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 : 1254787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254787 -3.0425863 -3.0425863 2.8360438 -0.99138821 0.67030391 8.8292158 -3.0425863 0 1254800 -3.0426134 -3.0426134 0.08698777 -2.2689498 0.12175507 2.408158 -3.0426134 0 1254900 -3.0426186 -3.0426186 -0.0086192325 -0.011132059 -0.038122894 0.023397256 -3.0426186 0 1255000 -3.0426186 -3.0426186 -0.00084376343 -0.023678483 0.017490533 0.0036566596 -3.0426186 0 1255100 -3.0426186 -3.0426186 0.0028410007 0.0017546468 0.012637768 -0.0058694128 -3.0426186 0 1255200 -3.0426186 -3.0426186 0.0011934382 0.0026501237 0.0016027996 -0.00067260863 -3.0426186 0 1255300 -3.0426186 -3.0426186 2.9158637e-06 0.00012659584 -0.000249546 0.00013169775 -3.0426186 0 1255400 -3.0426186 -3.0426186 -6.3088425e-05 -9.0547578e-05 -4.005283e-05 -5.8664867e-05 -3.0426186 0 1255498 -3.0426186 -3.0426186 3.8203833e-08 1.4411071e-05 -8.610469e-07 -1.3435413e-05 -3.0426186 0 Loop time of 10.8775 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 = -3.04258627062 -3.04261862399 -3.04261862399 Force two-norm initial, final = 0.0126382 2.9537e-08 Force max component initial, final = 0.01212 1.97869e-08 Final line search alpha, max atom move = 0.5 9.89345e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.63 | 10.63 | 10.63 | 0.0 | 97.73 Neigh | 0.0080502 | 0.0080502 | 0.0080502 | 0.0 | 0.07 Comm | 0.062836 | 0.062836 | 0.062836 | 0.0 | 0.58 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.01 Other | | 0.1756 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146705 ave 146705 max 146705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146705 Ave neighs/atom = 1264.7 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 : 1255498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255498 -3.0421388 -3.0421388 1.860546 -0.66296652 0.4343138 5.8102906 -3.0421388 0 1255500 -3.0421397 -3.0421397 0.28967423 0.91750726 0.72416276 -0.77264731 -3.0421397 0 1255600 -3.0421536 -3.0421536 0.014534159 -0.020018496 -0.036400499 0.10002147 -3.0421536 0 1255700 -3.0421536 -3.0421536 0.0017759948 0.0022983062 0.00023993447 0.0027897436 -3.0421536 0 1255800 -3.0421536 -3.0421536 0.00026719592 0.00024846101 -0.00018575612 0.00073888287 -3.0421536 0 1255853 -3.0421536 -3.0421536 -1.580346e-08 1.3177404e-07 -9.0928386e-08 -8.825603e-08 -3.0421536 0 Loop time of 5.42446 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 = -3.0421387625 -3.04215363066 -3.04215363066 Force two-norm initial, final = 0.00832945 1.7997e-08 Force max component initial, final = 0.00797754 3.78652e-09 Final line search alpha, max atom move = 0.5 1.89326e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3013 | 5.3013 | 5.3013 | 0.0 | 97.73 Neigh | 0.004101 | 0.004101 | 0.004101 | 0.0 | 0.08 Comm | 0.031147 | 0.031147 | 0.031147 | 0.0 | 0.57 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Other | | 0.08743 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146745 ave 146745 max 146745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146745 Ave neighs/atom = 1265.04 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255853 -3.0419195 -3.0419195 0.92270846 -0.31447216 0.21265048 2.8699471 -3.0419195 0 1255900 -3.0419238 -3.0419238 -0.026457765 -0.081330475 -0.049497861 0.051455041 -3.0419238 0 1256000 -3.0419239 -3.0419239 0.028228664 0.02820704 0.029170211 0.02730874 -3.0419239 0 1256100 -3.041924 -3.041924 -0.00031025629 0.00065910945 0.00066360943 -0.0022534878 -3.041924 0 1256200 -3.041924 -3.041924 -4.2180765e-05 -6.2062476e-05 -4.6662143e-05 -1.7817678e-05 -3.041924 0 1256300 -3.041924 -3.041924 -9.9299068e-07 -5.1669913e-06 -8.3740957e-07 3.0254289e-06 -3.041924 0 1256400 -3.041924 -3.041924 3.3236683e-09 -2.4323419e-08 1.1480074e-07 -8.0506315e-08 -3.041924 0 1256500 -3.041924 -3.041924 4.8040855e-10 2.290856e-09 -8.7881191e-10 2.9181519e-11 -3.041924 0 1256509 -3.041924 -3.041924 2.9834195e-10 1.2513018e-09 -3.7932163e-10 2.3045633e-11 -3.041924 0 Loop time of 10.0282 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04191948531 -3.04192396205 -3.04192396205 Force two-norm initial, final = 0.00414108 1.97464e-12 Force max component initial, final = 0.00394099 1.71841e-12 Final line search alpha, max atom move = 1 1.71841e-12 Iterations, force evaluations = 656 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8082 | 9.8082 | 9.8082 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05752 | 0.05752 | 0.05752 | 0.0 | 0.57 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.01 Other | | 0.1616 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146846 ave 146846 max 146846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146846 Ave neighs/atom = 1265.91 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 : 1256509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256509 -3.0419266 -3.0419266 0.0077571859 0.023460993 0.0097673178 -0.0099567532 -3.0419266 0 1256600 -3.0419276 -3.0419276 0.012446848 -0.0018924007 0.0069253805 0.032307564 -3.0419276 0 1256700 -3.0419277 -3.0419277 0.006365621 0.0067820403 0.0047970543 0.0075177685 -3.0419277 0 1256800 -3.0419277 -3.0419277 0.00071007464 0.00071204749 0.00081299922 0.00060517721 -3.0419277 0 1256864 -3.0419277 -3.0419277 -5.4810311e-06 -6.7612152e-06 -2.9815265e-06 -6.7003516e-06 -3.0419277 0 Loop time of 5.41134 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 = -3.04192656587 -3.04192765568 -3.04192765568 Force two-norm initial, final = 0.000564914 2.09501e-07 Force max component initial, final = 0.00020261 5.04556e-08 Final line search alpha, max atom move = 0.5 2.52278e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2925 | 5.2925 | 5.2925 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031049 | 0.031049 | 0.031049 | 0.0 | 0.57 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Other | | 0.08735 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146801 ave 146801 max 146801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146801 Ave neighs/atom = 1265.53 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 : 1256864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256864 -3.0421602 -3.0421602 -0.90614325 0.33432588 -0.20968879 -2.8430668 -3.0421602 0 1256900 -3.0421645 -3.0421645 0.044020382 -0.04534774 0.0049787068 0.17243018 -3.0421645 0 1257000 -3.0421647 -3.0421647 0.037129049 0.045055334 0.04013119 0.026200623 -3.0421647 0 1257100 -3.0421647 -3.0421647 -0.0024406385 -0.0016829435 -0.0027743429 -0.0028646291 -3.0421647 0 1257143 -3.0421647 -3.0421647 0.00042557175 0.0010493662 0.00012623404 0.00010111502 -3.0421647 0 Loop time of 4.25005 on 1 procs for 279 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04216019973 -3.04216474755 -3.04216474755 Force two-norm initial, final = 0.00410233 1.46782e-06 Force max component initial, final = 0.00390435 1.44097e-06 Final line search alpha, max atom move = 1 1.44097e-06 Iterations, force evaluations = 279 555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.157 | 4.157 | 4.157 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024217 | 0.024217 | 0.024217 | 0.0 | 0.57 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Other | | 0.06844 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146733 ave 146733 max 146733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146733 Ave neighs/atom = 1264.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257143 -3.0426224 -3.0426224 -1.7884391 0.64322183 -0.41707914 -5.5914599 -3.0426224 0 1257200 -3.0426368 -3.0426368 -0.013433091 -0.039115753 -0.024672133 0.023488614 -3.0426368 0 1257300 -3.042637 -3.042637 -0.026734788 -0.0083510328 -0.0092070478 -0.062646284 -3.042637 0 1257400 -3.0426371 -3.0426371 -0.00079025957 -0.0067345538 -0.005831928 0.010195703 -3.0426371 0 1257496 -3.0426371 -3.0426371 3.6582603e-05 9.6494452e-05 9.0503056e-05 -7.7249697e-05 -3.0426371 0 Loop time of 5.3904 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0426223993 -3.04263706161 -3.04263706161 Force two-norm initial, final = 0.00801071 2.73505e-07 Force max component initial, final = 0.00767814 1.32485e-07 Final line search alpha, max atom move = 0.5 6.62423e-08 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2683 | 5.2683 | 5.2683 | 0.0 | 97.73 Neigh | 0.0041361 | 0.0041361 | 0.0041361 | 0.0 | 0.08 Comm | 0.031006 | 0.031006 | 0.031006 | 0.0 | 0.58 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Other | | 0.08656 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146748 ave 146748 max 146748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146748 Ave neighs/atom = 1265.07 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257496 -3.0433161 -3.0433161 -2.6357194 0.91285535 -0.60715884 -8.2128546 -3.0433161 0 1257500 -3.0433351 -3.0433351 -4.7046574 -8.7862901 -0.93559961 -4.3920826 -3.0433351 0 1257600 -3.043347 -3.043347 -0.21838247 -0.21457168 -0.023137963 -0.41743776 -3.043347 0 1257700 -3.0433472 -3.0433472 -0.022187969 0.014971484 -0.038624873 -0.042910518 -3.0433472 0 1257800 -3.0433472 -3.0433472 -0.01480374 0.013104215 -0.023455247 -0.034060187 -3.0433472 0 1257900 -3.0433472 -3.0433472 -0.0011984348 -0.00073369926 -0.003758279 0.00089667372 -3.0433472 0 1258000 -3.0433472 -3.0433472 -0.00011511368 -0.00024855887 -4.3478769e-05 -5.330339e-05 -3.0433472 0 1258100 -3.0433472 -3.0433472 -5.0348249e-08 -1.5444142e-07 1.3403702e-08 -1.0007032e-08 -3.0433472 0 1258200 -3.0433472 -3.0433472 -4.3038511e-11 -6.7088689e-09 -5.4304864e-09 1.201024e-08 -3.0433472 0 1258300 -3.0433472 -3.0433472 4.0949807e-10 -1.2860656e-09 -4.4387772e-09 6.953337e-09 -3.0433472 0 1258397 -3.0433472 -3.0433472 -1.9794334e-10 -1.2483312e-10 -2.2109397e-10 -2.4790294e-10 -3.0433472 0 Loop time of 13.7043 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 = -3.04331610999 -3.04334722912 -3.04334722912 Force two-norm initial, final = 0.0117492 5.43563e-13 Force max component initial, final = 0.0112762 3.40371e-13 Final line search alpha, max atom move = 1 3.40371e-13 Iterations, force evaluations = 901 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.399 | 13.399 | 13.399 | 0.0 | 97.77 Neigh | 0.0040491 | 0.0040491 | 0.0040491 | 0.0 | 0.03 Comm | 0.078957 | 0.078957 | 0.078957 | 0.0 | 0.58 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.01 Other | | 0.2216 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146862 ave 146862 max 146862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146862 Ave neighs/atom = 1266.05 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 : 1258397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258397 -3.0442435 -3.0442435 -3.4736304 1.1398983 -0.80984227 -10.750947 -3.0442435 0 1258400 -3.0442508 -3.0442508 3.2297233 -4.3636247 1.4573147 12.59548 -3.0442508 0 1258500 -3.0442966 -3.0442966 -0.12338427 -0.61269574 0.31230529 -0.06976238 -3.0442966 0 1258600 -3.0442969 -3.0442969 0.00031418467 -0.019112684 0.025805577 -0.0057503393 -3.0442969 0 1258700 -3.0442969 -3.0442969 -0.0026593573 0.015514604 0.010119282 -0.033611958 -3.0442969 0 1258800 -3.044297 -3.044297 -0.0015331869 -0.00087487628 -0.00058046888 -0.0031442155 -3.044297 0 1258900 -3.044297 -3.044297 -0.001220345 -0.00064486414 -0.002481092 -0.00053507887 -3.044297 0 1259000 -3.044297 -3.044297 -2.4855684e-05 -5.9283654e-05 -3.6493173e-06 -1.1634081e-05 -3.044297 0 1259100 -3.044297 -3.044297 -2.4960895e-07 5.1866301e-08 5.0535004e-07 -1.3060432e-06 -3.044297 0 1259200 -3.044297 -3.044297 5.5755077e-08 1.3041612e-08 6.0763467e-08 9.3460152e-08 -3.044297 0 1259208 -3.044297 -3.044297 -2.0085387e-08 2.1081702e-08 -7.4466994e-08 -6.8708687e-09 -3.044297 0 Loop time of 12.396 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04424353828 -3.0442969524 -3.0442969524 Force two-norm initial, final = 0.0153665 1.25373e-10 Force max component initial, final = 0.0147579 1.02196e-10 Final line search alpha, max atom move = 0.5 5.10982e-11 Iterations, force evaluations = 811 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.12 | 12.12 | 12.12 | 0.0 | 97.78 Neigh | 0.004066 | 0.004066 | 0.004066 | 0.0 | 0.03 Comm | 0.071074 | 0.071074 | 0.071074 | 0.0 | 0.57 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.01 Other | | 0.1995 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146970 ave 146970 max 146970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146970 Ave neighs/atom = 1266.98 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 : 1259208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259208 -3.0454029 -3.0454029 -4.2338995 1.3411013 -0.99355157 -13.049248 -3.0454029 0 1259300 -3.0454788 -3.0454788 0.50187342 0.14763912 0.89963902 0.45834212 -3.0454788 0 1259400 -3.0454821 -3.0454821 0.02432373 0.16861162 0.010835672 -0.1064761 -3.0454821 0 1259500 -3.0454829 -3.0454829 -0.002602119 0.035343564 -0.084284858 0.041134937 -3.0454829 0 1259600 -3.045483 -3.045483 0.045029863 0.050666315 0.04298186 0.041441414 -3.045483 0 1259700 -3.045483 -3.045483 0.004898102 -0.00028335868 0.00087144146 0.014106223 -3.045483 0 1259800 -3.045483 -3.045483 -0.0011408721 -0.007415171 -0.0059930587 0.0099856134 -3.045483 0 1259900 -3.045483 -3.045483 -0.00072742331 -0.00093737015 -0.0010492311 -0.00019566866 -3.045483 0 1259924 -3.045483 -3.045483 5.1423866e-06 3.4678678e-06 8.3363367e-06 3.6229551e-06 -3.045483 0 Loop time of 10.9434 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 = -3.04540289967 -3.04548302548 -3.04548302548 Force two-norm initial, final = 0.0186485 7.99592e-08 Force max component initial, final = 0.0179079 1.81672e-08 Final line search alpha, max atom move = 0.5 9.08359e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.699 | 10.699 | 10.699 | 0.0 | 97.77 Neigh | 0.0040612 | 0.0040612 | 0.0040612 | 0.0 | 0.04 Comm | 0.062866 | 0.062866 | 0.062866 | 0.0 | 0.57 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.01 Other | | 0.1761 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147074 ave 147074 max 147074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147074 Ave neighs/atom = 1267.88 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259924 -3.0467817 -3.0467817 -4.9368691 1.4583113 -1.1709127 -15.098006 -3.0467817 0 1260000 -3.0468847 -3.0468847 -0.59306039 -0.96657137 0.0019825046 -0.81459229 -3.0468847 0 1260100 -3.0468895 -3.0468895 0.099765665 0.28995907 -0.10561007 0.11494799 -3.0468895 0 1260200 -3.0468902 -3.0468902 0.058367257 0.11094694 0.15720777 -0.093052941 -3.0468902 0 1260300 -3.0468905 -3.0468905 -0.0078947659 0.049070519 -0.061550327 -0.01120449 -3.0468905 0 1260400 -3.0468905 -3.0468905 0.0014891278 -0.0042822455 0.00069250002 0.0080571287 -3.0468905 0 1260500 -3.0468905 -3.0468905 0.0027547529 0.0065477214 0.00094158256 0.00077495471 -3.0468905 0 1260600 -3.0468905 -3.0468905 -0.0006121998 -0.0016936644 -0.0023728101 0.0022298751 -3.0468905 0 1260700 -3.0468905 -3.0468905 -5.3566922e-05 7.338765e-06 -6.7750526e-05 -0.00010028901 -3.0468905 0 1260800 -3.0468905 -3.0468905 -3.5913073e-07 -2.8154623e-07 -9.2943779e-07 1.3359184e-07 -3.0468905 0 1260900 -3.0468905 -3.0468905 -1.815188e-09 -7.215765e-09 -5.3529071e-09 7.1231081e-09 -3.0468905 0 1260986 -3.0468905 -3.0468905 -6.3084824e-13 6.3031102e-12 5.5795953e-12 -1.377525e-11 -3.0468905 0 Loop time of 16.2107 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 = quadratic factors are zero Energy initial, next-to-last, final = -3.04678167648 -3.04689052068 -3.04689052068 Force two-norm initial, final = 0.0215658 7.30315e-14 Force max component initial, final = 0.0207126 1.88984e-14 Final line search alpha, max atom move = 1 1.88984e-14 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.851 | 15.851 | 15.851 | 0.0 | 97.78 Neigh | 0.00404 | 0.00404 | 0.00404 | 0.0 | 0.02 Comm | 0.093025 | 0.093025 | 0.093025 | 0.0 | 0.57 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.01 Other | | 0.2617 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147126 ave 147126 max 147126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147126 Ave neighs/atom = 1268.33 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 : 1260986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260986 -3.0483474 -3.0483474 -5.487801 1.4809447 -1.3171414 -16.627206 -3.0483474 0 1261000 -3.0484568 -3.0484568 0.45203322 -6.3619265 4.7849239 2.9331022 -3.0484568 0 1261100 -3.048479 -3.048479 0.077681058 0.71509138 0.28351889 -0.76556709 -3.048479 0 1261200 -3.0484817 -3.0484817 -0.081378119 -0.0019914084 -0.29577063 0.053627678 -3.0484817 0 1261300 -3.0484818 -3.0484818 0.023104879 0.043237939 0.056444065 -0.030367366 -3.0484818 0 1261400 -3.0484819 -3.0484819 0.005859404 0.048700884 -0.068885191 0.037762519 -3.0484819 0 1261500 -3.0484819 -3.0484819 0.001912018 0.0023962874 0.0002644698 0.0030752968 -3.0484819 0 1261600 -3.0484819 -3.0484819 0.00076358073 0.0039403868 -0.0014430634 -0.00020658124 -3.0484819 0 1261690 -3.0484819 -3.0484819 4.0219945e-06 -2.1444466e-05 2.8415725e-05 5.0947248e-06 -3.0484819 0 Loop time of 10.7627 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 = -3.04834740502 -3.04848186516 -3.04848186516 Force two-norm initial, final = 0.0237415 7.09019e-08 Force max component initial, final = 0.0228017 3.89537e-08 Final line search alpha, max atom move = 0.5 1.94768e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.523 | 10.523 | 10.523 | 0.0 | 97.77 Neigh | 0.0040472 | 0.0040472 | 0.0040472 | 0.0 | 0.04 Comm | 0.061599 | 0.061599 | 0.061599 | 0.0 | 0.57 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.01 Other | | 0.173 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147239 ave 147239 max 147239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147239 Ave neighs/atom = 1269.3 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261690 -3.0500314 -3.0500314 -5.7635654 1.4214492 -1.3923994 -17.319746 -3.0500314 0 1261700 -3.0501464 -3.0501464 -3.4469414 -6.5562982 -3.0285475 -0.75597861 -3.0501464 0 1261800 -3.0501776 -3.0501776 0.4286278 0.89394264 0.025053052 0.36688771 -3.0501776 0 1261900 -3.0501799 -3.0501799 -0.021423931 -0.028685673 0.040441509 -0.076027628 -3.0501799 0 1262000 -3.05018 -3.05018 0.0018558546 -0.027477906 -0.017196369 0.050241839 -3.05018 0 1262100 -3.05018 -3.05018 0.015746727 0.00010132756 0.025389946 0.021748908 -3.05018 0 1262200 -3.05018 -3.05018 0.0071821712 0.00042162808 0.012077648 0.0090472378 -3.05018 0 1262300 -3.05018 -3.05018 0.0025144511 0.0011352962 0.0021327088 0.0042753482 -3.05018 0 1262396 -3.05018 -3.05018 -1.1630001e-05 -1.3022142e-05 -1.2680921e-05 -9.1869391e-06 -3.05018 0 Loop time of 10.8292 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 = -3.05003143286 -3.0501799979 -3.0501799979 Force two-norm initial, final = 0.0247264 2.52799e-07 Force max component initial, final = 0.0237414 7.38316e-08 Final line search alpha, max atom move = 0.5 3.69158e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.588 | 10.588 | 10.588 | 0.0 | 97.77 Neigh | 0.0045619 | 0.0045619 | 0.0045619 | 0.0 | 0.04 Comm | 0.061956 | 0.061956 | 0.061956 | 0.0 | 0.57 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.01 Other | | 0.1737 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262396 -3.0517076 -3.0517076 -5.615862 1.2500907 -1.3529917 -16.744685 -3.0517076 0 1262400 -3.0517952 -3.0517952 -8.0793432 -12.795826 0.90274012 -12.344943 -3.0517952 0 1262500 -3.0518432 -3.0518432 0.28855751 -0.155834 1.1315026 -0.1099961 -3.0518432 0 1262600 -3.0518477 -3.0518477 0.089345556 -0.23121634 0.36485548 0.13439753 -3.0518477 0 1262700 -3.0518483 -3.0518483 0.066663755 -0.056890787 0.11059631 0.14628574 -3.0518483 0 1262800 -3.0518484 -3.0518484 0.033615283 0.029883145 0.027377367 0.043585337 -3.0518484 0 1262900 -3.0518485 -3.0518485 -0.0020066964 -0.0018089858 -0.0017944449 -0.0024166584 -3.0518485 0 1263000 -3.0518485 -3.0518485 7.6654492e-05 8.2276848e-05 -2.2889877e-05 0.0001705765 -3.0518485 0 1263100 -3.0518485 -3.0518485 -3.676269e-07 1.4768964e-05 -1.2714772e-05 -3.1570727e-06 -3.0518485 0 1263107 -3.0518485 -3.0518485 1.5995608e-08 -5.4418037e-06 2.4362271e-06 3.0535634e-06 -3.0518485 0 Loop time of 10.8969 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 = -3.05170761294 -3.05184845285 -3.05184845285 Force two-norm initial, final = 0.0239021 1.00175e-08 Force max component initial, final = 0.0229432 7.45221e-09 Final line search alpha, max atom move = 0.5 3.72611e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.655 | 10.655 | 10.655 | 0.0 | 97.78 Neigh | 0.0039999 | 0.0039999 | 0.0039999 | 0.0 | 0.04 Comm | 0.062319 | 0.062319 | 0.062319 | 0.0 | 0.57 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.01 Other | | 0.1746 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147114 ave 147114 max 147114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147114 Ave neighs/atom = 1268.22 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263107 -3.0531765 -3.0531765 -4.8297485 0.94262439 -1.1538238 -14.278046 -3.0531765 0 1263200 -3.0532812 -3.0532812 -0.014903529 0.060051474 -0.085619787 -0.019142273 -3.0532812 0 1263300 -3.0532813 -3.0532813 -0.014083735 -0.0092389539 -0.030741544 -0.0022707066 -3.0532813 0 1263400 -3.0532813 -3.0532813 -0.00020385695 -0.0020220394 0.0001754898 0.0012349788 -3.0532813 0 1263462 -3.0532813 -3.0532813 -2.3287292e-08 1.3507434e-07 -5.4360893e-08 -1.5057532e-07 -3.0532813 0 Loop time of 5.4361 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 = -3.05317650652 -3.05328131388 -3.05328131388 Force two-norm initial, final = 0.0203901 3.60697e-08 Force max component initial, final = 0.0195555 9.00519e-09 Final line search alpha, max atom move = 0.5 4.5026e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3126 | 5.3126 | 5.3126 | 0.0 | 97.73 Neigh | 0.0040061 | 0.0040061 | 0.0040061 | 0.0 | 0.07 Comm | 0.031229 | 0.031229 | 0.031229 | 0.0 | 0.57 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Other | | 0.08785 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147238 ave 147238 max 147238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147238 Ave neighs/atom = 1269.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263462 -3.0541795 -3.0541795 -3.2550382 0.50050773 -0.72794563 -9.5376766 -3.0541795 0 1263500 -3.0542265 -3.0542265 1.1940502 1.8123464 1.4533219 0.31648229 -3.0542265 0 1263600 -3.0542304 -3.0542304 -0.043783237 -0.0035411617 0.025269618 -0.15307817 -3.0542304 0 1263700 -3.0542306 -3.0542306 -0.049704366 -0.021040176 -0.049959676 -0.078113247 -3.0542306 0 1263800 -3.0542307 -3.0542307 0.01177534 0.034986497 -0.0013213899 0.0016609128 -3.0542307 0 1263900 -3.0542307 -3.0542307 -8.7095856e-05 -0.0015705617 0.00058458783 0.00072468632 -3.0542307 0 1264000 -3.0542307 -3.0542307 -0.00028462798 -0.00010739587 -0.00085092486 0.0001044368 -3.0542307 0 1264100 -3.0542307 -3.0542307 -8.3204562e-06 -8.8943634e-06 -7.4344573e-07 -1.5323559e-05 -3.0542307 0 1264168 -3.0542307 -3.0542307 -2.6177662e-09 -9.3863689e-09 -1.1345233e-09 2.6675935e-09 -3.0542307 0 Loop time of 10.8132 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 = -3.05417951761 -3.05423073665 -3.05423073665 Force two-norm initial, final = 0.0136589 8.08136e-10 Force max component initial, final = 0.0130586 1.54551e-10 Final line search alpha, max atom move = 0.5 7.72754e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.571 | 10.571 | 10.571 | 0.0 | 97.76 Neigh | 0.004128 | 0.004128 | 0.004128 | 0.0 | 0.04 Comm | 0.061892 | 0.061892 | 0.061892 | 0.0 | 0.57 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.01 Other | | 0.1749 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 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 : 1264168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264168 -3.0544778 -3.0544778 -0.89971065 -0.011954341 -0.085268643 -2.601909 -3.0544778 0 1264200 -3.054489 -3.054489 -0.55392166 -0.73571674 -0.45479252 -0.47125572 -3.054489 0 1264300 -3.0544903 -3.0544903 0.18895713 0.11264631 0.19943645 0.25478864 -3.0544903 0 1264400 -3.0544906 -3.0544906 -0.056131979 -0.014805948 0.049188079 -0.20277807 -3.0544906 0 1264500 -3.0544908 -3.0544908 -0.00019177349 -0.014146976 -0.10581045 0.1193821 -3.0544908 0 1264600 -3.0544909 -3.0544909 -0.012494353 -0.023875155 -0.013391877 -0.00021602588 -3.0544909 0 1264700 -3.0544909 -3.0544909 -0.0033853929 -0.010686705 -0.0043868869 0.004917413 -3.0544909 0 1264800 -3.0544909 -3.0544909 0.00017387337 -0.0040523994 -0.0005097456 0.0050837651 -3.0544909 0 1264900 -3.0544909 -3.0544909 0.0034188445 0.0039619799 0.0032125814 0.0030819722 -3.0544909 0 1265000 -3.0544909 -3.0544909 4.847864e-05 6.1819232e-05 5.9705487e-05 2.3911202e-05 -3.0544909 0 1265100 -3.0544909 -3.0544909 4.5011356e-06 4.3998501e-06 5.3627474e-06 3.7408092e-06 -3.0544909 0 1265200 -3.0544909 -3.0544909 1.5557851e-07 2.2378126e-07 2.5352219e-07 -1.0567937e-08 -3.0544909 0 1265300 -3.0544909 -3.0544909 2.9202294e-09 2.5870545e-09 3.8653672e-09 2.3082664e-09 -3.0544909 0 1265400 -3.0544909 -3.0544909 5.6832439e-10 -9.2587666e-10 -2.8014939e-10 2.9109992e-09 -3.0544909 0 1265500 -3.0544909 -3.0544909 -2.8285342e-09 -3.3738022e-09 -4.8176834e-09 -2.9411702e-10 -3.0544909 0 1265600 -3.0544909 -3.0544909 3.8370574e-11 7.5508579e-11 5.7866362e-11 -1.8263218e-11 -3.0544909 0 1265676 -3.0544909 -3.0544909 2.030336e-11 -4.0394685e-11 1.3736058e-11 8.7568707e-11 -3.0544909 0 Loop time of 23.0177 on 1 procs for 1508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05447782565 -3.05449088729 -3.05449088729 Force two-norm initial, final = 0.00406934 1.82892e-13 Force max component initial, final = 0.00356166 1.19871e-13 Final line search alpha, max atom move = 1 1.19871e-13 Iterations, force evaluations = 1508 3006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.514 | 22.514 | 22.514 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13106 | 0.13106 | 0.13106 | 0.0 | 0.57 Output | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.00 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.01 Other | | 0.3709 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147246 ave 147246 max 147246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147246 Ave neighs/atom = 1269.36 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 : 1265676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265676 -3.0539808 -3.0539808 1.8244459 -0.5362672 0.65537102 5.354234 -3.0539808 0 1265700 -3.054001 -3.054001 0.56825147 0.73827962 1.1353039 -0.16882914 -3.054001 0 1265800 -3.0540027 -3.0540027 -0.026244243 -0.015910851 -0.038279959 -0.024541919 -3.0540027 0 1265900 -3.0540027 -3.0540027 -0.0043557936 -0.0095327363 -0.0014798121 -0.0020548325 -3.0540027 0 1266000 -3.0540027 -3.0540027 -7.4806539e-05 -0.0011704684 0.00070090371 0.00024514504 -3.0540027 0 1266036 -3.0540027 -3.0540027 -5.0140331e-07 -2.6781616e-05 -9.5436667e-06 3.4821072e-05 -3.0540027 0 Loop time of 5.47201 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 = -3.05398076158 -3.05400274726 -3.05400274726 Force two-norm initial, final = 0.00789008 4.90773e-07 Force max component initial, final = 0.00732879 1.16796e-07 Final line search alpha, max atom move = 0.5 5.83981e-08 Iterations, force evaluations = 360 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3481 | 5.3481 | 5.3481 | 0.0 | 97.74 Neigh | 0.0040698 | 0.0040698 | 0.0040698 | 0.0 | 0.07 Comm | 0.031556 | 0.031556 | 0.031556 | 0.0 | 0.58 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.00 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Other | | 0.08782 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147178 ave 147178 max 147178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147178 Ave neighs/atom = 1268.78 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 : 1266036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266036 -3.0528166 -3.0528166 4.2505489 -1.0729598 1.3103127 12.514294 -3.0528166 0 1266100 -3.0528881 -3.0528881 0.10612789 0.032088843 0.13081439 0.15548045 -3.0528881 0 1266200 -3.0528892 -3.0528892 -0.10470871 -0.0027031701 -0.10748517 -0.2039378 -3.0528892 0 1266300 -3.0528893 -3.0528893 0.00039594912 -0.00060243463 8.6773721e-05 0.0017035083 -3.0528893 0 1266391 -3.0528893 -3.0528893 5.1498991e-07 2.5921956e-06 -2.4986205e-06 1.4513946e-06 -3.0528893 0 Loop time of 5.43274 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 = -3.05281661048 -3.05288926176 -3.05288926176 Force two-norm initial, final = 0.0179793 1.06789e-07 Force max component initial, final = 0.0171312 2.8379e-08 Final line search alpha, max atom move = 0.5 1.41895e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3014 | 5.3014 | 5.3014 | 0.0 | 97.58 Neigh | 0.012116 | 0.012116 | 0.012116 | 0.0 | 0.22 Comm | 0.03163 | 0.03163 | 0.03163 | 0.0 | 0.58 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Other | | 0.08719 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147182 ave 147182 max 147182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147182 Ave neighs/atom = 1268.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266391 -3.0512564 -3.0512564 5.8808439 -1.5121183 1.7171976 17.437452 -3.0512564 0 1266400 -3.051352 -3.051352 0.93431221 10.049551 -5.2795562 -1.9670586 -3.051352 0 1266500 -3.051384 -3.051384 -0.050070031 -0.087797212 -0.040565792 -0.02184709 -3.051384 0 1266600 -3.0513841 -3.0513841 -0.0059113124 -0.010793657 0.0061122205 -0.013052501 -3.0513841 0 1266700 -3.0513841 -3.0513841 -0.00019296351 0.0002938243 -0.0009305147 5.7799865e-05 -3.0513841 0 1266761 -3.0513841 -3.0513841 -3.0225252e-05 3.9291592e-05 -0.00012997734 9.9973141e-09 -3.0513841 0 Loop time of 5.66712 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 = -3.05125642091 -3.05138408123 -3.05138408123 Force two-norm initial, final = 0.0249739 8.11448e-07 Force max component initial, final = 0.0238768 1.94142e-07 Final line search alpha, max atom move = 0.5 9.70711e-08 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.531 | 5.531 | 5.531 | 0.0 | 97.60 Neigh | 0.012069 | 0.012069 | 0.012069 | 0.0 | 0.21 Comm | 0.03297 | 0.03297 | 0.03297 | 0.0 | 0.58 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.01 Other | | 0.09062 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147087 ave 147087 max 147087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147087 Ave neighs/atom = 1267.99 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 : 1266761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266761 -3.0495687 -3.0495687 6.6202984 -1.7770836 1.875473 19.762506 -3.0495687 0 1266800 -3.0497202 -3.0497202 0.032819533 -0.16507918 0.64685062 -0.38331284 -3.0497202 0 1266900 -3.0497256 -3.0497256 -0.011036341 -0.015376733 -0.00015648837 -0.017575801 -3.0497256 0 1267000 -3.0497257 -3.0497257 -0.019989452 -0.048652817 0.0056087072 -0.016924246 -3.0497257 0 1267100 -3.0497257 -3.0497257 -0.0013846567 -0.0056507598 0.0013322459 0.00016454377 -3.0497257 0 1267153 -3.0497257 -3.0497257 -5.3855624e-05 -0.00010070374 1.2702259e-06 -6.2133356e-05 -3.0497257 0 Loop time of 5.97843 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04956872648 -3.04972566226 -3.04972566226 Force two-norm initial, final = 0.0282764 1.94607e-07 Force max component initial, final = 0.0270701 1.38016e-07 Final line search alpha, max atom move = 0.5 6.9008e-08 Iterations, force evaluations = 392 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8353 | 5.8353 | 5.8353 | 0.0 | 97.61 Neigh | 0.011967 | 0.011967 | 0.011967 | 0.0 | 0.20 Comm | 0.03481 | 0.03481 | 0.03481 | 0.0 | 0.58 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.01 Other | | 0.09587 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147082 ave 147082 max 147082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147082 Ave neighs/atom = 1267.95 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 : 1267153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267153 -3.0479391 -3.0479391 6.5639809 -1.9055247 1.8200809 19.777387 -3.0479391 0 1267200 -3.0480842 -3.0480842 -0.75912408 -0.10309718 -0.09390578 -2.0803693 -3.0480842 0 1267300 -3.0480925 -3.0480925 -0.44919942 -0.50132667 -0.51471701 -0.33155457 -3.0480925 0 1267400 -3.0480941 -3.0480941 -0.025631217 -0.11215928 -0.098128803 0.13339443 -3.0480941 0 1267500 -3.0480942 -3.0480942 0.037140677 0.019584945 0.02058325 0.071253835 -3.0480942 0 1267600 -3.0480942 -3.0480942 -0.002596637 -0.0058710096 0.0027760829 -0.0046949844 -3.0480942 0 1267700 -3.0480942 -3.0480942 0.0028074724 0.002596359 0.0034474917 0.0023785665 -3.0480942 0 1267800 -3.0480942 -3.0480942 -4.8962684e-07 -1.8380424e-06 -1.2429377e-05 1.2798538e-05 -3.0480942 0 1267858 -3.0480942 -3.0480942 5.1454388e-07 4.0279001e-06 8.6241197e-06 -1.1108388e-05 -3.0480942 0 Loop time of 10.7867 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 = -3.0479391465 -3.04809420729 -3.04809420729 Force two-norm initial, final = 0.0283009 2.1427e-08 Force max component initial, final = 0.0271016 1.52215e-08 Final line search alpha, max atom move = 0.5 7.61074e-09 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.533 | 10.533 | 10.533 | 0.0 | 97.65 Neigh | 0.016057 | 0.016057 | 0.016057 | 0.0 | 0.15 Comm | 0.062577 | 0.062577 | 0.062577 | 0.0 | 0.58 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.01 Other | | 0.174 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147058 ave 147058 max 147058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147058 Ave neighs/atom = 1267.74 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 : 1267858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267858 -3.0490655 -3.0490655 -3.6620502 -0.64524297 0.55695666 -10.897864 -3.0490655 0 1267900 -3.049119 -3.049119 -0.84747573 -0.7450809 -0.56518809 -1.2321582 -3.049119 0 1268000 -3.0491212 -3.0491212 -0.024839484 -0.041488933 -0.0083344401 -0.024695078 -3.0491212 0 1268100 -3.0491212 -3.0491212 -0.00019909656 0.00021028102 0.00068228293 -0.0014898536 -3.0491212 0 1268200 -3.0491212 -3.0491212 -0.00089952483 -0.00038360079 0.00033170687 -0.0026466806 -3.0491212 0 1268214 -3.0491212 -3.0491212 -2.0751576e-05 -1.5885699e-05 -2.7207946e-05 -1.9161082e-05 -3.0491212 0 Loop time of 5.42838 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04906545863 -3.04912119187 -3.04912119187 Force two-norm initial, final = 0.0155044 5.25257e-07 Force max component initial, final = 0.0149399 1.10781e-07 Final line search alpha, max atom move = 0.5 5.53907e-08 Iterations, force evaluations = 356 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3051 | 5.3051 | 5.3051 | 0.0 | 97.73 Neigh | 0.0040562 | 0.0040562 | 0.0040562 | 0.0 | 0.07 Comm | 0.031275 | 0.031275 | 0.031275 | 0.0 | 0.58 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Other | | 0.08743 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147342 ave 147342 max 147342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147342 Ave neighs/atom = 1270.19 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 : 1268214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268214 -3.0475192 -3.0475192 5.9212997 -2.0411491 1.9661901 17.838858 -3.0475192 0 1268300 -3.0476461 -3.0476461 0.084197839 -0.25584297 0.50292056 0.0055159336 -3.0476461 0 1268400 -3.0476463 -3.0476463 0.00029039481 0.0042580727 6.7994531e-05 -0.0034548828 -3.0476463 0 1268500 -3.0476463 -3.0476463 2.5943949e-05 -3.1930459e-05 8.1227756e-05 2.8534551e-05 -3.0476463 0 1268569 -3.0476463 -3.0476463 1.4709239e-08 -5.6800586e-08 1.8446081e-07 -8.3532509e-08 -3.0476463 0 Loop time of 5.4444 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 = -3.04751922184 -3.04764627682 -3.04764627682 Force two-norm initial, final = 0.0256139 1.68568e-08 Force max component initial, final = 0.0244489 3.39403e-09 Final line search alpha, max atom move = 0.5 1.69702e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3134 | 5.3134 | 5.3134 | 0.0 | 97.59 Neigh | 0.011983 | 0.011983 | 0.011983 | 0.0 | 0.22 Comm | 0.031782 | 0.031782 | 0.031782 | 0.0 | 0.58 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.01 Other | | 0.0868 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146958 ave 146958 max 146958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146958 Ave neighs/atom = 1266.88 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 : 1268569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268569 -3.0462539 -3.0462539 5.1982135 -1.8558708 1.6704079 15.780103 -3.0462539 0 1268600 -3.0463405 -3.0463405 0.49942442 0.9779858 0.12576755 0.3945199 -3.0463405 0 1268700 -3.0463532 -3.0463532 0.24422352 -0.13246773 0.22214987 0.64298844 -3.0463532 0 1268800 -3.0463535 -3.0463535 0.010016949 0.041750176 0.04759238 -0.059291709 -3.0463535 0 1268900 -3.0463535 -3.0463535 -0.026569183 -0.026976983 -0.026054622 -0.026675943 -3.0463535 0 1269000 -3.0463535 -3.0463535 -0.023067999 -0.040620102 -0.013384675 -0.01519922 -3.0463535 0 1269100 -3.0463535 -3.0463535 9.5207045e-05 0.0028230859 0.0015500863 -0.0040875511 -3.0463535 0 1269200 -3.0463535 -3.0463535 0.00037765042 0.0003661942 -5.4187979e-05 0.00082094505 -3.0463535 0 1269274 -3.0463535 -3.0463535 1.1354256e-05 -2.6528807e-05 2.331357e-05 3.7278005e-05 -3.0463535 0 Loop time of 10.8193 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 = -3.04625387224 -3.04635353665 -3.04635353665 Force two-norm initial, final = 0.0226531 9.19916e-08 Force max component initial, final = 0.0216356 5.11093e-08 Final line search alpha, max atom move = 0.5 2.55547e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.569 | 10.569 | 10.569 | 0.0 | 97.69 Neigh | 0.012109 | 0.012109 | 0.012109 | 0.0 | 0.11 Comm | 0.062494 | 0.062494 | 0.062494 | 0.0 | 0.58 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.01 Other | | 0.1748 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146878 ave 146878 max 146878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146878 Ave neighs/atom = 1266.19 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 : 1269274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269274 -3.0452111 -3.0452111 4.3198215 -1.565507 1.3520326 13.172939 -3.0452111 0 1269300 -3.0452765 -3.0452765 -0.18128999 -0.33320345 -0.091302723 -0.11936379 -3.0452765 0 1269400 -3.045281 -3.045281 0.2077191 0.45641864 0.29079972 -0.12406105 -3.045281 0 1269500 -3.0452811 -3.0452811 -0.015855269 -3.0246463e-05 -0.067743417 0.020207857 -3.0452811 0 1269600 -3.0452811 -3.0452811 -0.0096379417 -0.013592732 0.0059250132 -0.021246106 -3.0452811 0 1269700 -3.0452811 -3.0452811 -4.1038352e-05 0.0015187148 0.00082350003 -0.0024653299 -3.0452811 0 1269800 -3.0452811 -3.0452811 0.00047216913 0.0010709881 0.00013165604 0.00021386323 -3.0452811 0 1269900 -3.0452811 -3.0452811 3.8000415e-05 4.8068702e-05 -3.6537894e-06 6.9586332e-05 -3.0452811 0 1269980 -3.0452811 -3.0452811 -1.8631727e-08 -2.3974574e-07 7.3503141e-08 1.1034742e-07 -3.0452811 0 Loop time of 10.7608 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 = -3.0452110565 -3.04528114162 -3.04528114162 Force two-norm initial, final = 0.0189054 2.19379e-08 Force max component initial, final = 0.0180672 6.79815e-09 Final line search alpha, max atom move = 0.5 3.39907e-09 Iterations, force evaluations = 706 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.516 | 10.516 | 10.516 | 0.0 | 97.73 Neigh | 0.00809 | 0.00809 | 0.00809 | 0.0 | 0.08 Comm | 0.062179 | 0.062179 | 0.062179 | 0.0 | 0.58 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.01 Other | | 0.1736 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146778 ave 146778 max 146778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146778 Ave neighs/atom = 1265.33 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 : 1269980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269980 -3.0444019 -3.0444019 3.3433008 -1.2656318 1.0266688 10.268865 -3.0444019 0 1270000 -3.0444402 -3.0444402 -0.46937063 -0.58721387 -0.63224402 -0.18865399 -3.0444402 0 1270100 -3.0444449 -3.0444449 -0.15512129 -0.25801778 -0.16898478 -0.038361304 -3.0444449 0 1270200 -3.0444454 -3.0444454 -0.025184346 -0.039636585 -0.041496683 0.0055802307 -3.0444454 0 1270300 -3.0444454 -3.0444454 -0.014865965 -0.021553185 -0.034207007 0.011162296 -3.0444454 0 1270400 -3.0444454 -3.0444454 0.00018038255 -0.015521426 -0.016049075 0.032111649 -3.0444454 0 1270500 -3.0444454 -3.0444454 0.010833706 0.019843252 0.018134866 -0.0054769997 -3.0444454 0 1270600 -3.0444454 -3.0444454 -0.0036014457 -0.0037914846 -0.0035818973 -0.0034309552 -3.0444454 0 1270690 -3.0444454 -3.0444454 2.6930492e-06 6.0266842e-06 1.0206253e-05 -8.1537899e-06 -3.0444454 0 Loop time of 10.8625 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 = -3.04440193123 -3.04444542405 -3.04444542405 Force two-norm initial, final = 0.0147447 2.26321e-07 Force max component initial, final = 0.0140883 4.27777e-08 Final line search alpha, max atom move = 0.5 2.13889e-08 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.617 | 10.617 | 10.617 | 0.0 | 97.74 Neigh | 0.0080938 | 0.0080938 | 0.0080938 | 0.0 | 0.07 Comm | 0.06257 | 0.06257 | 0.06257 | 0.0 | 0.58 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.01 Other | | 0.1742 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146894 ave 146894 max 146894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146894 Ave neighs/atom = 1266.33 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 : 1270690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270690 -3.0438284 -3.0438284 2.3707713 -0.89833419 0.72456446 7.2860836 -3.0438284 0 1270700 -3.0438465 -3.0438465 0.27432927 0.34823973 -0.20420744 0.67895551 -3.0438465 0 1270800 -3.0438511 -3.0438511 -0.01373266 -0.021088379 -0.025998014 0.0058884119 -3.0438511 0 1270900 -3.0438511 -3.0438511 -0.015473506 -0.034752965 -0.0016264602 -0.010041092 -3.0438511 0 1271000 -3.0438511 -3.0438511 -0.00019295073 -0.012998923 5.6178292e-05 0.012363892 -3.0438511 0 1271100 -3.0438511 -3.0438511 -0.00038251094 -0.0011527986 0.00021798738 -0.00021272165 -3.0438511 0 1271200 -3.0438511 -3.0438511 -8.558351e-06 -2.7215014e-06 -1.6831932e-05 -6.1216192e-06 -3.0438511 0 1271300 -3.0438511 -3.0438511 2.5432698e-08 7.8947813e-08 5.2524935e-07 -5.2789907e-07 -3.0438511 0 1271400 -3.0438511 -3.0438511 7.9817463e-11 1.1279951e-10 -2.3685918e-10 3.6351206e-10 -3.0438511 0 1271456 -3.0438511 -3.0438511 -7.7720973e-11 1.5772051e-10 4.0173983e-11 -4.3105741e-10 -3.0438511 0 Loop time of 11.6926 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04382838076 -3.04385111588 -3.04385111588 Force two-norm initial, final = 0.0104688 6.34877e-13 Force max component initial, final = 0.00999848 5.91525e-13 Final line search alpha, max atom move = 1 5.91525e-13 Iterations, force evaluations = 766 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.433 | 11.433 | 11.433 | 0.0 | 97.78 Neigh | 0.0041199 | 0.0041199 | 0.0041199 | 0.0 | 0.04 Comm | 0.067059 | 0.067059 | 0.067059 | 0.0 | 0.57 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.01 Other | | 0.1879 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146829 ave 146829 max 146829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146829 Ave neighs/atom = 1265.77 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 : 1271456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271456 -3.0434895 -3.0434895 1.4057315 -0.52821312 0.42467725 4.3207303 -3.0434895 0 1271500 -3.0434976 -3.0434976 0.21945483 0.32255197 0.15347814 0.18233437 -3.0434976 0 1271600 -3.0434981 -3.0434981 0.09442359 0.094742858 0.14373789 0.044790017 -3.0434981 0 1271700 -3.0434982 -3.0434982 0.029778315 0.030438142 0.022353756 0.036543045 -3.0434982 0 1271800 -3.0434983 -3.0434983 0.0060001695 0.0087751492 -0.012341585 0.021566945 -3.0434983 0 1271900 -3.0434983 -3.0434983 -0.0065318067 -0.0061781896 0.0022051246 -0.015622355 -3.0434983 0 1272000 -3.0434983 -3.0434983 0.002339822 0.0019067264 0.0016335257 0.003479214 -3.0434983 0 1272100 -3.0434983 -3.0434983 -0.0008427567 -0.00063916156 -0.0011128759 -0.00077623265 -3.0434983 0 1272200 -3.0434983 -3.0434983 -9.1512883e-07 1.7712073e-05 7.315001e-06 -2.7772461e-05 -3.0434983 0 1272201 -3.0434983 -3.0434983 -9.1512883e-07 1.7712073e-05 7.315001e-06 -2.7772461e-05 -3.0434983 0 Loop time of 11.3645 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04348948697 -3.04349826041 -3.04349826041 Force two-norm initial, final = 0.00622297 2.34513e-07 Force max component initial, final = 0.00593022 4.44803e-08 Final line search alpha, max atom move = 0.5 2.22402e-08 Iterations, force evaluations = 745 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.115 | 11.115 | 11.115 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064768 | 0.064768 | 0.064768 | 0.0 | 0.57 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.01 Other | | 0.1834 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146873 ave 146873 max 146873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146873 Ave neighs/atom = 1266.15 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 : 1272201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272201 -3.0433839 -3.0433839 0.45852347 -0.15261525 0.14034961 1.387836 -3.0433839 0 1272300 -3.0433858 -3.0433858 0.010855093 -0.028920083 0.0057786593 0.055706703 -3.0433858 0 1272400 -3.0433858 -3.0433858 -0.0055421638 0.0042898929 -0.031518761 0.010602376 -3.0433858 0 1272500 -3.0433858 -3.0433858 -8.8070003e-05 -0.00012676804 -6.3594476e-05 -7.3847487e-05 -3.0433858 0 1272555 -3.0433858 -3.0433858 -4.5776085e-06 -1.1573935e-05 2.4177951e-05 -2.6336842e-05 -3.0433858 0 Loop time of 5.43081 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 = -3.04338393163 -3.04338583667 -3.04338583667 Force two-norm initial, final = 0.00206958 5.93392e-08 Force max component initial, final = 0.00190501 3.61512e-08 Final line search alpha, max atom move = 0.5 1.80756e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3122 | 5.3122 | 5.3122 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030932 | 0.030932 | 0.030932 | 0.0 | 0.57 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Other | | 0.08727 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146802 ave 146802 max 146802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146802 Ave neighs/atom = 1265.53 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 : 1272555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272555 -3.043511 -3.043511 -0.46851508 0.20785671 -0.13583349 -1.4775685 -3.043511 0 1272600 -3.0435129 -3.0435129 -0.066930443 -0.16275195 -0.089489037 0.051449661 -3.0435129 0 1272700 -3.043513 -3.043513 -0.016375953 -0.11411361 0.032881847 0.032103908 -3.043513 0 1272800 -3.0435131 -3.0435131 0.040743466 0.01431742 0.086343194 0.021569784 -3.0435131 0 1272900 -3.0435131 -3.0435131 -0.0081641265 0.0084182426 -0.0053634071 -0.027547215 -3.0435131 0 1273000 -3.0435131 -3.0435131 -0.0054624967 -0.0069148893 -0.0058328163 -0.0036397847 -3.0435131 0 1273100 -3.0435131 -3.0435131 0.00023107996 0.0038099024 0.0023222018 -0.0054388643 -3.0435131 0 1273200 -3.0435131 -3.0435131 0.00014425234 0.00014416222 7.0249551e-05 0.00021834526 -3.0435131 0 1273259 -3.0435131 -3.0435131 3.375149e-06 8.8618914e-06 7.4789614e-06 -6.2154058e-06 -3.0435131 0 Loop time of 10.777 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 = -3.04351103542 -3.04351309461 -3.04351309461 Force two-norm initial, final = 0.00219715 2.02814e-08 Force max component initial, final = 0.00202825 1.21642e-08 Final line search alpha, max atom move = 0.5 6.08208e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.541 | 10.541 | 10.541 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061538 | 0.061538 | 0.061538 | 0.0 | 0.57 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.01 Other | | 0.1733 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146805 ave 146805 max 146805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146805 Ave neighs/atom = 1265.56 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 : 1273259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273259 -3.0438717 -3.0438717 -1.39097 0.54077493 -0.42190268 -4.2917821 -3.0438717 0 1273300 -3.04388 -3.04388 0.057572902 0.11962033 0.03191529 0.021183082 -3.04388 0 1273400 -3.0438806 -3.0438806 0.07963315 0.12621258 -0.053273115 0.16595999 -3.0438806 0 1273500 -3.0438807 -3.0438807 0.022495328 0.0069037194 0.02218694 0.038395324 -3.0438807 0 1273600 -3.0438808 -3.0438808 0.038129818 0.07337049 0.038914431 0.0021045322 -3.0438808 0 1273700 -3.0438808 -3.0438808 -0.00095890979 0.0039014515 -0.0025310189 -0.004247162 -3.0438808 0 1273800 -3.0438808 -3.0438808 -1.9621724e-05 1.2672891e-05 -0.00012856531 5.7027243e-05 -3.0438808 0 1273849 -3.0438808 -3.0438808 -2.0980685e-05 -0.00010819451 -1.048954e-05 5.5741994e-05 -3.0438808 0 Loop time of 9.02557 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04387166703 -3.04388075622 -3.04388075622 Force two-norm initial, final = 0.0061795 1.67965e-07 Force max component initial, final = 0.00589109 1.48495e-07 Final line search alpha, max atom move = 1 1.48495e-07 Iterations, force evaluations = 590 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8278 | 8.8278 | 8.8278 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051598 | 0.051598 | 0.051598 | 0.0 | 0.57 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.01 Other | | 0.1454 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146800 ave 146800 max 146800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146800 Ave neighs/atom = 1265.52 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 : 1273849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273849 -3.0444673 -3.0444673 -2.257759 0.86551057 -0.67264349 -6.9661442 -3.0444673 0 1273900 -3.0444892 -3.0444892 0.31456126 -0.028475354 0.20465322 0.76750591 -3.0444892 0 1274000 -3.0444898 -3.0444898 0.0032083984 0.034089398 0.015055028 -0.039519231 -3.0444898 0 1274100 -3.0444899 -3.0444899 -0.069747446 -0.055203886 -0.050693266 -0.10334519 -3.0444899 0 1274200 -3.0444899 -3.0444899 0.00015261195 0.00019978542 0.00031696177 -5.8911339e-05 -3.0444899 0 1274202 -3.0444899 -3.0444899 -5.0756439e-05 -0.00012827691 -0.0001600667 0.00013607429 -3.0444899 0 Loop time of 5.39699 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0444672541 -3.0444898864 -3.0444898864 Force two-norm initial, final = 0.0100032 5.21662e-07 Force max component initial, final = 0.00956101 2.19656e-07 Final line search alpha, max atom move = 0.5 1.09828e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2745 | 5.2745 | 5.2745 | 0.0 | 97.73 Neigh | 0.0040159 | 0.0040159 | 0.0040159 | 0.0 | 0.07 Comm | 0.031312 | 0.031312 | 0.031312 | 0.0 | 0.58 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Other | | 0.08672 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146938 ave 146938 max 146938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146938 Ave neighs/atom = 1266.71 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274202 -3.0452983 -3.0452983 -3.1081845 1.1467532 -0.94680594 -9.5245008 -3.0452983 0 1274300 -3.0453402 -3.0453402 -0.011155657 0.01086225 0.21674529 -0.26107452 -3.0453402 0 1274400 -3.0453403 -3.0453403 -0.053705824 -0.039088854 -0.070115972 -0.051912648 -3.0453403 0 1274500 -3.0453404 -3.0453404 0.0011176441 -6.5414566e-05 -0.00021151716 0.0036298641 -3.0453404 0 1274598 -3.0453404 -3.0453404 0.0003381699 -0.00028245192 0.00016306573 0.0011338959 -3.0453404 0 Loop time of 6.07747 on 1 procs for 396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04529826049 -3.04534036671 -3.04534036671 Force two-norm initial, final = 0.0136654 1.65405e-06 Force max component initial, final = 0.0130701 1.55601e-06 Final line search alpha, max atom move = 1 1.55601e-06 Iterations, force evaluations = 396 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9401 | 5.9401 | 5.9401 | 0.0 | 97.74 Neigh | 0.004081 | 0.004081 | 0.004081 | 0.0 | 0.07 Comm | 0.035191 | 0.035191 | 0.035191 | 0.0 | 0.58 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.01 Other | | 0.0976 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146986 ave 146986 max 146986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146986 Ave neighs/atom = 1267.12 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 : 1274598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274598 -3.0463607 -3.0463607 -3.8826399 1.4010645 -1.1999803 -11.849004 -3.0463607 0 1274600 -3.0463644 -3.0463644 -1.5149076 -2.3247241 -2.0756516 -0.14434724 -3.0463644 0 1274700 -3.0464252 -3.0464252 -0.38149127 -0.077572485 -0.44067979 -0.62622153 -3.0464252 0 1274800 -3.0464267 -3.0464267 0.13120714 0.15393063 0.21450583 0.025184962 -3.0464267 0 1274900 -3.0464268 -3.0464268 -0.027208396 -0.0026927793 0.015348291 -0.0942807 -3.0464268 0 1275000 -3.0464268 -3.0464268 0.031122962 0.041988182 0.0056644019 0.045716303 -3.0464268 0 1275100 -3.0464268 -3.0464268 0.00069331456 0.0071907052 -0.0028592153 -0.0022515463 -3.0464268 0 1275200 -3.0464268 -3.0464268 -0.00093178365 -0.00083638445 -0.00072840668 -0.0012305598 -3.0464268 0 1275300 -3.0464268 -3.0464268 -6.378929e-05 8.7843148e-05 -0.00019903982 -8.0171197e-05 -3.0464268 0 1275302 -3.0464268 -3.0464268 3.7652158e-06 -2.1920131e-05 1.823408e-05 1.4981698e-05 -3.0464268 0 Loop time of 10.8227 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 = -3.04636065671 -3.04642682081 -3.04642682081 Force two-norm initial, final = 0.0169994 1.20905e-07 Force max component initial, final = 0.016256 3.00624e-08 Final line search alpha, max atom move = 0.5 1.50312e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.582 | 10.582 | 10.582 | 0.0 | 97.77 Neigh | 0.0040381 | 0.0040381 | 0.0040381 | 0.0 | 0.04 Comm | 0.061964 | 0.061964 | 0.061964 | 0.0 | 0.57 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.01 Other | | 0.174 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147102 ave 147102 max 147102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147102 Ave neighs/atom = 1268.12 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 : 1275302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275302 -3.0476397 -3.0476397 -4.5826572 1.6020294 -1.4524061 -13.897595 -3.0476397 0 1275400 -3.0477275 -3.0477275 0.60262816 0.10422271 0.91130371 0.79235806 -3.0477275 0 1275500 -3.0477314 -3.0477314 -0.21592245 -0.33372484 0.013820815 -0.32786334 -3.0477314 0 1275600 -3.0477318 -3.0477318 0.01095836 0.10862987 0.037922349 -0.11367714 -3.0477318 0 1275700 -3.0477319 -3.0477319 0.061418354 0.040005972 0.044625279 0.099623809 -3.0477319 0 1275800 -3.0477319 -3.0477319 -0.015013026 -0.010239977 -0.010930728 -0.023868374 -3.0477319 0 1275900 -3.0477319 -3.0477319 0.00034970556 5.3353424e-05 5.3124295e-05 0.00094263896 -3.0477319 0 1275969 -3.0477319 -3.0477319 0.00024493356 0.00051642396 0.00048890578 -0.00027052906 -3.0477319 0 Loop time of 10.2138 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 = -3.04763965351 -3.04773193673 -3.04773193673 Force two-norm initial, final = 0.0199375 1.04884e-06 Force max component initial, final = 0.0190608 7.07988e-07 Final line search alpha, max atom move = 1 7.07988e-07 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9857 | 9.9857 | 9.9857 | 0.0 | 97.77 Neigh | 0.004148 | 0.004148 | 0.004148 | 0.0 | 0.04 Comm | 0.058731 | 0.058731 | 0.058731 | 0.0 | 0.58 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.01 Other | | 0.1644 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147118 ave 147118 max 147118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147118 Ave neighs/atom = 1268.26 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 : 1275969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275969 -3.0491001 -3.0491001 -5.1415436 1.7137462 -1.6733101 -15.465067 -3.0491001 0 1276000 -3.0492023 -3.0492023 -0.79334988 -0.55929134 0.56966969 -2.390428 -3.0492023 0 1276100 -3.0492154 -3.0492154 0.19481215 0.68634297 0.41882938 -0.52073589 -3.0492154 0 1276200 -3.0492157 -3.0492157 0.035347778 0.0066270425 0.011111592 0.0883047 -3.0492157 0 1276300 -3.0492158 -3.0492158 0.0065372435 0.031049981 0.022517906 -0.033956156 -3.0492158 0 1276400 -3.0492158 -3.0492158 -0.02381371 -0.025557122 -0.016470949 -0.029413059 -3.0492158 0 1276500 -3.0492158 -3.0492158 -0.0021744152 -0.0041932358 -0.0031639694 0.00083395939 -3.0492158 0 1276600 -3.0492158 -3.0492158 0.00079822567 0.00028594686 -0.0014095882 0.0035183184 -3.0492158 0 1276700 -3.0492158 -3.0492158 -0.00052185521 -0.00051110811 -0.00081789213 -0.00023656538 -3.0492158 0 1276800 -3.0492158 -3.0492158 2.3227757e-05 -3.9489359e-05 -0.00024833088 0.00035750351 -3.0492158 0 1276900 -3.0492158 -3.0492158 -8.4267712e-06 -1.6164385e-05 -4.4662362e-06 -4.6496928e-06 -3.0492158 0 1277000 -3.0492158 -3.0492158 2.7570109e-07 1.5786184e-07 4.9803314e-07 1.712083e-07 -3.0492158 0 1277026 -3.0492158 -3.0492158 5.3198652e-10 1.148382e-09 -9.6654753e-10 1.414125e-09 -3.0492158 0 Loop time of 16.164 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 = -3.04910007256 -3.04921578438 -3.04921578438 Force two-norm initial, final = 0.0221829 1.41958e-10 Force max component initial, final = 0.0212032 3.29957e-11 Final line search alpha, max atom move = 0.5 1.64979e-11 Iterations, force evaluations = 1057 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.806 | 15.806 | 15.806 | 0.0 | 97.78 Neigh | 0.0041313 | 0.0041313 | 0.0041313 | 0.0 | 0.03 Comm | 0.092022 | 0.092022 | 0.092022 | 0.0 | 0.57 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.01 Other | | 0.2609 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147198 ave 147198 max 147198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147198 Ave neighs/atom = 1268.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277026 -3.0506705 -3.0506705 -5.3738569 1.8045204 -1.8156042 -16.110487 -3.0506705 0 1277100 -3.0507908 -3.0507908 1.0916162 0.36176494 1.8443753 1.0687085 -3.0507908 0 1277200 -3.0507975 -3.0507975 0.20684484 0.075259009 0.71773466 -0.17245915 -3.0507975 0 1277300 -3.0507986 -3.0507986 -0.16280665 -0.2062873 -0.089332823 -0.19279983 -3.0507986 0 1277400 -3.0507987 -3.0507987 0.070656685 0.092977342 0.057903534 0.061089178 -3.0507987 0 1277500 -3.0507987 -3.0507987 -0.044163366 -0.036682445 -0.045691586 -0.050116068 -3.0507987 0 1277600 -3.0507987 -3.0507987 -0.0061749923 -0.033326251 0.023527602 -0.0087263282 -3.0507987 0 1277700 -3.0507987 -3.0507987 0.0032175113 -0.0053274344 0.011499184 0.003480784 -3.0507987 0 1277800 -3.0507987 -3.0507987 -0.0010509149 -0.0053598825 -0.0012963631 0.0035035008 -3.0507987 0 1277900 -3.0507987 -3.0507987 2.4037927e-05 0.00011888659 0.00010592177 -0.00015269458 -3.0507987 0 1277909 -3.0507987 -3.0507987 4.0214027e-05 -2.3924453e-05 9.9502352e-06 0.0001346163 -3.0507987 0 Loop time of 13.5192 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.050670522 -3.05079873482 -3.05079873482 Force two-norm initial, final = 0.0231309 2.00117e-07 Force max component initial, final = 0.0220796 1.84503e-07 Final line search alpha, max atom move = 1 1.84503e-07 Iterations, force evaluations = 883 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.215 | 13.215 | 13.215 | 0.0 | 97.75 Neigh | 0.0080547 | 0.0080547 | 0.0080547 | 0.0 | 0.06 Comm | 0.077536 | 0.077536 | 0.077536 | 0.0 | 0.57 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.01 Other | | 0.218 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147235 ave 147235 max 147235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147235 Ave neighs/atom = 1269.27 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 : 1277909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277909 -3.052222 -3.052222 -5.1982797 1.7673755 -1.8796903 -15.482524 -3.052222 0 1278000 -3.0523376 -3.0523376 0.35376365 0.74800088 0.71856241 -0.40527234 -3.0523376 0 1278100 -3.0523419 -3.0523419 -0.071147939 -0.098485929 0.24914602 -0.36410391 -3.0523419 0 1278200 -3.0523422 -3.0523422 -0.074613172 -0.080187705 -0.042184857 -0.10146695 -3.0523422 0 1278300 -3.0523423 -3.0523423 -0.013415728 -0.014824799 -0.00020761574 -0.02521477 -3.0523423 0 1278400 -3.0523423 -3.0523423 -0.0073443273 -0.0042626605 -0.0089170429 -0.0088532784 -3.0523423 0 1278500 -3.0523423 -3.0523423 -0.006257489 -0.0080727779 -0.0054178578 -0.0052818313 -3.0523423 0 1278600 -3.0523423 -3.0523423 -0.00082657692 -0.0012778316 -0.0011697403 -3.2158857e-05 -3.0523423 0 1278615 -3.0523423 -3.0523423 -1.8765287e-07 -1.1471198e-06 1.9953144e-06 -1.4111532e-06 -3.0523423 0 Loop time of 10.8276 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 = -3.05222199 -3.05234230959 -3.05234230959 Force two-norm initial, final = 0.022264 1.3669e-07 Force max component initial, final = 0.0212106 3.20546e-08 Final line search alpha, max atom move = 0.5 1.60273e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.582 | 10.582 | 10.582 | 0.0 | 97.74 Neigh | 0.0082412 | 0.0082412 | 0.0082412 | 0.0 | 0.08 Comm | 0.061916 | 0.061916 | 0.061916 | 0.0 | 0.57 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.01 Other | | 0.1742 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147091 ave 147091 max 147091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147091 Ave neighs/atom = 1268.03 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 : 1278615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278615 -3.0535529 -3.0535529 -4.3930054 1.6017565 -1.7872628 -12.99351 -3.0535529 0 1278700 -3.0536355 -3.0536355 -0.54929394 -0.13130601 -1.1380224 -0.37855343 -3.0536355 0 1278800 -3.0536391 -3.0536391 -0.084032048 0.23973432 -0.017169978 -0.47466048 -3.0536391 0 1278900 -3.0536395 -3.0536395 0.072922695 0.011892333 0.13547904 0.071396711 -3.0536395 0 1279000 -3.0536396 -3.0536396 -0.010179008 -0.023900782 -0.013007399 0.0063711584 -3.0536396 0 1279100 -3.0536396 -3.0536396 0.0088247734 0.0074927181 0.0060896419 0.01289196 -3.0536396 0 1279200 -3.0536396 -3.0536396 3.1148304e-06 7.745841e-05 -7.7418083e-06 -6.0372111e-05 -3.0536396 0 1279300 -3.0536396 -3.0536396 -1.5409657e-05 -2.6055583e-05 -1.400003e-05 -6.1733567e-06 -3.0536396 0 1279321 -3.0536396 -3.0536396 3.0572399e-09 2.0171493e-08 -2.4670726e-08 1.3670953e-08 -3.0536396 0 Loop time of 10.8514 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 = -3.05355289308 -3.05363964522 -3.05363964522 Force two-norm initial, final = 0.0187558 5.04091e-09 Force max component initial, final = 0.0177941 1.11169e-09 Final line search alpha, max atom move = 0.5 5.55843e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.606 | 10.606 | 10.606 | 0.0 | 97.74 Neigh | 0.0079632 | 0.0079632 | 0.0079632 | 0.0 | 0.07 Comm | 0.062471 | 0.062471 | 0.062471 | 0.0 | 0.58 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.01 Other | | 0.1738 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147086 ave 147086 max 147086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147086 Ave neighs/atom = 1267.98 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 : 1279321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279321 -3.0544048 -3.0544048 -2.7568296 1.3077791 -1.4300562 -8.1482117 -3.0544048 0 1279400 -3.0544431 -3.0544431 -0.15892821 -0.1618411 -0.021764525 -0.29317899 -3.0544431 0 1279500 -3.0544438 -3.0544438 -0.023329872 -0.042020949 0.0030288016 -0.030997468 -3.0544438 0 1279600 -3.0544439 -3.0544439 -0.0123426 0.0021400762 -0.033070159 -0.0060977155 -3.0544439 0 1279700 -3.0544439 -3.0544439 0.003019378 0.0036351098 0.0031498139 0.0022732103 -3.0544439 0 1279800 -3.0544439 -3.0544439 2.1523125e-05 -0.00040829451 -0.0021689084 0.0026417723 -3.0544439 0 1279900 -3.0544439 -3.0544439 -0.00027461815 -0.00018777883 -0.00030996716 -0.00032610847 -3.0544439 0 1279934 -3.0544439 -3.0544439 0.00011864388 -0.00014713162 0.00022232018 0.00028074307 -3.0544439 0 Loop time of 9.4043 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05440482117 -3.05444389315 -3.05444389315 Force two-norm initial, final = 0.0119435 5.51026e-07 Force max component initial, final = 0.0111553 3.84369e-07 Final line search alpha, max atom move = 1 3.84369e-07 Iterations, force evaluations = 613 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1943 | 9.1943 | 9.1943 | 0.0 | 97.77 Neigh | 0.0041559 | 0.0041559 | 0.0041559 | 0.0 | 0.04 Comm | 0.053872 | 0.053872 | 0.053872 | 0.0 | 0.57 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.01 Other | | 0.1512 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147206 ave 147206 max 147206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147206 Ave neighs/atom = 1269.02 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279934 -3.0545425 -3.0545425 -0.34122644 0.90350735 -0.8321847 -1.095002 -3.0545425 0 1280000 -3.0545525 -3.0545525 0.10751475 0.025103147 0.21049516 0.086945951 -3.0545525 0 1280100 -3.054553 -3.054553 -0.011022977 -0.0030840061 -0.011918281 -0.018066644 -3.054553 0 1280200 -3.054553 -3.054553 -0.017777915 -0.0089180369 -0.027862329 -0.016553378 -3.054553 0 1280290 -3.054553 -3.054553 -2.4124972e-06 -5.142309e-06 1.0210739e-06 -3.1162565e-06 -3.054553 0 Loop time of 5.44711 on 1 procs for 356 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 = -3.05454252476 -3.05455301685 -3.05455301685 Force two-norm initial, final = 0.00286885 1.16582e-07 Force max component initial, final = 0.00149884 2.25199e-08 Final line search alpha, max atom move = 0.5 1.12599e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3281 | 5.3281 | 5.3281 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031062 | 0.031062 | 0.031062 | 0.0 | 0.57 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Other | | 0.08753 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 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 : 1280290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280290 -3.0538833 -3.0538833 2.4060397 0.36342043 -0.10168809 6.9563869 -3.0538833 0 1280300 -3.0539076 -3.0539076 0.44201917 0.04231211 0.83608729 0.44765811 -3.0539076 0 1280400 -3.0539138 -3.0539138 0.015925753 0.023157046 0.019658392 0.0049618223 -3.0539138 0 1280500 -3.053914 -3.053914 0.005364338 -0.0020245339 0.0062198518 0.011897696 -3.053914 0 1280600 -3.053914 -3.053914 0.018768128 -0.0071752609 0.030875654 0.032603992 -3.053914 0 1280700 -3.053914 -3.053914 0.0015484198 0.0031643188 0.0016935712 -0.00021263075 -3.053914 0 1280800 -3.053914 -3.053914 -0.0011949293 -0.0013426613 -0.00094789573 -0.001294231 -3.053914 0 1280900 -3.053914 -3.053914 7.1318281e-06 -1.7914396e-05 5.2538854e-06 3.4055995e-05 -3.053914 0 1280997 -3.053914 -3.053914 1.4441397e-08 9.9910661e-08 -5.3654079e-10 -5.6049928e-08 -3.053914 0 Loop time of 10.8414 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 = -3.05388328836 -3.05391399839 -3.05391399839 Force two-norm initial, final = 0.0100541 3.89715e-09 Force max component initial, final = 0.00952166 9.50161e-10 Final line search alpha, max atom move = 0.5 4.7508e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.6 | 10.6 | 10.6 | 0.0 | 97.77 Neigh | 0.0041161 | 0.0041161 | 0.0041161 | 0.0 | 0.04 Comm | 0.062035 | 0.062035 | 0.062035 | 0.0 | 0.57 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.01 Other | | 0.1746 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147190 ave 147190 max 147190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147190 Ave neighs/atom = 1268.88 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280997 -3.0525644 -3.0525644 4.8558649 -0.21211735 0.5928285 14.186884 -3.0525644 0 1281000 -3.0525763 -3.0525763 6.9491046 3.468277 2.4429374 14.936099 -3.0525763 0 1281100 -3.0526553 -3.0526553 0.0049077659 -0.025848905 0.043226744 -0.0026545413 -3.0526553 0 1281200 -3.0526555 -3.0526555 -0.12926705 -0.047794709 -0.20782594 -0.13218049 -3.0526555 0 1281300 -3.0526555 -3.0526555 0.00042611118 0.00040803765 0.0010391008 -0.00016880495 -3.0526555 0 1281353 -3.0526555 -3.0526555 -1.271595e-06 -1.9421558e-06 -4.6168645e-06 2.7442351e-06 -3.0526555 0 Loop time of 5.44759 on 1 procs for 356 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 = -3.05256443138 -3.0526555343 -3.0526555343 Force two-norm initial, final = 0.0202198 1.34041e-07 Force max component initial, final = 0.0194213 2.86611e-08 Final line search alpha, max atom move = 0.5 1.43306e-08 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3155 | 5.3155 | 5.3155 | 0.0 | 97.58 Neigh | 0.012395 | 0.012395 | 0.012395 | 0.0 | 0.23 Comm | 0.031819 | 0.031819 | 0.031819 | 0.0 | 0.58 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Other | | 0.08744 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147150 ave 147150 max 147150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147150 Ave neighs/atom = 1268.53 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 : 1281353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281353 -3.0508628 -3.0508628 6.4736333 -0.80957352 1.0720671 19.158406 -3.0508628 0 1281400 -3.0510096 -3.0510096 -1.8917903 -1.5266494 -1.421291 -2.7274304 -3.0510096 0 1281500 -3.0510147 -3.0510147 0.0086165009 0.056529291 0.051836244 -0.082516032 -3.0510147 0 1281600 -3.0510148 -3.0510148 0.025119455 0.031893173 0.034145828 0.0093193637 -3.0510148 0 1281700 -3.0510149 -3.0510149 0.0071563365 -0.00064468202 -0.00077682231 0.022890514 -3.0510149 0 1281800 -3.0510149 -3.0510149 -0.0045334176 -0.0026235815 -0.0057359943 -0.0052406771 -3.0510149 0 1281900 -3.0510149 -3.0510149 0.00036687864 0.0010780186 0.00028599924 -0.00026338192 -3.0510149 0 1282000 -3.0510149 -3.0510149 0.00049019544 0.00049173122 0.00026804019 0.00071081492 -3.0510149 0 1282054 -3.0510149 -3.0510149 -4.0476685e-05 3.7361135e-05 -9.8287171e-05 -6.050402e-05 -3.0510149 0 Loop time of 10.7798 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0508627758 -3.05101487513 -3.05101487513 Force two-norm initial, final = 0.0272814 1.78399e-07 Force max component initial, final = 0.0262348 1.34636e-07 Final line search alpha, max atom move = 1 1.34636e-07 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.532 | 10.532 | 10.532 | 0.0 | 97.70 Neigh | 0.012198 | 0.012198 | 0.012198 | 0.0 | 0.11 Comm | 0.061983 | 0.061983 | 0.061983 | 0.0 | 0.57 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.01 Other | | 0.1724 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147046 ave 147046 max 147046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147046 Ave neighs/atom = 1267.64 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 : 1282054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282054 -3.0490482 -3.0490482 7.1683721 -1.2543461 1.3185954 21.440867 -3.0490482 0 1282100 -3.0492259 -3.0492259 0.2306325 -0.10509579 0.44985544 0.34713786 -3.0492259 0 1282200 -3.0492297 -3.0492297 0.46543 0.28817413 0.87183855 0.23627731 -3.0492297 0 1282300 -3.0492309 -3.0492309 0.058608301 0.063844506 0.037662786 0.074317611 -3.0492309 0 1282400 -3.0492312 -3.0492312 0.061462884 0.083926049 0.0024932253 0.097969377 -3.0492312 0 1282500 -3.0492313 -3.0492313 -0.0086997232 -0.0056284708 0.0075464368 -0.028017135 -3.0492313 0 1282600 -3.0492313 -3.0492313 0.00073098275 0.0004321661 -0.0010010632 0.0027618454 -3.0492313 0 1282700 -3.0492313 -3.0492313 -8.4464289e-06 8.9465768e-05 -7.3127813e-05 -4.1677241e-05 -3.0492313 0 1282765 -3.0492313 -3.0492313 6.6684615e-09 -1.241572e-06 2.4679165e-07 1.0147857e-06 -3.0492313 0 Loop time of 10.9098 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 = -3.04904817976 -3.0492313356 -3.0492313356 Force two-norm initial, final = 0.030541 2.45047e-09 Force max component initial, final = 0.0293718 1.7018e-09 Final line search alpha, max atom move = 0.5 8.50901e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.659 | 10.659 | 10.659 | 0.0 | 97.71 Neigh | 0.012108 | 0.012108 | 0.012108 | 0.0 | 0.11 Comm | 0.062588 | 0.062588 | 0.062588 | 0.0 | 0.57 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.01 Other | | 0.1747 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147090 ave 147090 max 147090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147090 Ave neighs/atom = 1268.02 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 : 1282765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282765 -3.0473039 -3.0473039 7.1062935 -1.5352008 1.3692279 21.484853 -3.0473039 0 1282800 -3.0474759 -3.0474759 -0.49130708 -0.62354746 -0.66000343 -0.19037035 -3.0474759 0 1282900 -3.047484 -3.047484 0.084227579 -0.05167394 0.025904806 0.27845187 -3.047484 0 1283000 -3.0474842 -3.0474842 0.079360627 0.10957971 0.12226846 0.0062337066 -3.0474842 0 1283100 -3.0474843 -3.0474843 -0.0082478606 0.0043654356 -0.0041768081 -0.024932209 -3.0474843 0 1283200 -3.0474843 -3.0474843 -0.0021770352 -0.006118801 -0.001508089 0.0010957844 -3.0474843 0 1283300 -3.0474843 -3.0474843 0.0010194504 0.0025725319 0.0012504113 -0.00076459207 -3.0474843 0 1283400 -3.0474843 -3.0474843 -0.0015551787 -0.0028974014 -0.0023614035 0.00059326878 -3.0474843 0 1283500 -3.0474843 -3.0474843 -1.5898549e-05 0.00012668072 -0.00025226348 7.7887118e-05 -3.0474843 0 1283600 -3.0474843 -3.0474843 -2.5144453e-05 0.00013417696 -7.716171e-05 -0.00013244861 -3.0474843 0 1283700 -3.0474843 -3.0474843 -0.00022372072 -0.00012567769 -0.00034087223 -0.00020461225 -3.0474843 0 1283800 -3.0474843 -3.0474843 -2.4103782e-05 8.0838366e-05 -0.00017370419 2.055448e-05 -3.0474843 0 1283823 -3.0474843 -3.0474843 6.4516907e-07 2.3042488e-06 -1.1552509e-07 -2.5321656e-07 -3.0474843 0 Loop time of 16.1894 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 = -3.04730388497 -3.04748425974 -3.04748425974 Force two-norm initial, final = 0.0306186 7.18593e-08 Force max component initial, final = 0.0294452 1.62375e-08 Final line search alpha, max atom move = 0.5 8.11873e-09 Iterations, force evaluations = 1058 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.823 | 15.823 | 15.823 | 0.0 | 97.74 Neigh | 0.012415 | 0.012415 | 0.012415 | 0.0 | 0.08 Comm | 0.09274 | 0.09274 | 0.09274 | 0.0 | 0.57 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.01 Other | | 0.26 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147002 ave 147002 max 147002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147002 Ave neighs/atom = 1267.26 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 : 1283823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283823 -3.0457288 -3.0457288 6.5473964 -1.631371 1.2819446 19.991616 -3.0457288 0 1283900 -3.045883 -3.045883 -0.096306184 -0.26481128 0.056039897 -0.080147165 -3.045883 0 1284000 -3.0458842 -3.0458842 0.10095565 0.21269733 0.027310508 0.062859111 -3.0458842 0 1284100 -3.0458842 -3.0458842 -0.014201078 -0.011279616 -0.035118553 0.0037949354 -3.0458842 0 1284200 -3.0458842 -3.0458842 -0.0052967038 -0.002996993 -0.0094071481 -0.0034859703 -3.0458842 0 1284300 -3.0458842 -3.0458842 -0.0016117123 -0.0019128873 -0.0015739569 -0.0013482927 -3.0458842 0 1284400 -3.0458842 -3.0458842 -0.00085294404 -0.0011384072 -0.00056106903 -0.0008593559 -3.0458842 0 1284405 -3.0458842 -3.0458842 0.00022477529 1.8731758e-05 2.3904079e-05 0.00063169005 -3.0458842 0 Loop time of 8.93114 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 = -3.04572878613 -3.04588422695 -3.04588422695 Force two-norm initial, final = 0.028505 8.97359e-07 Force max component initial, final = 0.0274111 8.66102e-07 Final line search alpha, max atom move = 1 8.66102e-07 Iterations, force evaluations = 582 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7229 | 8.7229 | 8.7229 | 0.0 | 97.67 Neigh | 0.012105 | 0.012105 | 0.012105 | 0.0 | 0.14 Comm | 0.05166 | 0.05166 | 0.05166 | 0.0 | 0.58 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.01 Other | | 0.1437 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146886 ave 146886 max 146886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146886 Ave neighs/atom = 1266.26 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 : 1284405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284405 -3.0443684 -3.0443684 5.72081 -1.5884289 1.1256016 17.625257 -3.0443684 0 1284500 -3.0444894 -3.0444894 0.051986299 0.05316078 0.011883309 0.090914808 -3.0444894 0 1284600 -3.0444895 -3.0444895 0.0060748248 0.0030902784 0.00023155654 0.014902639 -3.0444895 0 1284700 -3.0444895 -3.0444895 0.00022443415 -0.00061432954 0.0005921558 0.00069547619 -3.0444895 0 1284800 -3.0444895 -3.0444895 -1.1265999e-06 -8.9138951e-06 6.0503302e-06 -5.1623495e-07 -3.0444895 0 1284900 -3.0444895 -3.0444895 -4.3755486e-07 5.1862135e-06 -5.3032951e-06 -1.1955829e-06 -3.0444895 0 1285000 -3.0444895 -3.0444895 4.439647e-07 -2.4617495e-06 2.8927936e-06 9.0084997e-07 -3.0444895 0 1285100 -3.0444895 -3.0444895 1.8475788e-08 5.4128212e-08 -1.3046324e-08 1.4345476e-08 -3.0444895 0 1285189 -3.0444895 -3.0444895 -1.203977e-09 -1.7258312e-09 -2.3069151e-09 4.2081542e-10 -3.0444895 0 Loop time of 11.9859 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 = -3.04436835747 -3.04448953216 -3.04448953216 Force two-norm initial, final = 0.0251428 4.99106e-12 Force max component initial, final = 0.024177 3.16554e-12 Final line search alpha, max atom move = 1 3.16554e-12 Iterations, force evaluations = 784 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.712 | 11.712 | 11.712 | 0.0 | 97.71 Neigh | 0.012211 | 0.012211 | 0.012211 | 0.0 | 0.10 Comm | 0.068987 | 0.068987 | 0.068987 | 0.0 | 0.58 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.01 Other | | 0.192 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146758 ave 146758 max 146758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146758 Ave neighs/atom = 1265.16 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 : 1285189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285189 -3.0432398 -3.0432398 4.7628425 -1.4417669 0.93560889 14.794686 -3.0432398 0 1285200 -3.0433087 -3.0433087 -1.7065817 -2.9179411 -0.52935578 -1.672448 -3.0433087 0 1285300 -3.0433255 -3.0433255 -0.074957124 -0.2015645 -0.19371 0.17040314 -3.0433255 0 1285400 -3.043326 -3.043326 -0.022310414 -0.041757128 -0.039105927 0.013931812 -3.043326 0 1285500 -3.0433261 -3.0433261 -0.017884483 -0.033122662 -0.032892044 0.012361257 -3.0433261 0 1285600 -3.0433261 -3.0433261 0.0057022313 0.006858441 0.0030464111 0.0072018419 -3.0433261 0 1285700 -3.0433261 -3.0433261 -0.0017689483 -0.0015969795 -0.00026375731 -0.0034461081 -3.0433261 0 1285800 -3.0433261 -3.0433261 0.00011838294 0.00012040121 4.6110029e-05 0.00018863758 -3.0433261 0 1285825 -3.0433261 -3.0433261 0.00019374257 0.00027011722 0.00016141452 0.00014969597 -3.0433261 0 Loop time of 9.71129 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 = -3.04323975045 -3.04332607892 -3.04332607892 Force two-norm initial, final = 0.0211167 4.84769e-07 Force max component initial, final = 0.0203021 3.70812e-07 Final line search alpha, max atom move = 1 3.70812e-07 Iterations, force evaluations = 636 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4859 | 9.4859 | 9.4859 | 0.0 | 97.68 Neigh | 0.012061 | 0.012061 | 0.012061 | 0.0 | 0.12 Comm | 0.056541 | 0.056541 | 0.056541 | 0.0 | 0.58 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.01 Other | | 0.156 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146650 ave 146650 max 146650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146650 Ave neighs/atom = 1264.22 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 : 1285825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285825 -3.0423461 -3.0423461 3.7770574 -1.2042819 0.74274416 11.79271 -3.0423461 0 1285900 -3.0423999 -3.0423999 -0.28957239 -0.3311727 -0.91850393 0.38095945 -3.0423999 0 1286000 -3.0424017 -3.0424017 0.067017157 0.091416379 0.10384705 0.0057880433 -3.0424017 0 1286100 -3.0424019 -3.0424019 -0.10814712 -0.16157555 -0.18027369 0.017407874 -3.0424019 0 1286200 -3.0424019 -3.0424019 0.0064423189 -0.0016994616 -0.011362901 0.032389319 -3.0424019 0 1286300 -3.0424019 -3.0424019 -0.00044182602 0.00035617581 0.001723965 -0.0034056189 -3.0424019 0 1286400 -3.0424019 -3.0424019 0.00010155016 -4.2259827e-05 -0.0002877258 0.0006346361 -3.0424019 0 1286500 -3.0424019 -3.0424019 -5.0421918e-06 2.9094068e-05 0.00012079835 -0.00016501899 -3.0424019 0 1286536 -3.0424019 -3.0424019 6.6536262e-09 -1.1214151e-05 2.0314639e-05 -9.0805276e-06 -3.0424019 0 Loop time of 10.8702 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 = -3.04234614512 -3.04240193751 -3.04240193751 Force two-norm initial, final = 0.0168397 3.65949e-08 Force max component initial, final = 0.0161881 2.78931e-08 Final line search alpha, max atom move = 0.5 1.39466e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.624 | 10.624 | 10.624 | 0.0 | 97.73 Neigh | 0.008141 | 0.008141 | 0.008141 | 0.0 | 0.07 Comm | 0.062607 | 0.062607 | 0.062607 | 0.0 | 0.58 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.01 Other | | 0.1751 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146586 ave 146586 max 146586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146586 Ave neighs/atom = 1263.67 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 : 1286536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286536 -3.0416849 -3.0416849 2.7816709 -0.92600729 0.54608182 8.724938 -3.0416849 0 1286600 -3.0417158 -3.0417158 -0.31602561 -0.52265648 0.32145624 -0.74687659 -3.0417158 0 1286700 -3.0417164 -3.0417164 0.021298615 0.014778116 0.007015595 0.042102132 -3.0417164 0 1286800 -3.0417164 -3.0417164 -0.0065403252 0.019062932 -0.025431816 -0.013252091 -3.0417164 0 1286900 -3.0417164 -3.0417164 -0.0012275577 -0.00060287837 -0.00079139023 -0.0022884045 -3.0417164 0 1287000 -3.0417164 -3.0417164 -3.8393796e-05 -1.9480891e-05 -1.9009887e-05 -7.6690609e-05 -3.0417164 0 1287100 -3.0417164 -3.0417164 -4.7696142e-05 -2.6154038e-05 -2.2531414e-05 -9.4402973e-05 -3.0417164 0 1287200 -3.0417164 -3.0417164 -2.8809964e-06 -2.3874093e-06 -2.3234149e-06 -3.9321649e-06 -3.0417164 0 1287251 -3.0417164 -3.0417164 1.3223715e-07 2.991727e-08 1.9253169e-07 1.742625e-07 -3.0417164 0 Loop time of 10.9054 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 = -3.04168492473 -3.04171643634 -3.04171643634 Force two-norm initial, final = 0.0124697 3.76464e-10 Force max component initial, final = 0.0119801 2.64413e-10 Final line search alpha, max atom move = 0.5 1.32207e-10 Iterations, force evaluations = 715 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.657 | 10.657 | 10.657 | 0.0 | 97.72 Neigh | 0.0081117 | 0.0081117 | 0.0081117 | 0.0 | 0.07 Comm | 0.063162 | 0.063162 | 0.063162 | 0.0 | 0.58 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.01 Other | | 0.1764 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146529 ave 146529 max 146529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146529 Ave neighs/atom = 1263.18 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 : 1287251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287251 -3.0412516 -3.0412516 1.8093169 -0.62857183 0.3417548 5.7147677 -3.0412516 0 1287300 -3.0412653 -3.0412653 0.099622003 0.31427312 0.021883238 -0.037290349 -3.0412653 0 1287400 -3.0412658 -3.0412658 -0.016184767 -0.025128295 0.050550601 -0.073976607 -3.0412658 0 1287500 -3.0412659 -3.0412659 -0.090023628 -0.046350691 -0.10988798 -0.11383222 -3.0412659 0 1287600 -3.0412659 -3.0412659 -0.0012622732 -0.0031521441 -0.00055450918 -8.0166396e-05 -3.0412659 0 1287614 -3.0412659 -3.0412659 -1.1737801e-05 -2.2380415e-05 -8.0845629e-06 -4.748425e-06 -3.0412659 0 Loop time of 5.55632 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04125156309 -3.04126588414 -3.04126588414 Force two-norm initial, final = 0.00818005 2.87678e-07 Force max component initial, final = 0.00784852 6.36987e-08 Final line search alpha, max atom move = 0.5 3.18493e-08 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4303 | 5.4303 | 5.4303 | 0.0 | 97.73 Neigh | 0.0040441 | 0.0040441 | 0.0040441 | 0.0 | 0.07 Comm | 0.031997 | 0.031997 | 0.031997 | 0.0 | 0.58 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.00 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Other | | 0.08956 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146565 ave 146565 max 146565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146565 Ave neighs/atom = 1263.49 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287614 -3.0410426 -3.0410426 0.88415993 -0.28408219 0.17330621 2.7632558 -3.0410426 0 1287700 -3.0410468 -3.0410468 0.011503001 -0.043280384 0.060302058 0.017487328 -3.0410468 0 1287800 -3.0410468 -3.0410468 -0.027928403 -0.044005033 -0.018379436 -0.02140074 -3.0410468 0 1287900 -3.0410469 -3.0410469 -0.0021146328 -0.0071260795 0.00645362 -0.0056714388 -3.0410469 0 1288000 -3.0410469 -3.0410469 0.0013169498 0.0012422755 0.0021095587 0.00059901521 -3.0410469 0 1288100 -3.0410469 -3.0410469 0.00034595729 -0.00047498909 0.0018035403 -0.0002906793 -3.0410469 0 1288192 -3.0410469 -3.0410469 -0.00014545312 -1.2778638e-05 -0.00029565433 -0.00012792639 -3.0410469 0 Loop time of 8.81199 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04104264378 -3.04104687422 -3.04104687422 Force two-norm initial, final = 0.00398432 4.79444e-07 Force max component initial, final = 0.00379551 4.06125e-07 Final line search alpha, max atom move = 1 4.06125e-07 Iterations, force evaluations = 578 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.619 | 8.619 | 8.619 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050445 | 0.050445 | 0.050445 | 0.0 | 0.57 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.01 Other | | 0.1419 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146790 ave 146790 max 146790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146790 Ave neighs/atom = 1265.43 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 : 1288192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288192 -3.0410561 -3.0410561 -0.028681954 0.030043439 -0.0028600025 -0.1132293 -3.0410561 0 1288200 -3.0410569 -3.0410569 0.38029092 0.17304116 0.54339734 0.42443426 -3.0410569 0 1288300 -3.0410572 -3.0410572 0.029006995 0.046550987 0.044177766 -0.0037077672 -3.0410572 0 1288400 -3.0410572 -3.0410572 -0.0056741439 0.0075628131 -0.012356997 -0.012228248 -3.0410572 0 1288500 -3.0410572 -3.0410572 -0.00093035448 -0.0020555299 -0.00041752908 -0.00031800443 -3.0410572 0 1288600 -3.0410572 -3.0410572 0.0003332812 -0.00066201531 0.00027613172 0.0013857272 -3.0410572 0 1288700 -3.0410572 -3.0410572 8.5977002e-05 0.00014485835 0.00010176059 1.131207e-05 -3.0410572 0 1288800 -3.0410572 -3.0410572 5.0085795e-05 1.674607e-05 3.7679264e-05 9.5832051e-05 -3.0410572 0 1288898 -3.0410572 -3.0410572 -5.6578092e-09 1.7431321e-07 -9.4637924e-08 -9.664871e-08 -3.0410572 0 Loop time of 10.7669 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 = -3.04105610414 -3.04105718717 -3.04105718717 Force two-norm initial, final = 0.000581165 4.1658e-09 Force max component initial, final = 0.000210539 8.76175e-10 Final line search alpha, max atom move = 0.5 4.38087e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.531 | 10.531 | 10.531 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061878 | 0.061878 | 0.061878 | 0.0 | 0.57 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.01 Other | | 0.1732 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146701 ave 146701 max 146701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146701 Ave neighs/atom = 1264.66 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 : 1288898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288898 -3.0412922 -3.0412922 -0.92232433 0.32221536 -0.17553835 -2.91365 -3.0412922 0 1288900 -3.0412925 -3.0412925 -0.35520184 -0.62395103 -0.54601583 0.10436133 -3.0412925 0 1289000 -3.0412968 -3.0412968 0.022814517 0.025423441 0.069171677 -0.026151566 -3.0412968 0 1289100 -3.0412969 -3.0412969 -0.0016346596 -0.016988989 -0.0077091916 0.019794202 -3.0412969 0 1289200 -3.0412969 -3.0412969 -0.0050836971 0.011783319 -0.0016827224 -0.025351688 -3.0412969 0 1289270 -3.0412969 -3.0412969 -4.8605042e-05 3.2389426e-05 -0.00014003293 -3.8171618e-05 -3.0412969 0 Loop time of 5.66341 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 = -3.04129222506 -3.04129692156 -3.04129692156 Force two-norm initial, final = 0.00419457 2.96437e-07 Force max component initial, final = 0.00400235 1.92344e-07 Final line search alpha, max atom move = 0.5 9.6172e-08 Iterations, force evaluations = 372 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5395 | 5.5395 | 5.5395 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032198 | 0.032198 | 0.032198 | 0.0 | 0.57 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Other | | 0.09126 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146725 ave 146725 max 146725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146725 Ave neighs/atom = 1264.87 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 : 1289270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289270 -3.0417533 -3.0417533 -1.7867626 0.61806499 -0.34365133 -5.6347014 -3.0417533 0 1289300 -3.0417672 -3.0417672 -0.16911492 0.15175635 0.27685469 -0.93595582 -3.0417672 0 1289400 -3.0417682 -3.0417682 0.03597598 0.020747554 0.0075174045 0.079662982 -3.0417682 0 1289500 -3.0417682 -3.0417682 -0.0026456319 -0.0021846306 -0.0015712324 -0.0041810326 -3.0417682 0 1289600 -3.0417682 -3.0417682 6.7398621e-05 7.8077698e-05 6.7620957e-05 5.6497207e-05 -3.0417682 0 1289622 -3.0417682 -3.0417682 1.614076e-05 1.5989019e-05 2.0000193e-05 1.2433069e-05 -3.0417682 0 Loop time of 5.38499 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0417533252 -3.04176820886 -3.04176820886 Force two-norm initial, final = 0.00806132 1.37193e-07 Force max component initial, final = 0.00773956 2.9096e-08 Final line search alpha, max atom move = 0.5 1.4548e-08 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2631 | 5.2631 | 5.2631 | 0.0 | 97.74 Neigh | 0.0040369 | 0.0040369 | 0.0040369 | 0.0 | 0.07 Comm | 0.031019 | 0.031019 | 0.031019 | 0.0 | 0.58 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Other | | 0.08635 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146692 ave 146692 max 146692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146692 Ave neighs/atom = 1264.59 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289622 -3.0424432 -3.0424432 -2.6381959 0.86633931 -0.50781904 -8.2731078 -3.0424432 0 1289700 -3.0424737 -3.0424737 -0.106074 -0.59456884 -0.052286216 0.32863307 -3.0424737 0 1289800 -3.0424746 -3.0424746 -0.10645786 -0.030896133 -0.080532401 -0.20794505 -3.0424746 0 1289900 -3.0424746 -3.0424746 -0.0042705363 -0.057232731 0.0097288916 0.034692231 -3.0424746 0 1290000 -3.0424747 -3.0424747 0.016786835 0.0075478683 0.022596368 0.020216267 -3.0424747 0 1290100 -3.0424747 -3.0424747 -0.00039935096 0.0083044936 -0.018830075 0.0093275283 -3.0424747 0 1290200 -3.0424747 -3.0424747 -0.0013717583 -0.00066380327 -0.0017743105 -0.0016771612 -3.0424747 0 1290300 -3.0424747 -3.0424747 0.0014047502 0.00088908461 0.0024147686 0.00091039754 -3.0424747 0 1290400 -3.0424747 -3.0424747 7.6482497e-06 -1.5260534e-05 6.5242196e-05 -2.7036913e-05 -3.0424747 0 1290495 -3.0424747 -3.0424747 -7.8678939e-07 -4.4046092e-06 1.2854865e-06 7.5875453e-07 -3.0424747 0 Loop time of 13.3369 on 1 procs for 873 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 = -3.0424432389 -3.04247469798 -3.04247469798 Force two-norm initial, final = 0.0118171 6.81081e-09 Force max component initial, final = 0.0113619 6.04767e-09 Final line search alpha, max atom move = 0.5 3.02384e-09 Iterations, force evaluations = 873 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.04 | 13.04 | 13.04 | 0.0 | 97.77 Neigh | 0.004056 | 0.004056 | 0.004056 | 0.0 | 0.03 Comm | 0.076452 | 0.076452 | 0.076452 | 0.0 | 0.57 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.01 Other | | 0.2154 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146878 ave 146878 max 146878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146878 Ave neighs/atom = 1266.19 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 : 1290495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290495 -3.043366 -3.043366 -3.4620635 1.089613 -0.67014391 -10.80566 -3.043366 0 1290500 -3.0434022 -3.0434022 0.78334643 -0.80601074 3.6481814 -0.49213137 -3.0434022 0 1290600 -3.0434193 -3.0434193 0.20017788 0.24988296 0.45496906 -0.10431837 -3.0434193 0 1290700 -3.0434197 -3.0434197 0.19491494 0.19277788 0.11807254 0.27389441 -3.0434197 0 1290800 -3.0434199 -3.0434199 0.06105764 0.0075254837 -0.02687223 0.20251967 -3.0434199 0 1290900 -3.04342 -3.04342 -0.018025185 -0.046993204 -0.017276806 0.010194455 -3.04342 0 1291000 -3.04342 -3.04342 0.00098105798 -0.00087953541 0.00099161658 0.0028310928 -3.04342 0 1291100 -3.04342 -3.04342 7.700466e-05 7.2761884e-05 0.00013822552 2.0026574e-05 -3.04342 0 1291200 -3.04342 -3.04342 -3.1251808e-09 7.0803062e-10 -1.903839e-08 8.9548173e-09 -3.04342 0 1291201 -3.04342 -3.04342 -3.1251808e-09 7.0803062e-10 -1.903839e-08 8.9548173e-09 -3.04342 0 Loop time of 10.7986 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 = -3.04336604051 -3.04342001383 -3.04342001383 Force two-norm initial, final = 0.0154242 2.48829e-09 Force max component initial, final = 0.0148369 5.40607e-10 Final line search alpha, max atom move = 0.5 2.70304e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.557 | 10.557 | 10.557 | 0.0 | 97.76 Neigh | 0.004082 | 0.004082 | 0.004082 | 0.0 | 0.04 Comm | 0.062176 | 0.062176 | 0.062176 | 0.0 | 0.58 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.01 Other | | 0.1743 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146934 ave 146934 max 146934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146934 Ave neighs/atom = 1266.67 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291201 -3.0445228 -3.0445228 -4.2636952 1.2385633 -0.82766182 -13.201987 -3.0445228 0 1291300 -3.0446042 -3.0446042 0.036114974 0.048452566 -0.012564653 0.072457008 -3.0446042 0 1291400 -3.0446043 -3.0446043 0.042811123 0.019093062 0.091552956 0.017787352 -3.0446043 0 1291500 -3.0446044 -3.0446044 -0.0014057086 0.00084253127 -0.00056639096 -0.0044932662 -3.0446044 0 1291600 -3.0446044 -3.0446044 -9.1832786e-05 -0.00048786477 -0.00018016546 0.00039253187 -3.0446044 0 1291700 -3.0446044 -3.0446044 0.00058505691 2.744355e-05 0.00051383584 0.0012138914 -3.0446044 0 1291800 -3.0446044 -3.0446044 3.8610177e-06 9.5909828e-07 9.5262287e-06 1.097726e-06 -3.0446044 0 1291900 -3.0446044 -3.0446044 3.3543368e-07 -1.2057434e-06 3.0755023e-06 -8.6345784e-07 -3.0446044 0 1292000 -3.0446044 -3.0446044 -4.1142219e-07 -6.098474e-07 -6.2596895e-08 -5.6182226e-07 -3.0446044 0 1292100 -3.0446044 -3.0446044 -4.1192604e-07 -3.429888e-07 -3.7383653e-07 -5.1895278e-07 -3.0446044 0 1292119 -3.0446044 -3.0446044 -2.6544483e-07 -1.3851481e-07 -6.5140236e-07 -6.417316e-09 -3.0446044 0 Loop time of 14.0818 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 = -3.04452283141 -3.04460435684 -3.04460435684 Force two-norm initial, final = 0.0188308 9.20416e-10 Force max component initial, final = 0.0181221 8.93896e-10 Final line search alpha, max atom move = 1 8.93896e-10 Iterations, force evaluations = 918 1829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.768 | 13.768 | 13.768 | 0.0 | 97.77 Neigh | 0.0041239 | 0.0041239 | 0.0041239 | 0.0 | 0.03 Comm | 0.081857 | 0.081857 | 0.081857 | 0.0 | 0.58 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.01 Other | | 0.2268 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147022 ave 147022 max 147022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147022 Ave neighs/atom = 1267.43 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292119 -3.0459066 -3.0459066 -4.973474 1.3425557 -0.95926893 -15.303709 -3.0459066 0 1292200 -3.0460126 -3.0460126 0.27320571 -0.48599042 0.56298479 0.74262275 -3.0460126 0 1292300 -3.0460174 -3.0460174 0.086314195 0.39110735 -0.15696352 0.024798752 -3.0460174 0 1292400 -3.0460181 -3.0460181 0.054550984 0.056832009 0.13589762 -0.02907668 -3.0460181 0 1292500 -3.0460184 -3.0460184 -0.016042469 0.01170219 0.018258094 -0.07808769 -3.0460184 0 1292600 -3.0460184 -3.0460184 0.0031115309 0.0022393445 0.0029270015 0.0041682467 -3.0460184 0 1292700 -3.0460184 -3.0460184 -0.00012616298 -0.0003282696 -0.0006525998 0.00060238047 -3.0460184 0 1292800 -3.0460184 -3.0460184 -8.4811994e-06 -1.4654779e-06 -3.310738e-06 -2.0667382e-05 -3.0460184 0 1292859 -3.0460184 -3.0460184 -6.3898318e-08 2.9531245e-07 1.6042079e-08 -5.0304948e-07 -3.0460184 0 Loop time of 11.3617 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04590664708 -3.04601838619 -3.04601838619 Force two-norm initial, final = 0.0218211 1.55131e-09 Force max component initial, final = 0.021 6.90305e-10 Final line search alpha, max atom move = 0.5 3.45153e-10 Iterations, force evaluations = 740 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.109 | 11.109 | 11.109 | 0.0 | 97.78 Neigh | 0.0041201 | 0.0041201 | 0.0041201 | 0.0 | 0.04 Comm | 0.065029 | 0.065029 | 0.065029 | 0.0 | 0.57 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.01 Other | | 0.1825 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147082 ave 147082 max 147082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147082 Ave neighs/atom = 1267.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292859 -3.0474935 -3.0474935 -5.5930923 1.3252723 -1.0688385 -17.035711 -3.0474935 0 1292900 -3.0476194 -3.0476194 0.59496668 1.989268 1.3287945 -1.5331625 -3.0476194 0 1293000 -3.0476324 -3.0476324 -0.17541326 -0.46134376 -0.0053561781 -0.059539831 -3.0476324 0 1293100 -3.0476339 -3.0476339 0.025491312 0.027722875 -0.10239275 0.15114381 -3.0476339 0 1293200 -3.0476341 -3.0476341 0.071429184 0.025310546 0.13754156 0.051435442 -3.0476341 0 1293300 -3.0476342 -3.0476342 -0.015478373 -0.010221488 -0.0045518477 -0.031661783 -3.0476342 0 1293400 -3.0476342 -3.0476342 -0.00013215146 -0.00014903537 -0.00038043258 0.00013301359 -3.0476342 0 1293500 -3.0476342 -3.0476342 0.00015452992 -8.8975978e-05 7.5419392e-05 0.00047714636 -3.0476342 0 1293565 -3.0476342 -3.0476342 5.3809566e-09 -1.0092265e-06 9.6611558e-07 5.9253767e-08 -3.0476342 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 = -3.04749353101 -3.047634195 -3.047634195 Force two-norm initial, final = 0.0242735 5.08825e-09 Force max component initial, final = 0.0233674 1.38361e-09 Final line search alpha, max atom move = 0.5 6.91803e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.581 | 10.581 | 10.581 | 0.0 | 97.77 Neigh | 0.004025 | 0.004025 | 0.004025 | 0.0 | 0.04 Comm | 0.061936 | 0.061936 | 0.061936 | 0.0 | 0.57 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.01 Other | | 0.1745 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147231 ave 147231 max 147231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147231 Ave neighs/atom = 1269.23 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 : 1293565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293565 -3.0492292 -3.0492292 -5.97879 1.216775 -1.1226473 -18.030498 -3.0492292 0 1293600 -3.0493694 -3.0493694 0.64192417 -0.27731687 0.88960353 1.3134859 -3.0493694 0 1293700 -3.0493896 -3.0493896 -0.061748208 0.012538984 -0.11924074 -0.078542867 -3.0493896 0 1293800 -3.0493897 -3.0493897 0.032023224 0.034440965 3.3582968e-05 0.061595124 -3.0493897 0 1293900 -3.0493897 -3.0493897 -0.00028845085 -0.00028863647 -0.00077934346 0.00020262737 -3.0493897 0 1293925 -3.0493897 -3.0493897 2.1384827e-06 -5.9930406e-07 2.3014824e-06 4.7132697e-06 -3.0493897 0 Loop time of 5.50847 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 = -3.04922923198 -3.04938973172 -3.04938973172 Force two-norm initial, final = 0.025679 2.15796e-07 Force max component initial, final = 0.0247212 5.91386e-08 Final line search alpha, max atom move = 0.5 2.95693e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3793 | 5.3793 | 5.3793 | 0.0 | 97.66 Neigh | 0.0080783 | 0.0080783 | 0.0080783 | 0.0 | 0.15 Comm | 0.031849 | 0.031849 | 0.031849 | 0.0 | 0.58 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Other | | 0.08874 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147098 ave 147098 max 147098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147098 Ave neighs/atom = 1268.09 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 : 1293925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293925 -3.051008 -3.051008 -5.9885696 1.0065841 -1.0705765 -17.901716 -3.051008 0 1294000 -3.0511592 -3.0511592 0.18615605 -0.42687027 1.2777187 -0.29238028 -3.0511592 0 1294100 -3.0511678 -3.0511678 0.032985082 0.58469468 -0.23096286 -0.25477658 -3.0511678 0 1294200 -3.0511686 -3.0511686 -0.052093524 0.06926529 -0.06703989 -0.15850597 -3.0511686 0 1294300 -3.0511687 -3.0511687 0.023652622 0.060171119 0.0090219901 0.0017647561 -3.0511687 0 1294400 -3.0511687 -3.0511687 0.002719192 0.0082761327 0.001889107 -0.0020076638 -3.0511687 0 1294500 -3.0511687 -3.0511687 -0.00045078737 -0.0016002771 -0.00054948818 0.00079740315 -3.0511687 0 1294554 -3.0511687 -3.0511687 -2.958637e-05 -5.3672942e-05 -5.0624806e-05 1.5538638e-05 -3.0511687 0 Loop time of 9.62667 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05100803673 -3.05116868126 -3.05116868126 Force two-norm initial, final = 0.0254845 1.08053e-07 Force max component initial, final = 0.0245335 7.35144e-08 Final line search alpha, max atom move = 1 7.35144e-08 Iterations, force evaluations = 629 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4075 | 9.4075 | 9.4075 | 0.0 | 97.72 Neigh | 0.008009 | 0.008009 | 0.008009 | 0.0 | 0.08 Comm | 0.055057 | 0.055057 | 0.055057 | 0.0 | 0.57 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.01 Other | | 0.1553 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147090 ave 147090 max 147090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147090 Ave neighs/atom = 1268.02 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 : 1294554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294554 -3.0526536 -3.0526536 -5.4272201 0.64216464 -0.86181983 -16.062005 -3.0526536 0 1294600 -3.0527792 -3.0527792 -0.17300317 0.33687627 -0.59546749 -0.2604183 -3.0527792 0 1294700 -3.052785 -3.052785 0.028073819 -0.015709132 0.29960193 -0.19967134 -3.052785 0 1294800 -3.0527852 -3.0527852 0.023232494 -0.0045252076 -0.061704601 0.13592729 -3.0527852 0 1294900 -3.0527853 -3.0527853 -0.0031406911 0.02730536 -0.052138775 0.015411342 -3.0527853 0 1295000 -3.0527853 -3.0527853 0.00085947998 0.0041297699 0.0013588805 -0.0029102105 -3.0527853 0 1295100 -3.0527853 -3.0527853 0.0031401017 0.0041257325 4.4609478e-05 0.0052499632 -3.0527853 0 1295200 -3.0527853 -3.0527853 6.0415129e-05 -0.00020228773 2.7295107e-05 0.00035623801 -3.0527853 0 1295258 -3.0527853 -3.0527853 -5.4971e-06 1.027403e-05 -2.2559485e-05 -4.2058451e-06 -3.0527853 0 Loop time of 10.8058 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 = -3.05265355908 -3.05278532436 -3.05278532436 Force two-norm initial, final = 0.0228591 8.90556e-08 Force max component initial, final = 0.0220025 3.08929e-08 Final line search alpha, max atom move = 0.5 1.54465e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.562 | 10.562 | 10.562 | 0.0 | 97.74 Neigh | 0.0080299 | 0.0080299 | 0.0080299 | 0.0 | 0.07 Comm | 0.061822 | 0.061822 | 0.061822 | 0.0 | 0.57 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.01 Other | | 0.1732 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 1295258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295258 -3.0539194 -3.0539194 -4.145962 0.10964839 -0.4560026 -12.091532 -3.0539194 0 1295300 -3.0539893 -3.0539893 -1.227345 -0.72133399 -1.157007 -1.8036942 -3.0539893 0 1295400 -3.0539954 -3.0539954 0.33574478 0.062596271 0.17902928 0.7656088 -3.0539954 0 1295500 -3.0539967 -3.0539967 -0.090312064 -0.098056634 0.0043356447 -0.1772152 -3.0539967 0 1295600 -3.0539969 -3.0539969 0.075762517 0.034414347 0.023732054 0.16914115 -3.0539969 0 1295700 -3.053997 -3.053997 0.12105164 0.18104821 0.078618099 0.10348861 -3.053997 0 1295800 -3.0539971 -3.0539971 0.0085480412 0.010631324 0.00049311915 0.01451968 -3.0539971 0 1295900 -3.0539971 -3.0539971 0.0010067703 -0.0020284634 0.0040504935 0.00099828087 -3.0539971 0 1295942 -3.0539971 -3.0539971 0.00028824252 0.00050285507 0.00020497251 0.00015689997 -3.0539971 0 Loop time of 10.4857 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 = -3.0539193864 -3.05399706193 -3.05399706193 Force two-norm initial, final = 0.0172162 8.27667e-07 Force max component initial, final = 0.0165572 6.88311e-07 Final line search alpha, max atom move = 1 6.88311e-07 Iterations, force evaluations = 684 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.252 | 10.252 | 10.252 | 0.0 | 97.77 Neigh | 0.004055 | 0.004055 | 0.004055 | 0.0 | 0.04 Comm | 0.059907 | 0.059907 | 0.059907 | 0.0 | 0.57 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.01 Other | | 0.1686 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147222 ave 147222 max 147222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147222 Ave neighs/atom = 1269.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295942 -3.0545467 -3.0545467 -2.0048313 -0.42888791 0.18311905 -5.768725 -3.0545467 0 1296000 -3.0545708 -3.0545708 0.10728454 -0.36254399 -0.017678686 0.70207631 -3.0545708 0 1296100 -3.0545717 -3.0545717 0.048932159 -0.0433152 0.041962385 0.14814929 -3.0545717 0 1296200 -3.0545719 -3.0545719 0.0035680639 0.021453923 -0.026890562 0.016140831 -3.0545719 0 1296300 -3.0545719 -3.0545719 0.0015043419 0.0061460911 0.0042707859 -0.0059038514 -3.0545719 0 1296400 -3.0545719 -3.0545719 6.8744309e-06 4.0867661e-05 2.6806556e-05 -4.7050924e-05 -3.0545719 0 1296500 -3.0545719 -3.0545719 -1.7300454e-06 3.8756303e-06 1.2258802e-06 -1.0291647e-05 -3.0545719 0 1296600 -3.0545719 -3.0545719 -9.397496e-08 -5.3294316e-08 -6.1156805e-08 -1.6747376e-07 -3.0545719 0 1296635 -3.0545719 -3.0545719 -5.8297078e-09 -8.755569e-09 -1.3404321e-08 4.6707665e-09 -3.0545719 0 Loop time of 10.6417 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 = -3.05454672126 -3.05457190511 -3.05457190511 Force two-norm initial, final = 0.00836977 2.57209e-11 Force max component initial, final = 0.00789702 1.83472e-11 Final line search alpha, max atom move = 1 1.83472e-11 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.405 | 10.405 | 10.405 | 0.0 | 97.78 Neigh | 0.0041671 | 0.0041671 | 0.0041671 | 0.0 | 0.04 Comm | 0.060857 | 0.060857 | 0.060857 | 0.0 | 0.57 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.01 Other | | 0.1706 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147238 ave 147238 max 147238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147238 Ave neighs/atom = 1269.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296635 -3.054384 -3.054384 0.64976348 -0.99432745 0.93505509 2.0085628 -3.054384 0 1296700 -3.0543949 -3.0543949 -0.32861592 -0.46946016 -0.17915676 -0.33723084 -3.0543949 0 1296800 -3.0543955 -3.0543955 -0.0045914765 -0.032376299 0.10518304 -0.086581175 -3.0543955 0 1296900 -3.0543957 -3.0543957 -0.013391477 -0.029001654 0.091617191 -0.10278997 -3.0543957 0 1297000 -3.0543957 -3.0543957 0.011742128 0.018365505 0.012468697 0.0043921815 -3.0543957 0 1297100 -3.0543957 -3.0543957 0.0004719487 -0.00086140165 0.0017965372 0.00048071054 -3.0543957 0 1297200 -3.0543957 -3.0543957 -0.00010971483 -0.0006411911 -0.00027584938 0.00058789599 -3.0543957 0 1297300 -3.0543957 -3.0543957 -2.3552049e-08 7.2901914e-05 -9.2662651e-05 1.9690081e-05 -3.0543957 0 1297341 -3.0543957 -3.0543957 -2.0337876e-08 -1.4506249e-07 1.7593119e-07 -9.1882322e-08 -3.0543957 0 Loop time of 10.7805 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 = -3.05438401954 -3.05439568822 -3.05439568822 Force two-norm initial, final = 0.00384139 1.2884e-08 Force max component initial, final = 0.00274924 2.81732e-09 Final line search alpha, max atom move = 0.5 1.40866e-09 Iterations, force evaluations = 706 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.545 | 10.545 | 10.545 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061448 | 0.061448 | 0.061448 | 0.0 | 0.57 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.01 Other | | 0.1731 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147218 ave 147218 max 147218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147218 Ave neighs/atom = 1269.12 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 : 1297341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297341 -3.0534915 -3.0534915 3.2158438 -1.4969421 1.6254636 9.5190099 -3.0534915 0 1297400 -3.0535362 -3.0535362 0.19036984 -0.56093482 1.0432473 0.088797053 -3.0535362 0 1297500 -3.0535378 -3.0535378 -0.15283898 -0.17697286 -0.18803093 -0.093513141 -3.0535378 0 1297600 -3.053538 -3.053538 -0.035282834 -0.03601979 -0.057721574 -0.012107138 -3.053538 0 1297700 -3.053538 -3.053538 0.0015211505 0.0037238218 0.0013938316 -0.00055420201 -3.053538 0 1297800 -3.053538 -3.053538 0.00037318203 0.00078549288 0.00043202639 -9.7973186e-05 -3.053538 0 1297900 -3.053538 -3.053538 1.7967905e-05 2.7793432e-05 1.0549123e-05 1.5561162e-05 -3.053538 0 1297965 -3.053538 -3.053538 -0.00017924362 -0.00022396885 9.6575393e-05 -0.00041033739 -3.053538 0 Loop time of 9.59491 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 = -3.05349152227 -3.05353795785 -3.05353795785 Force two-norm initial, final = 0.0139393 6.6134e-07 Force max component initial, final = 0.0130297 5.61646e-07 Final line search alpha, max atom move = 1 5.61646e-07 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.377 | 9.377 | 9.377 | 0.0 | 97.73 Neigh | 0.0079091 | 0.0079091 | 0.0079091 | 0.0 | 0.08 Comm | 0.055001 | 0.055001 | 0.055001 | 0.0 | 0.57 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.01 Other | | 0.1543 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147182 ave 147182 max 147182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147182 Ave neighs/atom = 1268.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297965 -3.0521095 -3.0521095 5.1174226 -1.8775978 2.0792153 15.15065 -3.0521095 0 1298000 -3.0522039 -3.0522039 -0.037681291 -0.57364561 -0.38086581 0.84146754 -3.0522039 0 1298100 -3.0522091 -3.0522091 0.011868704 0.0007333085 0.032504419 0.002368385 -3.0522091 0 1298200 -3.0522091 -3.0522091 -0.014710899 -0.013074347 -0.023298098 -0.0077602501 -3.0522091 0 1298300 -3.0522091 -3.0522091 0.0054855597 0.0085846219 0.001026145 0.0068459121 -3.0522091 0 1298400 -3.0522091 -3.0522091 -0.0031136608 -0.005989343 -0.0055095665 0.0021579272 -3.0522091 0 1298500 -3.0522091 -3.0522091 -0.00013261404 -7.1872511e-05 -0.00014106128 -0.00018490832 -3.0522091 0 1298600 -3.0522091 -3.0522091 5.2835745e-05 -2.8530983e-05 0.00021402495 -2.6986735e-05 -3.0522091 0 1298671 -3.0522091 -3.0522091 5.2579545e-08 3.2305489e-07 -4.9671586e-08 -1.1564466e-07 -3.0522091 0 Loop time of 10.799 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 = -3.05210949264 -3.05220914186 -3.05220914186 Force two-norm initial, final = 0.0218806 1.44426e-08 Force max component initial, final = 0.0207424 2.89654e-09 Final line search alpha, max atom move = 0.5 1.44827e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.55 | 10.55 | 10.55 | 0.0 | 97.70 Neigh | 0.012081 | 0.012081 | 0.012081 | 0.0 | 0.11 Comm | 0.062058 | 0.062058 | 0.062058 | 0.0 | 0.57 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.01 Other | | 0.1738 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147130 ave 147130 max 147130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147130 Ave neighs/atom = 1268.36 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 : 1298671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298671 -3.0505189 -3.0505189 6.1115503 -2.0849579 2.2411678 18.178441 -3.0505189 0 1298700 -3.0506454 -3.0506454 0.026994829 3.4849039 -1.5339303 -1.8699892 -3.0506454 0 1298800 -3.0506535 -3.0506535 0.21745577 0.8874255 -0.033343522 -0.20171466 -3.0506535 0 1298900 -3.0506544 -3.0506544 0.03224499 -0.076086713 -0.0078045214 0.18062621 -3.0506544 0 1299000 -3.0506547 -3.0506547 -0.021017061 0.078608689 -0.031974741 -0.10968513 -3.0506547 0 1299100 -3.0506549 -3.0506549 -0.040358726 -0.046454474 -0.040744597 -0.033877106 -3.0506549 0 1299200 -3.0506549 -3.0506549 0.0030097128 0.0036728951 0.0022068942 0.0031493491 -3.0506549 0 1299300 -3.0506549 -3.0506549 -0.00060419058 1.317659e-05 -0.0012087092 -0.00061703916 -3.0506549 0 1299400 -3.0506549 -3.0506549 -7.3952409e-07 -9.6793466e-06 1.4989125e-05 -7.5283511e-06 -3.0506549 0 1299500 -3.0506549 -3.0506549 2.5566983e-06 5.5311955e-06 4.6789596e-06 -2.5400603e-06 -3.0506549 0 1299600 -3.0506549 -3.0506549 6.6614716e-10 9.5852926e-10 -1.1095428e-09 2.1494551e-09 -3.0506549 0 1299608 -3.0506549 -3.0506549 1.2516552e-10 1.4083708e-09 -7.5122141e-10 -2.816528e-10 -3.0506549 0 Loop time of 14.3337 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05051891758 -3.05065488237 -3.05065488237 Force two-norm initial, final = 0.0261549 2.61611e-12 Force max component initial, final = 0.0248954 1.92976e-12 Final line search alpha, max atom move = 1 1.92976e-12 Iterations, force evaluations = 937 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.003 | 14.003 | 14.003 | 0.0 | 97.69 Neigh | 0.015991 | 0.015991 | 0.015991 | 0.0 | 0.11 Comm | 0.082599 | 0.082599 | 0.082599 | 0.0 | 0.58 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.01 Other | | 0.2308 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147106 ave 147106 max 147106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147106 Ave neighs/atom = 1268.16 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 : 1299608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299608 -3.0489336 -3.0489336 6.2919465 -2.1428513 2.1748741 18.843817 -3.0489336 0 1299700 -3.0490751 -3.0490751 0.19085616 -0.077697135 -0.042736771 0.6930024 -3.0490751 0 1299800 -3.0490763 -3.0490763 0.070731757 0.036301552 0.030483048 0.14541067 -3.0490763 0 1299900 -3.0490763 -3.0490763 0.020388713 0.020010846 0.019603967 0.021551326 -3.0490763 0 1299975 -3.0490763 -3.0490763 5.0760707e-05 0.00013741373 -9.9035719e-05 0.00011390411 -3.0490763 0 Loop time of 5.6298 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04893364737 -3.04907628216 -3.04907628216 Force two-norm initial, final = 0.0270742 3.57395e-07 Force max component initial, final = 0.0258163 1.88356e-07 Final line search alpha, max atom move = 0.5 9.41778e-08 Iterations, force evaluations = 367 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4938 | 5.4938 | 5.4938 | 0.0 | 97.58 Neigh | 0.012016 | 0.012016 | 0.012016 | 0.0 | 0.21 Comm | 0.033052 | 0.033052 | 0.033052 | 0.0 | 0.59 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Other | | 0.09052 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147118 ave 147118 max 147118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147118 Ave neighs/atom = 1268.26 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 : 1299975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299975 -3.0501118 -3.0501118 -3.8836725 -0.66865169 0.48596533 -11.468331 -3.0501118 0 1300000 -3.0501688 -3.0501688 -0.91966766 -1.8688679 0.025848107 -0.9159832 -3.0501688 0 1300100 -3.0501737 -3.0501737 -0.080698591 0.1945703 -0.014257901 -0.42240817 -3.0501737 0 1300200 -3.0501742 -3.0501742 0.03417052 0.046314769 0.021188987 0.035007805 -3.0501742 0 1300300 -3.0501742 -3.0501742 0.0016744553 -0.036737734 0.037847237 0.0039138627 -3.0501742 0 1300400 -3.0501742 -3.0501742 0.023483448 0.025457752 0.04491329 7.930241e-05 -3.0501742 0 1300500 -3.0501742 -3.0501742 -0.00027056598 -0.00022565177 3.6350885e-05 -0.00062239707 -3.0501742 0 1300600 -3.0501742 -3.0501742 -9.9280064e-06 -2.1375171e-05 -1.194467e-05 3.5358221e-06 -3.0501742 0 1300700 -3.0501742 -3.0501742 -1.7647088e-08 8.9050731e-08 -1.9134603e-07 4.9354034e-08 -3.0501742 0 1300705 -3.0501742 -3.0501742 -9.4409651e-09 6.8147898e-08 -6.9376507e-09 -8.9533143e-08 -3.0501742 0 Loop time of 11.1258 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05011183959 -3.05017424931 -3.05017424931 Force two-norm initial, final = 0.0163119 7.61727e-10 Force max component initial, final = 0.015718 1.84742e-10 Final line search alpha, max atom move = 0.5 9.23712e-11 Iterations, force evaluations = 730 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.878 | 10.878 | 10.878 | 0.0 | 97.77 Neigh | 0.003932 | 0.003932 | 0.003932 | 0.0 | 0.04 Comm | 0.063806 | 0.063806 | 0.063806 | 0.0 | 0.57 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.01 Other | | 0.1793 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147338 ave 147338 max 147338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147338 Ave neighs/atom = 1270.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300705 -3.0486091 -3.0486091 5.7672998 -2.2526606 2.3385047 17.216055 -3.0486091 0 1300800 -3.0487271 -3.0487271 0.67234845 0.66887721 1.5737133 -0.22554516 -3.0487271 0 1300900 -3.0487286 -3.0487286 0.095220935 0.10275188 -0.020790713 0.20370164 -3.0487286 0 1301000 -3.0487286 -3.0487286 -0.029447604 -0.056507236 -0.054923065 0.023087489 -3.0487286 0 1301100 -3.0487286 -3.0487286 -0.032715893 -0.073018286 -0.032349117 0.0072197225 -3.0487286 0 1301200 -3.0487286 -3.0487286 -0.001418502 -0.0024531482 -0.0027152452 0.00091288752 -3.0487286 0 1301300 -3.0487286 -3.0487286 -0.00040699921 -0.00060317441 -0.00053084054 -8.6982692e-05 -3.0487286 0 1301400 -3.0487286 -3.0487286 -0.00012626156 -0.00024030481 -0.00013453631 -3.943565e-06 -3.0487286 0 1301411 -3.0487286 -3.0487286 -7.7517107e-08 2.3722817e-07 -1.4484978e-07 -3.2492972e-07 -3.0487286 0 Loop time of 10.8031 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 = -3.04860908612 -3.04872863217 -3.04872863217 Force two-norm initial, final = 0.0248382 2.89391e-08 Force max component initial, final = 0.023589 7.10305e-09 Final line search alpha, max atom move = 0.5 3.55152e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.554 | 10.554 | 10.554 | 0.0 | 97.70 Neigh | 0.01202 | 0.01202 | 0.01202 | 0.0 | 0.11 Comm | 0.062173 | 0.062173 | 0.062173 | 0.0 | 0.58 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.01 Other | | 0.1737 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146990 ave 146990 max 146990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146990 Ave neighs/atom = 1267.16 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 : 1301411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301411 -3.0473486 -3.0473486 5.1375085 -2.016206 1.9888339 15.439897 -3.0473486 0 1301500 -3.0474433 -3.0474433 0.42056286 -0.20659306 1.0140913 0.45419034 -3.0474433 0 1301600 -3.0474446 -3.0474446 0.076310921 0.075425818 0.16023772 -0.006730774 -3.0474446 0 1301700 -3.0474447 -3.0474447 0.01526451 0.024758433 -0.0073576741 0.028392771 -3.0474447 0 1301800 -3.0474448 -3.0474448 -0.0013679052 -0.0030611256 -7.4716851e-05 -0.0009678731 -3.0474448 0 1301900 -3.0474448 -3.0474448 -0.0013445921 -0.0012176575 -0.00056779716 -0.0022483218 -3.0474448 0 1302000 -3.0474448 -3.0474448 -1.3423031e-05 8.7852947e-06 -7.9897708e-06 -4.1064616e-05 -3.0474448 0 1302100 -3.0474448 -3.0474448 -9.3338002e-06 1.1696351e-05 -2.0490026e-05 -1.9207726e-05 -3.0474448 0 1302117 -3.0474448 -3.0474448 -7.4858507e-09 -5.3623924e-08 7.6448401e-09 2.3521532e-08 -3.0474448 0 Loop time of 10.8241 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 = -3.04734862696 -3.04744476248 -3.04744476248 Force two-norm initial, final = 0.022253 6.83823e-09 Force max component initial, final = 0.0211631 1.48535e-09 Final line search alpha, max atom move = 0.5 7.42673e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.575 | 10.575 | 10.575 | 0.0 | 97.70 Neigh | 0.012058 | 0.012058 | 0.012058 | 0.0 | 0.11 Comm | 0.062532 | 0.062532 | 0.062532 | 0.0 | 0.58 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.01 Other | | 0.174 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146902 ave 146902 max 146902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146902 Ave neighs/atom = 1266.4 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 : 1302117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302117 -3.0463034 -3.0463034 4.2929943 -1.6845754 1.6045075 12.959051 -3.0463034 0 1302200 -3.0463716 -3.0463716 0.023448764 0.18387187 -0.02465711 -0.088868469 -3.0463716 0 1302300 -3.0463718 -3.0463718 -0.052112522 -0.13077134 -0.060586497 0.035020268 -3.0463718 0 1302400 -3.0463718 -3.0463718 -0.0088606964 -0.0044908306 0.0042287591 -0.026320018 -3.0463718 0 1302500 -3.0463718 -3.0463718 0.0012522728 0.00039460603 0.0021200893 0.001242123 -3.0463718 0 1302600 -3.0463718 -3.0463718 -0.00031094579 -0.0006003699 6.2372786e-05 -0.00039484024 -3.0463718 0 1302700 -3.0463718 -3.0463718 -1.7130042e-05 0.00014867194 -3.0230647e-05 -0.00016983142 -3.0463718 0 1302800 -3.0463718 -3.0463718 7.8714124e-06 2.2833774e-05 -7.8164051e-06 8.596868e-06 -3.0463718 0 1302821 -3.0463718 -3.0463718 -1.7411141e-07 4.4628667e-08 -5.8388039e-07 1.6917502e-08 -3.0463718 0 Loop time of 10.7632 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 = -3.04630337738 -3.04637181803 -3.04637181803 Force two-norm initial, final = 0.0186661 3.20231e-09 Force max component initial, final = 0.0177686 8.00784e-10 Final line search alpha, max atom move = 0.5 4.00392e-10 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.519 | 10.519 | 10.519 | 0.0 | 97.73 Neigh | 0.008064 | 0.008064 | 0.008064 | 0.0 | 0.07 Comm | 0.061872 | 0.061872 | 0.061872 | 0.0 | 0.57 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.01 Other | | 0.1735 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146850 ave 146850 max 146850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146850 Ave neighs/atom = 1265.95 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 : 1302821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302821 -3.0454901 -3.0454901 3.3300203 -1.3525601 1.2148057 10.127815 -3.0454901 0 1302900 -3.0455321 -3.0455321 0.11605033 -0.020958426 0.099659065 0.26945034 -3.0455321 0 1303000 -3.0455328 -3.0455328 -0.10693118 -0.098843948 -0.13942348 -0.082526114 -3.0455328 0 1303100 -3.0455328 -3.0455328 0.0018655809 0.0033056497 0.0061680503 -0.0038769575 -3.0455328 0 1303200 -3.0455328 -3.0455328 -0.00017672698 -0.00010728208 -0.00038785088 -3.5047987e-05 -3.0455328 0 1303241 -3.0455328 -3.0455328 0.00012579577 0.00033553002 2.5076128e-05 1.678115e-05 -3.0455328 0 Loop time of 6.42135 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04549006993 -3.04553283446 -3.04553283446 Force two-norm initial, final = 0.0145925 4.70471e-07 Force max component initial, final = 0.0138906 4.60314e-07 Final line search alpha, max atom move = 1 4.60314e-07 Iterations, force evaluations = 420 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2724 | 6.2724 | 6.2724 | 0.0 | 97.68 Neigh | 0.0079942 | 0.0079942 | 0.0079942 | 0.0 | 0.12 Comm | 0.037453 | 0.037453 | 0.037453 | 0.0 | 0.58 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.01 Other | | 0.103 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146922 ave 146922 max 146922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146922 Ave neighs/atom = 1266.57 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 : 1303241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303241 -3.044914 -3.044914 2.3620131 -0.9512777 0.84956664 7.1877503 -3.044914 0 1303300 -3.0449356 -3.0449356 0.081827316 0.31854518 0.18199375 -0.25505698 -3.0449356 0 1303400 -3.0449363 -3.0449363 0.068692473 0.064732206 0.054284184 0.08706103 -3.0449363 0 1303500 -3.0449363 -3.0449363 0.019386464 -0.040068857 0.0050736307 0.09315462 -3.0449363 0 1303600 -3.0449364 -3.0449364 -0.00044776483 0.00080539893 0.00044536373 -0.0025940571 -3.0449364 0 1303700 -3.0449364 -3.0449364 0.0014515871 0.0014999432 0.0011655678 0.0016892502 -3.0449364 0 1303800 -3.0449364 -3.0449364 0.00023486214 0.00016180088 0.00026279376 0.0002799918 -3.0449364 0 1303900 -3.0449364 -3.0449364 1.7925367e-06 1.8497815e-06 1.3372776e-06 2.1905511e-06 -3.0449364 0 1303941 -3.0449364 -3.0449364 3.1462433e-06 3.376768e-06 4.8647579e-06 1.197204e-06 -3.0449364 0 Loop time of 10.7185 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 = -3.04491402587 -3.04493636001 -3.04493636001 Force two-norm initial, final = 0.0103603 8.32405e-09 Force max component initial, final = 0.00986052 6.67473e-09 Final line search alpha, max atom move = 1 6.67473e-09 Iterations, force evaluations = 700 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 97.77 Neigh | 0.0041521 | 0.0041521 | 0.0041521 | 0.0 | 0.04 Comm | 0.061538 | 0.061538 | 0.061538 | 0.0 | 0.57 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.01 Other | | 0.1724 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146927 ave 146927 max 146927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146927 Ave neighs/atom = 1266.61 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 : 1303941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303941 -3.0445758 -3.0445758 1.391 -0.55563659 0.49754143 4.2310952 -3.0445758 0 1304000 -3.0445843 -3.0445843 0.032540843 -0.025561853 0.057306399 0.065877983 -3.0445843 0 1304100 -3.0445844 -3.0445844 0.0091798553 0.019001268 -0.0019664463 0.010504744 -3.0445844 0 1304200 -3.0445844 -3.0445844 0.0046170028 -0.00024040735 -0.0042162304 0.018307646 -3.0445844 0 1304300 -3.0445844 -3.0445844 -0.00029386547 -0.0011153126 -1.2062315e-05 0.00024577854 -3.0445844 0 1304400 -3.0445844 -3.0445844 -4.6157427e-05 -0.0003518112 -0.0005467167 0.00076005562 -3.0445844 0 1304500 -3.0445844 -3.0445844 4.5103367e-06 2.8120356e-05 -4.051076e-05 2.5921414e-05 -3.0445844 0 1304600 -3.0445844 -3.0445844 -8.7272685e-05 -0.00010287776 -3.5827001e-05 -0.0001231133 -3.0445844 0 1304639 -3.0445844 -3.0445844 -4.8673953e-06 5.9459578e-06 -3.0861705e-05 1.0313561e-05 -3.0445844 0 Loop time of 10.6655 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04457582545 -3.04458437109 -3.04458437109 Force two-norm initial, final = 0.00611493 5.75514e-08 Force max component initial, final = 0.0058054 4.23486e-08 Final line search alpha, max atom move = 1 4.23486e-08 Iterations, force evaluations = 698 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.432 | 10.432 | 10.432 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060947 | 0.060947 | 0.060947 | 0.0 | 0.57 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.01 Other | | 0.1714 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146909 ave 146909 max 146909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146909 Ave neighs/atom = 1266.46 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 : 1304639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304639 -3.0444752 -3.0444752 0.43719436 -0.15055173 0.1554135 1.3067213 -3.0444752 0 1304700 -3.0444769 -3.0444769 0.026100687 0.08633469 0.096216773 -0.1042494 -3.0444769 0 1304800 -3.044477 -3.044477 -0.022923195 -0.062837216 -0.047144731 0.041212363 -3.044477 0 1304900 -3.044477 -3.044477 0.0021586348 0.0055765249 0.0042736731 -0.0033742936 -3.044477 0 1304994 -3.044477 -3.044477 1.1828139e-07 9.3714239e-07 -3.6034316e-07 -2.2195505e-07 -3.044477 0 Loop time of 5.4365 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 = -3.04447517668 -3.04447700664 -3.04447700664 Force two-norm initial, final = 0.0019642 1.03204e-07 Force max component initial, final = 0.00179311 2.50316e-08 Final line search alpha, max atom move = 0.5 1.25158e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3178 | 5.3178 | 5.3178 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030979 | 0.030979 | 0.030979 | 0.0 | 0.57 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Other | | 0.08731 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146858 ave 146858 max 146858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146858 Ave neighs/atom = 1266.02 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 : 1304994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304994 -3.0446117 -3.0446117 -0.50662267 0.2287772 -0.17719298 -1.5714522 -3.0446117 0 1305000 -3.0446132 -3.0446132 0.060686277 -0.00085034544 -0.15258857 0.33549775 -3.0446132 0 1305100 -3.0446138 -3.0446138 -0.031311377 -0.080713013 -0.0026738978 -0.010547221 -3.0446138 0 1305200 -3.0446139 -3.0446139 0.023990444 -0.027287915 0.089788198 0.0094710481 -3.0446139 0 1305300 -3.0446139 -3.0446139 0.041557424 0.058773867 0.059900231 0.005998174 -3.0446139 0 1305400 -3.0446139 -3.0446139 1.6037787e-06 -9.7082639e-05 -0.00011549531 0.00021738929 -3.0446139 0 1305428 -3.0446139 -3.0446139 8.546844e-06 1.9059651e-05 2.1308161e-05 -1.472728e-05 -3.0446139 0 Loop time of 6.6269 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04461169712 -3.04461389155 -3.04461389155 Force two-norm initial, final = 0.00233437 4.97309e-08 Force max component initial, final = 0.00215644 2.92393e-08 Final line search alpha, max atom move = 1 2.92393e-08 Iterations, force evaluations = 434 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.482 | 6.482 | 6.482 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037939 | 0.037939 | 0.037939 | 0.0 | 0.57 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.01 Other | | 0.1063 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146837 ave 146837 max 146837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146837 Ave neighs/atom = 1265.84 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 : 1305428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305428 -3.0449858 -3.0449858 -1.4258443 0.58948271 -0.49971343 -4.3673021 -3.0449858 0 1305500 -3.0449947 -3.0449947 -0.065756432 -0.11539946 -0.090879284 0.0090094452 -3.0449947 0 1305600 -3.0449951 -3.0449951 -0.10275962 -0.034206472 -0.22303259 -0.051039785 -3.0449951 0 1305700 -3.0449953 -3.0449953 -0.029550239 -0.038945098 -0.069090123 0.019384504 -3.0449953 0 1305800 -3.0449953 -3.0449953 -0.049563102 -0.082292025 -0.031225631 -0.03517165 -3.0449953 0 1305900 -3.0449953 -3.0449953 -0.00043209462 -0.00059102259 3.4515426e-05 -0.0007397767 -3.0449953 0 1306000 -3.0449953 -3.0449953 4.6052113e-06 -3.0636598e-06 9.6742199e-07 1.5911872e-05 -3.0449953 0 1306100 -3.0449953 -3.0449953 1.6827715e-06 -1.0321479e-05 6.4582475e-07 1.4723969e-05 -3.0449953 0 1306200 -3.0449953 -3.0449953 -1.7026923e-07 -4.2152287e-07 2.2051434e-07 -3.0979915e-07 -3.0449953 0 1306300 -3.0449953 -3.0449953 -1.4029076e-07 -2.2086667e-07 1.4646311e-08 -2.1465191e-07 -3.0449953 0 1306400 -3.0449953 -3.0449953 -4.3718693e-09 -3.8562085e-09 -3.3676258e-09 -5.8917738e-09 -3.0449953 0 1306500 -3.0449953 -3.0449953 1.4940827e-10 -5.2622204e-11 9.1488694e-10 -4.1403993e-10 -3.0449953 0 1306526 -3.0449953 -3.0449953 1.4181963e-11 -4.3769532e-10 1.2043553e-10 3.5980567e-10 -3.0449953 0 Loop time of 16.8041 on 1 procs for 1098 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04498583782 -3.04499530843 -3.04499530843 Force two-norm initial, final = 0.00630613 9.28205e-13 Force max component initial, final = 0.00599285 6.00536e-13 Final line search alpha, max atom move = 1 6.00536e-13 Iterations, force evaluations = 1098 2191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.435 | 16.435 | 16.435 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095967 | 0.095967 | 0.095967 | 0.0 | 0.57 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.01 Other | | 0.2716 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146834 ave 146834 max 146834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146834 Ave neighs/atom = 1265.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306526 -3.0455981 -3.0455981 -2.3077952 0.93262538 -0.81167928 -7.0443316 -3.0455981 0 1306600 -3.0456209 -3.0456209 0.069407542 -0.016285486 0.03196322 0.19254489 -3.0456209 0 1306700 -3.0456214 -3.0456214 -0.061011584 -0.082987173 -0.047566393 -0.052481185 -3.0456214 0 1306800 -3.0456214 -3.0456214 -0.00087586886 0.0077235301 -0.00046675954 -0.0098843771 -3.0456214 0 1306900 -3.0456214 -3.0456214 0.00019187703 -0.00034929537 0.00094328765 -1.8361177e-05 -3.0456214 0 1307000 -3.0456214 -3.0456214 -4.9838924e-05 -0.00011686731 8.0128397e-05 -0.00011277786 -3.0456214 0 1307100 -3.0456214 -3.0456214 -0.00011220504 -0.00025111403 -0.00026985822 0.00018435713 -3.0456214 0 1307200 -3.0456214 -3.0456214 -3.1878206e-05 -6.378896e-05 6.1475993e-05 -9.3321651e-05 -3.0456214 0 1307236 -3.0456214 -3.0456214 2.6045194e-08 2.4338054e-07 -3.165186e-07 1.5127364e-07 -3.0456214 0 Loop time of 10.8148 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 = -3.04559814464 -3.04562138659 -3.04562138659 Force two-norm initial, final = 0.0101444 7.57832e-09 Force max component initial, final = 0.00966525 1.83785e-09 Final line search alpha, max atom move = 0.5 9.18923e-10 Iterations, force evaluations = 710 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.574 | 10.574 | 10.574 | 0.0 | 97.77 Neigh | 0.0040989 | 0.0040989 | 0.0040989 | 0.0 | 0.04 Comm | 0.061912 | 0.061912 | 0.061912 | 0.0 | 0.57 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.01 Other | | 0.1743 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146974 ave 146974 max 146974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146974 Ave neighs/atom = 1267.02 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307236 -3.0464466 -3.0464466 -3.1487517 1.2470904 -1.1374079 -9.5559376 -3.0464466 0 1307300 -3.0464873 -3.0464873 -0.62063638 -1.0996184 -0.46121686 -0.30107391 -3.0464873 0 1307400 -3.0464892 -3.0464892 0.012137346 0.13945749 -0.11141253 0.0083670842 -3.0464892 0 1307500 -3.0464893 -3.0464893 0.027161669 0.022644843 0.050935241 0.0079049235 -3.0464893 0 1307600 -3.0464893 -3.0464893 -0.0071780253 -0.0004779737 -0.00074247973 -0.020313622 -3.0464893 0 1307700 -3.0464893 -3.0464893 -0.015151663 -0.019221854 -0.024568622 -0.0016645141 -3.0464893 0 1307800 -3.0464893 -3.0464893 0.0018134358 -0.00071113277 0.0036718436 0.0024795965 -3.0464893 0 1307900 -3.0464893 -3.0464893 0.00017321418 0.00026891778 0.00018942853 6.1296235e-05 -3.0464893 0 1307942 -3.0464893 -3.0464893 2.2058802e-09 -4.3877383e-07 -1.6692035e-08 4.6208351e-07 -3.0464893 0 Loop time of 10.8052 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 = -3.04644662958 -3.04648933389 -3.04648933389 Force two-norm initial, final = 0.0137561 3.90298e-08 Force max component initial, final = 0.013109 8.72094e-09 Final line search alpha, max atom move = 0.5 4.36047e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.564 | 10.564 | 10.564 | 0.0 | 97.77 Neigh | 0.0040028 | 0.0040028 | 0.0040028 | 0.0 | 0.04 Comm | 0.061985 | 0.061985 | 0.061985 | 0.0 | 0.57 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.01 Other | | 0.1739 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147010 ave 147010 max 147010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147010 Ave neighs/atom = 1267.33 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 : 1307942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307942 -3.0475231 -3.0475231 -3.9036652 1.540887 -1.4402132 -11.81167 -3.0475231 0 1308000 -3.0475862 -3.0475862 -0.69027368 -0.56810942 -1.438546 -0.064165662 -3.0475862 0 1308100 -3.0475892 -3.0475892 0.034859265 0.014009757 0.1056376 -0.015069558 -3.0475892 0 1308200 -3.0475893 -3.0475893 -0.00089404032 -0.0031180627 -0.01450421 0.014940152 -3.0475893 0 1308300 -3.0475893 -3.0475893 -0.00017557627 -0.0011638116 0.00084609581 -0.00020901306 -3.0475893 0 1308400 -3.0475893 -3.0475893 -3.0810602e-05 -9.445823e-05 -4.917527e-05 5.1201694e-05 -3.0475893 0 1308500 -3.0475893 -3.0475893 3.3075156e-05 6.5863017e-05 -5.3234035e-06 3.8685854e-05 -3.0475893 0 1308600 -3.0475893 -3.0475893 -6.0196275e-06 -9.0448211e-06 -2.5391857e-06 -6.4748755e-06 -3.0475893 0 1308700 -3.0475893 -3.0475893 2.2783471e-07 1.1837535e-07 3.3115552e-07 2.3397324e-07 -3.0475893 0 1308800 -3.0475893 -3.0475893 9.5154528e-09 -1.1014625e-08 -1.3885063e-08 5.3446047e-08 -3.0475893 0 1308900 -3.0475893 -3.0475893 3.1561605e-08 4.3661697e-08 4.7869416e-08 3.1537021e-09 -3.0475893 0 1309000 -3.0475893 -3.0475893 -9.7165156e-09 3.8887792e-09 -2.0173937e-09 -3.1020932e-08 -3.0475893 0 1309063 -3.0475893 -3.0475893 -4.3085752e-09 -6.1886873e-09 9.8153802e-09 -1.6552418e-08 -3.0475893 0 Loop time of 17.1162 on 1 procs for 1121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04752313523 -3.04758927817 -3.04758927817 Force two-norm initial, final = 0.0170079 2.81824e-11 Force max component initial, final = 0.0161996 2.2702e-11 Final line search alpha, max atom move = 1 2.2702e-11 Iterations, force evaluations = 1121 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.737 | 16.737 | 16.737 | 0.0 | 97.79 Neigh | 0.0041308 | 0.0041308 | 0.0041308 | 0.0 | 0.02 Comm | 0.09768 | 0.09768 | 0.09768 | 0.0 | 0.57 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.01 Other | | 0.2758 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309063 -3.0488054 -3.0488054 -4.5636413 1.7666282 -1.7428981 -13.714654 -3.0488054 0 1309100 -3.048887 -3.048887 -1.3285499 -1.6074948 -1.8790791 -0.49907578 -3.048887 0 1309200 -3.0488943 -3.0488943 -0.016921381 -0.25431216 0.57975275 -0.37620473 -3.0488943 0 1309300 -3.0488957 -3.0488957 0.10813112 0.16822416 -0.0031880038 0.15935722 -3.0488957 0 1309400 -3.0488958 -3.0488958 -0.006888926 -0.07817316 0.062197533 -0.0046911506 -3.0488958 0 1309500 -3.0488959 -3.0488959 -0.0038904031 -0.0092489011 -0.0033048791 0.0008825709 -3.0488959 0 1309600 -3.0488959 -3.0488959 -0.00083643647 -0.00093653546 9.2110696e-05 -0.0016648846 -3.0488959 0 1309700 -3.0488959 -3.0488959 -1.7166515e-05 2.8897286e-06 -4.3005409e-05 -1.1383864e-05 -3.0488959 0 1309769 -3.0488959 -3.0488959 -1.2671852e-08 2.1030329e-08 -9.053044e-08 3.1484555e-08 -3.0488959 0 Loop time of 10.8384 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 = -3.04880542588 -3.04889588263 -3.04889588263 Force two-norm initial, final = 0.0197553 1.21589e-08 Force max component initial, final = 0.018804 2.53025e-09 Final line search alpha, max atom move = 0.5 1.26513e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.593 | 10.593 | 10.593 | 0.0 | 97.73 Neigh | 0.0081029 | 0.0081029 | 0.0081029 | 0.0 | 0.07 Comm | 0.062389 | 0.062389 | 0.062389 | 0.0 | 0.58 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.01 Other | | 0.1742 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147134 ave 147134 max 147134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147134 Ave neighs/atom = 1268.4 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 : 1309769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309769 -3.050246 -3.050246 -5.0285262 1.9286028 -2.0085256 -15.005656 -3.050246 0 1309800 -3.0503456 -3.0503456 1.5139278 2.139112 1.5541573 0.84851407 -3.0503456 0 1309900 -3.0503555 -3.0503555 -0.22731614 -0.27257193 0.056776612 -0.46615311 -3.0503555 0 1310000 -3.0503558 -3.0503558 0.0015746853 0.084054235 0.04919903 -0.12852921 -3.0503558 0 1310100 -3.0503558 -3.0503558 0.027818908 0.059254138 0.016005912 0.008196674 -3.0503558 0 1310200 -3.0503558 -3.0503558 0.030766893 0.040203011 0.015876877 0.03622079 -3.0503558 0 1310300 -3.0503558 -3.0503558 -3.6292165e-05 -2.6397477e-05 0.00028812823 -0.00037060724 -3.0503558 0 1310400 -3.0503558 -3.0503558 -1.5562317e-05 -1.7678934e-05 -1.5876352e-05 -1.3131664e-05 -3.0503558 0 1310490 -3.0503558 -3.0503558 -1.0530518e-07 1.432163e-07 -5.2024423e-07 6.1112386e-08 -3.0503558 0 Loop time of 11.0539 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 = -3.05024595421 -3.05035582774 -3.05035582774 Force two-norm initial, final = 0.0216329 1.92603e-09 Force max component initial, final = 0.0205671 7.12839e-10 Final line search alpha, max atom move = 0.5 3.56419e-10 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.805 | 10.805 | 10.805 | 0.0 | 97.74 Neigh | 0.0080421 | 0.0080421 | 0.0080421 | 0.0 | 0.07 Comm | 0.063512 | 0.063512 | 0.063512 | 0.0 | 0.57 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.01 Other | | 0.1768 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 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 : 1310490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310490 -3.0517534 -3.0517534 -5.1408182 2.0493425 -2.1939749 -15.277822 -3.0517534 0 1310500 -3.0518385 -3.0518385 -3.0113907 -10.79543 -2.1724349 3.9336927 -3.0518385 0 1310600 -3.0518663 -3.0518663 0.3703481 0.025553079 0.025243397 1.0602478 -3.0518663 0 1310700 -3.051869 -3.051869 0.057324967 0.056077863 -0.17327192 0.28916895 -3.051869 0 1310800 -3.0518691 -3.0518691 0.0074344033 -0.05660174 0.024701536 0.054203414 -3.0518691 0 1310900 -3.0518692 -3.0518692 0.0036586581 -0.0080198393 0.016219201 0.002776613 -3.0518692 0 1311000 -3.0518692 -3.0518692 0.010890111 0.00083347652 0.016462136 0.015374721 -3.0518692 0 1311100 -3.0518692 -3.0518692 2.2393933e-05 -9.2580228e-06 9.3086406e-05 -1.6646584e-05 -3.0518692 0 1311200 -3.0518692 -3.0518692 2.0307131e-05 -1.3427333e-06 1.4716159e-05 4.7547969e-05 -3.0518692 0 1311300 -3.0518692 -3.0518692 7.7135929e-08 5.1281781e-07 -6.7388171e-07 3.9247169e-07 -3.0518692 0 1311355 -3.0518692 -3.0518692 1.4139723e-07 2.4433771e-07 -4.8139488e-07 6.6124885e-07 -3.0518692 0 Loop time of 13.2438 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05175339291 -3.05186918444 -3.05186918444 Force two-norm initial, final = 0.0220728 1.21687e-09 Force max component initial, final = 0.0209324 9.0604e-10 Final line search alpha, max atom move = 1 9.0604e-10 Iterations, force evaluations = 865 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.946 | 12.946 | 12.946 | 0.0 | 97.75 Neigh | 0.0082169 | 0.0082169 | 0.0082169 | 0.0 | 0.06 Comm | 0.076096 | 0.076096 | 0.076096 | 0.0 | 0.57 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.00 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.01 Other | | 0.2123 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147239 ave 147239 max 147239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147239 Ave neighs/atom = 1269.3 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 : 1311355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311355 -3.0531726 -3.0531726 -4.719124 2.1037665 -2.2552624 -14.005876 -3.0531726 0 1311400 -3.0532677 -3.0532677 0.24078665 0.28494015 0.378871 0.058548799 -3.0532677 0 1311500 -3.0532715 -3.0532715 -0.23545125 -0.38677562 -0.16289328 -0.15668484 -3.0532715 0 1311600 -3.0532718 -3.0532718 0.16235622 0.17059388 0.16686057 0.14961421 -3.0532718 0 1311700 -3.0532719 -3.0532719 -0.043293426 -0.044425405 -0.075368328 -0.010086544 -3.0532719 0 1311800 -3.0532719 -3.0532719 0.0075419623 0.013691456 0.014758962 -0.0058245308 -3.0532719 0 1311900 -3.0532719 -3.0532719 0.00038335316 0.00030234373 -0.00015310593 0.0010008217 -3.0532719 0 1312000 -3.0532719 -3.0532719 3.832218e-06 2.0428904e-06 9.1308691e-06 3.2289458e-07 -3.0532719 0 1312061 -3.0532719 -3.0532719 1.9913155e-09 -5.4249577e-08 9.2506857e-08 -3.2283334e-08 -3.0532719 0 Loop time of 10.8419 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 = -3.05317256955 -3.05327191773 -3.05327191773 Force two-norm initial, final = 0.0203379 5.84168e-09 Force max component initial, final = 0.0191826 1.74777e-09 Final line search alpha, max atom move = 0.5 8.73887e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.597 | 10.597 | 10.597 | 0.0 | 97.74 Neigh | 0.0080979 | 0.0080979 | 0.0080979 | 0.0 | 0.07 Comm | 0.062277 | 0.062277 | 0.062277 | 0.0 | 0.57 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.01 Other | | 0.1738 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147142 ave 147142 max 147142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147142 Ave neighs/atom = 1268.47 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 : 1312061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312061 -3.0542759 -3.0542759 -3.6021618 1.9967119 -2.1254526 -10.677745 -3.0542759 0 1312100 -3.0543293 -3.0543293 0.22410098 1.0388676 0.16295936 -0.52952404 -3.0543293 0 1312200 -3.0543351 -3.0543351 -0.092274004 -0.27337142 -0.41273203 0.40928143 -3.0543351 0 1312300 -3.0543362 -3.0543362 0.0075614915 0.024553201 0.12661438 -0.1284831 -3.0543362 0 1312400 -3.0543364 -3.0543364 -0.023939515 -0.11736682 -0.016950178 0.062498458 -3.0543364 0 1312500 -3.0543365 -3.0543365 -0.0015623658 -0.0080830669 0.00062239041 0.0027735793 -3.0543365 0 1312600 -3.0543365 -3.0543365 -3.2696488e-05 -0.00010131834 -6.3569311e-05 6.6798186e-05 -3.0543365 0 1312700 -3.0543365 -3.0543365 -7.0195964e-06 -5.8209425e-06 -1.472143e-05 -5.1641628e-07 -3.0543365 0 1312800 -3.0543365 -3.0543365 3.2430709e-07 5.2679961e-07 -8.9933829e-07 1.3454599e-06 -3.0543365 0 1312900 -3.0543365 -3.0543365 -9.5394229e-08 -1.0446549e-07 -1.0922227e-07 -7.2494935e-08 -3.0543365 0 1313000 -3.0543365 -3.0543365 -3.7877803e-08 -5.8938557e-08 4.3506597e-08 -9.8201449e-08 -3.0543365 0 1313100 -3.0543365 -3.0543365 3.0585153e-10 5.8764809e-10 2.7978516e-10 5.0121329e-11 -3.0543365 0 1313124 -3.0543365 -3.0543365 -6.2943902e-11 -2.9385264e-10 -8.5223783e-11 1.9024472e-10 -3.0543365 0 Loop time of 16.2838 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 = -3.05427585963 -3.05433651053 -3.05433651053 Force two-norm initial, final = 0.0157129 5.73762e-13 Force max component initial, final = 0.0146195 4.02172e-13 Final line search alpha, max atom move = 1 4.02172e-13 Iterations, force evaluations = 1063 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.92 | 15.92 | 15.92 | 0.0 | 97.76 Neigh | 0.008039 | 0.008039 | 0.008039 | 0.0 | 0.05 Comm | 0.093511 | 0.093511 | 0.093511 | 0.0 | 0.57 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.01 Other | | 0.2612 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147138 ave 147138 max 147138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147138 Ave neighs/atom = 1268.43 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 : 1313124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313124 -3.0548002 -3.0548002 -1.6516433 1.7529386 -1.7440318 -4.9638366 -3.0548002 0 1313200 -3.0548198 -3.0548198 -0.32234832 -0.78001382 -0.092730918 -0.094300232 -3.0548198 0 1313300 -3.0548203 -3.0548203 -0.018234252 -0.057492822 -0.026560886 0.029350953 -3.0548203 0 1313400 -3.0548203 -3.0548203 -0.00010047885 -0.0012345136 -0.00014771893 0.0010807959 -3.0548203 0 1313480 -3.0548203 -3.0548203 -2.8909946e-06 -2.6272769e-06 -8.0210232e-07 -5.2436047e-06 -3.0548203 0 Loop time of 5.4561 on 1 procs for 356 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 = -3.05480017436 -3.05482029223 -3.05482029223 Force two-norm initial, final = 0.00796279 1.94073e-07 Force max component initial, final = 0.00679464 4.0367e-08 Final line search alpha, max atom move = 0.5 2.01835e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3324 | 5.3324 | 5.3324 | 0.0 | 97.73 Neigh | 0.0041051 | 0.0041051 | 0.0041051 | 0.0 | 0.08 Comm | 0.031547 | 0.031547 | 0.031547 | 0.0 | 0.58 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.00 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.01 Other | | 0.08755 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147238 ave 147238 max 147238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147238 Ave neighs/atom = 1269.29 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 : 1313480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313480 -3.054552 -3.054552 0.98868229 1.3555046 -1.0980508 2.7085931 -3.054552 0 1313500 -3.0545642 -3.0545642 -0.087186637 -0.11072576 -0.066673534 -0.084160611 -3.0545642 0 1313600 -3.0545651 -3.0545651 0.22238574 0.14747712 0.25721405 0.26246606 -3.0545651 0 1313700 -3.0545654 -3.0545654 -0.082453605 -0.0087042132 -0.10490388 -0.13375272 -3.0545654 0 1313800 -3.0545656 -3.0545656 0.054785509 0.043423736 0.041257207 0.079675583 -3.0545656 0 1313900 -3.0545656 -3.0545656 0.0060197941 0.0092806992 0.014738049 -0.005959366 -3.0545656 0 1314000 -3.0545656 -3.0545656 -0.0022426518 -0.00077130024 -0.0013389288 -0.0046177263 -3.0545656 0 1314100 -3.0545656 -3.0545656 -0.001199343 -0.002077669 -0.0020774195 0.00055705929 -3.0545656 0 1314200 -3.0545656 -3.0545656 9.3399904e-05 0.00055956982 0.00062444949 -0.0009038196 -3.0545656 0 1314300 -3.0545656 -3.0545656 -0.00018434039 -0.00021230739 -0.00016405924 -0.00017665454 -3.0545656 0 1314400 -3.0545656 -3.0545656 9.2086255e-05 3.2667134e-05 -3.2259291e-05 0.00027585092 -3.0545656 0 1314500 -3.0545656 -3.0545656 5.5590529e-07 2.2933562e-06 3.4368056e-08 -6.6000835e-07 -3.0545656 0 1314564 -3.0545656 -3.0545656 -7.6819845e-08 -3.110474e-08 -1.8316473e-07 -1.6190065e-08 -3.0545656 0 Loop time of 16.5853 on 1 procs for 1084 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05455197637 -3.05456557971 -3.05456557971 Force two-norm initial, final = 0.00487906 2.97422e-10 Force max component initial, final = 0.0037072 2.5072e-10 Final line search alpha, max atom move = 0.5 1.2536e-10 Iterations, force evaluations = 1084 2161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.222 | 16.222 | 16.222 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094514 | 0.094514 | 0.094514 | 0.0 | 0.57 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.01 Other | | 0.267 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147202 ave 147202 max 147202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147202 Ave neighs/atom = 1268.98 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 : 1314564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314564 -3.0535302 -3.0535302 3.7233472 0.77433836 -0.3373727 10.733076 -3.0535302 0 1314600 -3.0535855 -3.0535855 0.13662739 0.15924793 0.064599548 0.18603467 -3.0535855 0 1314700 -3.0535883 -3.0535883 -0.011403515 -0.13016134 -0.039389558 0.13534036 -3.0535883 0 1314800 -3.0535886 -3.0535886 -0.078952782 -0.22710121 -0.10832072 0.098563585 -3.0535886 0 1314900 -3.0535887 -3.0535887 -0.019149452 -0.035710299 -0.021198381 -0.00053967435 -3.0535887 0 1315000 -3.0535887 -3.0535887 2.615112e-05 0.0028132328 0.0029367596 -0.005671539 -3.0535887 0 1315100 -3.0535887 -3.0535887 -0.0013190256 0.00088511488 7.8563109e-05 -0.0049207548 -3.0535887 0 1315200 -3.0535887 -3.0535887 -2.4280734e-05 -9.4196833e-06 -1.6747272e-05 -4.6675247e-05 -3.0535887 0 1315270 -3.0535887 -3.0535887 -1.5486339e-10 -3.5661988e-08 4.13077e-08 -6.1103027e-09 -3.0535887 0 Loop time of 10.8373 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 = -3.05353024021 -3.05358868635 -3.05358868635 Force two-norm initial, final = 0.0153882 6.03922e-10 Force max component initial, final = 0.014691 1.44347e-10 Final line search alpha, max atom move = 0.5 7.21734e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.584 | 10.584 | 10.584 | 0.0 | 97.67 Neigh | 0.016149 | 0.016149 | 0.016149 | 0.0 | 0.15 Comm | 0.062312 | 0.062312 | 0.062312 | 0.0 | 0.57 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.01 Other | | 0.1735 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 1315270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315270 -3.0519424 -3.0519424 5.9381321 0.11580563 0.32931205 17.369279 -3.0519424 0 1315300 -3.0520649 -3.0520649 -0.13550202 -0.18875913 0.0039770967 -0.22172402 -3.0520649 0 1315400 -3.0520689 -3.0520689 -0.32541858 -0.40422752 -0.18106426 -0.39096395 -3.0520689 0 1315500 -3.0520703 -3.0520703 -0.1678088 -0.19685413 -0.0084676855 -0.29810459 -3.0520703 0 1315600 -3.0520712 -3.0520712 -0.093330484 -0.13976779 -0.14649199 0.0062683187 -3.0520712 0 1315700 -3.052072 -3.052072 -0.027525403 -0.04407163 -0.025333516 -0.013171064 -3.052072 0 1315800 -3.052072 -3.052072 -0.0053335019 0.0055336873 -0.0059587971 -0.015575396 -3.052072 0 1315900 -3.0520721 -3.0520721 -0.020215197 -0.013008032 -0.027108995 -0.020528562 -3.0520721 0 1316000 -3.0520721 -3.0520721 0.0074369756 0.010034317 0.0049396089 0.0073370009 -3.0520721 0 1316100 -3.0520721 -3.0520721 -0.00070050108 0.001691007 -0.0017439639 -0.0020485463 -3.0520721 0 1316200 -3.0520721 -3.0520721 -0.00049575404 -0.00086315565 -0.00021618382 -0.00040792265 -3.0520721 0 1316300 -3.0520721 -3.0520721 -1.4072156e-05 8.845413e-05 -0.00045055644 0.00031988584 -3.0520721 0 1316344 -3.0520721 -3.0520721 -2.1547881e-07 6.8651991e-08 -1.0168359e-06 3.0174752e-07 -3.0520721 0 Loop time of 16.4855 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 = -3.05194238963 -3.05207205899 -3.05207205899 Force two-norm initial, final = 0.0247052 6.15312e-08 Force max component initial, final = 0.0237797 1.51889e-08 Final line search alpha, max atom move = 0.5 7.59444e-09 Iterations, force evaluations = 1074 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.112 | 16.112 | 16.112 | 0.0 | 97.73 Neigh | 0.012224 | 0.012224 | 0.012224 | 0.0 | 0.07 Comm | 0.094641 | 0.094641 | 0.094641 | 0.0 | 0.57 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.01 Other | | 0.2653 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147062 ave 147062 max 147062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147062 Ave neighs/atom = 1267.78 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 : 1316344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316344 -3.0500813 -3.0500813 7.2316125 -0.53796011 0.79699399 21.435804 -3.0500813 0 1316400 -3.0502596 -3.0502596 0.14855543 0.41105856 0.62841096 -0.59380323 -3.0502596 0 1316500 -3.0502661 -3.0502661 0.076314198 0.33608445 -0.23149048 0.12434862 -3.0502661 0 1316600 -3.0502667 -3.0502667 0.04769958 0.0059589056 0.074579823 0.06256001 -3.0502667 0 1316700 -3.0502667 -3.0502667 -0.010872911 -0.0086469947 -0.013357901 -0.010613838 -3.0502667 0 1316800 -3.0502667 -3.0502667 -0.02243873 0.004926153 -0.063157172 -0.0090851707 -3.0502667 0 1316900 -3.0502668 -3.0502668 -0.0052126121 -0.00063058463 -0.010694506 -0.004312746 -3.0502668 0 1317000 -3.0502668 -3.0502668 -0.00058910528 -0.00081822539 -0.0014088116 0.00045972115 -3.0502668 0 1317100 -3.0502668 -3.0502668 -0.00020569554 2.8385924e-05 0.0008643436 -0.0015098162 -3.0502668 0 1317200 -3.0502668 -3.0502668 -3.6946965e-05 -4.5023585e-06 -5.190033e-05 -5.4438207e-05 -3.0502668 0 1317300 -3.0502668 -3.0502668 -1.2948865e-05 8.6102521e-05 -8.9007089e-05 -3.5942027e-05 -3.0502668 0 1317400 -3.0502668 -3.0502668 -8.8020779e-10 6.6276375e-09 -2.6374962e-09 -6.6307647e-09 -3.0502668 0 1317401 -3.0502668 -3.0502668 -8.8020779e-10 6.6276375e-09 -2.6374962e-09 -6.6307647e-09 -3.0502668 0 Loop time of 16.2091 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 = -3.05008133203 -3.05026675555 -3.05026675555 Force two-norm initial, final = 0.0304696 1.40345e-09 Force max component initial, final = 0.0293574 2.87441e-10 Final line search alpha, max atom move = 0.5 1.43721e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.838 | 15.838 | 15.838 | 0.0 | 97.71 Neigh | 0.016465 | 0.016465 | 0.016465 | 0.0 | 0.10 Comm | 0.09306 | 0.09306 | 0.09306 | 0.0 | 0.57 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.01 Other | | 0.2601 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147034 ave 147034 max 147034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147034 Ave neighs/atom = 1267.53 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 : 1317401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317401 -3.0481915 -3.0481915 7.6046958 -1.0399235 1.0310348 22.822976 -3.0481915 0 1317500 -3.048395 -3.048395 0.49274285 0.69778626 0.34293641 0.43750588 -3.048395 0 1317600 -3.0483957 -3.0483957 -0.021164621 -0.048670441 0.0091216372 -0.023945059 -3.0483957 0 1317700 -3.0483957 -3.0483957 -0.015996653 -0.059336128 0.013915371 -0.0025692028 -3.0483957 0 1317800 -3.0483958 -3.0483958 0.0028266421 0.001900627 0.0040148819 0.0025644173 -3.0483958 0 1317900 -3.0483958 -3.0483958 0.00039949953 -0.0004901815 0.0011915129 0.00049716722 -3.0483958 0 1317921 -3.0483958 -3.0483958 3.2632964e-06 -4.3983918e-06 9.260816e-06 4.9274649e-06 -3.0483958 0 Loop time of 7.98224 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04819146965 -3.0483957668 -3.0483957668 Force two-norm initial, final = 0.0324573 2.17064e-08 Force max component initial, final = 0.031271 1.2694e-08 Final line search alpha, max atom move = 0.5 6.34699e-09 Iterations, force evaluations = 520 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7938 | 7.7938 | 7.7938 | 0.0 | 97.64 Neigh | 0.013542 | 0.013542 | 0.013542 | 0.0 | 0.17 Comm | 0.04625 | 0.04625 | 0.04625 | 0.0 | 0.58 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.01 Other | | 0.128 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146990 ave 146990 max 146990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146990 Ave neighs/atom = 1267.16 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 : 1317921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317921 -3.0464221 -3.0464221 7.3161292 -1.3611951 1.0828691 22.226714 -3.0464221 0 1318000 -3.0466106 -3.0466106 -0.19168028 -0.43484836 0.89154463 -1.0317371 -3.0466106 0 1318100 -3.046613 -3.046613 -0.12806172 -0.1608583 -0.11742051 -0.10590634 -3.046613 0 1318200 -3.0466131 -3.0466131 0.018772154 0.015450449 -0.0026585948 0.043524606 -3.0466131 0 1318300 -3.0466131 -3.0466131 -0.017379433 -0.021647885 -0.025524945 -0.0049654707 -3.0466131 0 1318400 -3.0466131 -3.0466131 0.0080999004 -0.014283576 0.024454262 0.014129015 -3.0466131 0 1318500 -3.0466131 -3.0466131 -0.0054142049 -0.014883465 0.0074964615 -0.0088556109 -3.0466131 0 1318600 -3.0466131 -3.0466131 0.00012910433 0.0023603276 0.0010381711 -0.0030111857 -3.0466131 0 1318636 -3.0466131 -3.0466131 4.6192864e-06 3.9473921e-05 -3.2305626e-05 6.689564e-06 -3.0466131 0 Loop time of 10.9472 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 = -3.0464221468 -3.04661310862 -3.04661310862 Force two-norm initial, final = 0.0316268 1.53054e-07 Force max component initial, final = 0.0304685 5.4142e-08 Final line search alpha, max atom move = 0.5 2.7071e-08 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.695 | 10.695 | 10.695 | 0.0 | 97.70 Neigh | 0.012099 | 0.012099 | 0.012099 | 0.0 | 0.11 Comm | 0.063231 | 0.063231 | 0.063231 | 0.0 | 0.58 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.01 Other | | 0.1758 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146914 ave 146914 max 146914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146914 Ave neighs/atom = 1266.5 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 : 1318636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318636 -3.0448484 -3.0448484 6.6214523 -1.4973151 1.0208134 20.340858 -3.0448484 0 1318700 -3.0450035 -3.0450035 -0.14243574 -0.97986848 -0.011064792 0.56362606 -3.0450035 0 1318800 -3.0450075 -3.0450075 -0.081245341 -0.12988225 -0.11271731 -0.0011364662 -3.0450075 0 1318900 -3.0450077 -3.0450077 0.047701193 0.13484466 -0.028290627 0.036549551 -3.0450077 0 1319000 -3.0450078 -3.0450078 -0.051200567 -0.073658345 -0.067078672 -0.012864684 -3.0450078 0 1319100 -3.0450078 -3.0450078 0.002917792 0.0017563996 0.0011339498 0.0058630265 -3.0450078 0 1319200 -3.0450078 -3.0450078 -0.00012733254 -0.00010450427 -7.1814309e-05 -0.00020567905 -3.0450078 0 1319300 -3.0450078 -3.0450078 3.1659084e-05 1.5046011e-06 -1.2972528e-05 0.00010644518 -3.0450078 0 1319352 -3.0450078 -3.0450078 -5.9688703e-09 8.2014415e-07 -7.2335569e-07 -1.1469507e-07 -3.0450078 0 Loop time of 10.9742 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 = -3.04484837774 -3.04500779619 -3.04500779619 Force two-norm initial, final = 0.0289598 7.73788e-09 Force max component initial, final = 0.0278965 1.64589e-09 Final line search alpha, max atom move = 0.5 8.22944e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.721 | 10.721 | 10.721 | 0.0 | 97.69 Neigh | 0.012135 | 0.012135 | 0.012135 | 0.0 | 0.11 Comm | 0.063354 | 0.063354 | 0.063354 | 0.0 | 0.58 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.01 Other | | 0.1766 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146854 ave 146854 max 146854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146854 Ave neighs/atom = 1265.98 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 : 1319352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319352 -3.0435016 -3.0435016 5.7210541 -1.4693524 0.90220418 17.73031 -3.0435016 0 1319400 -3.0436199 -3.0436199 1.2215267 0.076700921 2.0155051 1.572374 -3.0436199 0 1319500 -3.0436233 -3.0436233 -0.14767123 0.0062046418 -0.25977157 -0.18944675 -3.0436233 0 1319600 -3.0436234 -3.0436234 -0.013378437 -0.032914664 0.049228899 -0.056449546 -3.0436234 0 1319700 -3.0436234 -3.0436234 0.0058954243 0.0053518622 0.0074344883 0.0048999224 -3.0436234 0 1319800 -3.0436234 -3.0436234 0.00066352045 0.00046918456 -0.0016028638 0.0031242406 -3.0436234 0 1319900 -3.0436234 -3.0436234 0.0001312181 -9.3727519e-05 -0.0004056547 0.00089303651 -3.0436234 0 1320000 -3.0436234 -3.0436234 0.00021834554 0.00028371057 4.2060738e-05 0.0003292653 -3.0436234 0 1320058 -3.0436234 -3.0436234 1.9815811e-08 -6.0266423e-08 2.0488354e-07 -8.5169685e-08 -3.0436234 0 Loop time of 10.4375 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 = -3.04350162309 -3.04362341563 -3.04362341563 Force two-norm initial, final = 0.0252568 8.61176e-09 Force max component initial, final = 0.024327 1.74412e-09 Final line search alpha, max atom move = 0.5 8.7206e-10 Iterations, force evaluations = 706 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.197 | 10.197 | 10.197 | 0.0 | 97.69 Neigh | 0.012077 | 0.012077 | 0.012077 | 0.0 | 0.12 Comm | 0.060139 | 0.060139 | 0.060139 | 0.0 | 0.58 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.01 Other | | 0.1677 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146678 ave 146678 max 146678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146678 Ave neighs/atom = 1264.47 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 : 1320058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320058 -3.0423912 -3.0423912 4.7272347 -1.3503465 0.76183654 14.770214 -3.0423912 0 1320100 -3.0424747 -3.0424747 -0.16325171 -0.1904929 -0.11132545 -0.18793678 -3.0424747 0 1320200 -3.0424761 -3.0424761 0.028616638 0.17713663 0.0054579649 -0.096744682 -3.0424761 0 1320300 -3.0424765 -3.0424765 0.20597134 0.26359877 0.20643658 0.14787868 -3.0424765 0 1320400 -3.0424767 -3.0424767 -0.046958463 -0.059208786 -0.084213657 0.0025470522 -3.0424767 0 1320500 -3.0424768 -3.0424768 0.079895405 0.074826709 0.045617875 0.11924163 -3.0424768 0 1320600 -3.0424768 -3.0424768 -0.00012808993 0.004432326 -0.0034027765 -0.0014138193 -3.0424768 0 1320700 -3.0424768 -3.0424768 -0.00060828758 0.00072320064 -0.0022000436 -0.00034801979 -3.0424768 0 1320800 -3.0424768 -3.0424768 0.00040554846 9.319151e-05 -0.00014479446 0.0012682483 -3.0424768 0 1320900 -3.0424768 -3.0424768 -5.9856058e-05 1.2824977e-05 4.5886305e-05 -0.00023827946 -3.0424768 0 1321000 -3.0424768 -3.0424768 2.9528304e-05 -2.5569e-06 -1.8897369e-05 0.00011003918 -3.0424768 0 1321100 -3.0424768 -3.0424768 -1.999037e-06 2.7570489e-06 3.8276008e-06 -1.2581761e-05 -3.0424768 0 1321200 -3.0424768 -3.0424768 1.7660998e-07 7.9916539e-07 -3.0593444e-07 3.6598989e-08 -3.0424768 0 1321300 -3.0424768 -3.0424768 9.8166938e-08 -1.9423672e-07 4.6934014e-07 1.939739e-08 -3.0424768 0 1321400 -3.0424768 -3.0424768 8.3863271e-08 1.1595437e-07 4.6829336e-08 8.8806104e-08 -3.0424768 0 1321466 -3.0424768 -3.0424768 1.9155419e-10 9.2324897e-10 7.7694816e-09 -8.118068e-09 -3.0424768 0 Loop time of 21.5019 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 = -3.04239120708 -3.04247684047 -3.04247684047 Force two-norm initial, final = 0.0210549 1.03411e-10 Force max component initial, final = 0.0202736 2.57073e-11 Final line search alpha, max atom move = 0.5 1.28537e-11 Iterations, force evaluations = 1408 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.018 | 21.018 | 21.018 | 0.0 | 97.75 Neigh | 0.012242 | 0.012242 | 0.012242 | 0.0 | 0.06 Comm | 0.12334 | 0.12334 | 0.12334 | 0.0 | 0.57 Output | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.00 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.01 Other | | 0.347 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146606 ave 146606 max 146606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146606 Ave neighs/atom = 1263.84 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 : 1321466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321466 -3.0415163 -3.0415163 3.7133106 -1.1474471 0.59256503 11.694814 -3.0415163 0 1321500 -3.0415673 -3.0415673 0.82079058 -0.56600388 -0.38745171 3.4158273 -3.0415673 0 1321600 -3.0415709 -3.0415709 0.0029827478 -0.00079432159 -0.0031733561 0.012915921 -3.0415709 0 1321700 -3.041571 -3.041571 -0.0018351978 -0.0004519886 -0.00085711308 -0.0041964918 -3.041571 0 1321800 -3.041571 -3.041571 0.00069971637 0.00042146306 0.000614513 0.001063173 -3.041571 0 1321821 -3.041571 -3.041571 -1.6599558e-07 1.210764e-05 -1.3293664e-05 6.8803661e-07 -3.041571 0 Loop time of 5.42139 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 = -3.04151626272 -3.04157098571 -3.04157098571 Force two-norm initial, final = 0.016682 1.35473e-07 Force max component initial, final = 0.0160577 3.06792e-08 Final line search alpha, max atom move = 0.5 1.53396e-08 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.294 | 5.294 | 5.294 | 0.0 | 97.65 Neigh | 0.0080822 | 0.0080822 | 0.0080822 | 0.0 | 0.15 Comm | 0.031474 | 0.031474 | 0.031474 | 0.0 | 0.58 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Other | | 0.08736 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146530 ave 146530 max 146530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146530 Ave neighs/atom = 1263.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321821 -3.0408716 -3.0408716 2.725357 -0.87630417 0.42986412 8.6225109 -3.0408716 0 1321900 -3.0409019 -3.0409019 0.0027219496 0.76837023 -0.17643752 -0.58376686 -3.0409019 0 1322000 -3.0409022 -3.0409022 -0.014856612 -0.022254601 -0.0095065345 -0.012808702 -3.0409022 0 1322100 -3.0409023 -3.0409023 0.0026245748 0.0031229851 -0.0041265756 0.008877315 -3.0409023 0 1322183 -3.0409023 -3.0409023 7.2968707e-06 1.6374271e-05 -8.3273591e-06 1.38437e-05 -3.0409023 0 Loop time of 5.5339 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 = -3.04087162186 -3.04090227081 -3.04090227081 Force two-norm initial, final = 0.0123082 2.3134e-07 Force max component initial, final = 0.0118425 5.01505e-08 Final line search alpha, max atom move = 0.5 2.50753e-08 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.404 | 5.404 | 5.404 | 0.0 | 97.65 Neigh | 0.0080628 | 0.0080628 | 0.0080628 | 0.0 | 0.15 Comm | 0.031996 | 0.031996 | 0.031996 | 0.0 | 0.58 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Other | | 0.08946 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146521 ave 146521 max 146521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146521 Ave neighs/atom = 1263.11 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 : 1322183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322183 -3.0404518 -3.0404518 1.7804266 -0.57405588 0.29024588 5.6250899 -3.0404518 0 1322200 -3.0404643 -3.0404643 0.049649392 0.23791731 -0.083765989 -0.0052031454 -3.0404643 0 1322300 -3.0404656 -3.0404656 -0.0090104534 -0.0052461904 -0.0053802661 -0.016404904 -3.0404656 0 1322400 -3.0404656 -3.0404656 -0.012013129 -0.0047040202 -0.0075311294 -0.023804238 -3.0404656 0 1322500 -3.0404656 -3.0404656 -0.00012959405 6.041799e-05 -6.5948348e-05 -0.0003832518 -3.0404656 0 1322600 -3.0404656 -3.0404656 -0.0001908925 -2.6391188e-05 -0.00022953677 -0.00031674956 -3.0404656 0 1322700 -3.0404656 -3.0404656 5.0656276e-05 8.5670342e-05 3.3237964e-05 3.3060523e-05 -3.0404656 0 1322755 -3.0404656 -3.0404656 -4.3200355e-06 7.9011403e-06 -7.2272443e-06 -1.3634003e-05 -3.0404656 0 Loop time of 8.72781 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 = -3.04045181813 -3.04046560698 -3.04046560698 Force two-norm initial, final = 0.00804012 2.60284e-08 Force max component initial, final = 0.0077273 1.87293e-08 Final line search alpha, max atom move = 1 1.87293e-08 Iterations, force evaluations = 572 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5323 | 8.5323 | 8.5323 | 0.0 | 97.76 Neigh | 0.0040448 | 0.0040448 | 0.0040448 | 0.0 | 0.05 Comm | 0.050087 | 0.050087 | 0.050087 | 0.0 | 0.57 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.01 Other | | 0.1407 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146493 ave 146493 max 146493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146493 Ave neighs/atom = 1262.87 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322755 -3.0402529 -3.0402529 0.8467687 -0.27288606 0.13301069 2.6801815 -3.0402529 0 1322800 -3.0402565 -3.0402565 0.053231963 0.19170283 0.18941815 -0.22142509 -3.0402565 0 1322900 -3.0402568 -3.0402568 0.028608334 0.0176193 0.017717356 0.050488346 -3.0402568 0 1323000 -3.0402568 -3.0402568 -0.014703431 -0.02284979 -0.022024859 0.00076435563 -3.0402568 0 1323100 -3.0402568 -3.0402568 -0.000345102 0.00015750358 0.00011724082 -0.0013100504 -3.0402568 0 1323114 -3.0402568 -3.0402568 -1.5785877e-07 1.828415e-06 -7.8613994e-07 -1.5158513e-06 -3.0402568 0 Loop time of 5.45541 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 = -3.04025285459 -3.04025684852 -3.04025684852 Force two-norm initial, final = 0.00386164 1.73887e-07 Force max component initial, final = 0.00368232 4.53883e-08 Final line search alpha, max atom move = 0.5 2.26941e-08 Iterations, force evaluations = 359 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3355 | 5.3355 | 5.3355 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031357 | 0.031357 | 0.031357 | 0.0 | 0.57 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Other | | 0.08811 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146618 ave 146618 max 146618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146618 Ave neighs/atom = 1263.95 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 : 1323114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323114 -3.0402724 -3.0402724 -0.063199508 0.028991312 -0.016749053 -0.20184078 -3.0402724 0 1323200 -3.0402734 -3.0402734 -0.045655304 -0.091464712 -0.066897409 0.02139621 -3.0402734 0 1323300 -3.0402735 -3.0402735 -0.018390589 0.022601988 0.013114483 -0.090888239 -3.0402735 0 1323400 -3.0402735 -3.0402735 0.0015584277 0.0016424086 0.0014643418 0.0015685327 -3.0402735 0 1323500 -3.0402735 -3.0402735 0.0008926175 0.00089012289 0.0011130426 0.00067468703 -3.0402735 0 1323600 -3.0402735 -3.0402735 1.9341539e-05 -2.4057227e-05 -3.4335019e-05 0.00011641686 -3.0402735 0 1323700 -3.0402735 -3.0402735 -1.439947e-05 -1.3551326e-05 -1.5521427e-05 -1.4125657e-05 -3.0402735 0 1323800 -3.0402735 -3.0402735 -6.3094305e-07 2.5183199e-06 4.8858112e-06 -9.2969602e-06 -3.0402735 0 1323818 -3.0402735 -3.0402735 -1.040577e-06 -2.0049076e-06 -2.1662419e-06 1.0494184e-06 -3.0402735 0 Loop time of 10.7325 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 = -3.04027238878 -3.04027347609 -3.04027347609 Force two-norm initial, final = 0.000622636 4.8625e-09 Force max component initial, final = 0.000277329 2.9764e-09 Final line search alpha, max atom move = 0.5 1.4882e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.496 | 10.496 | 10.496 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061573 | 0.061573 | 0.061573 | 0.0 | 0.57 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.01 Other | | 0.1735 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146589 ave 146589 max 146589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146589 Ave neighs/atom = 1263.7 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 : 1323818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323818 -3.040511 -3.040511 -0.94135415 0.31929985 -0.15233555 -2.9910268 -3.040511 0 1323900 -3.0405158 -3.0405158 -0.0011480972 -0.0052838263 0.014593685 -0.01275415 -3.0405158 0 1324000 -3.0405159 -3.0405159 0.0092928018 0.020671322 0.0030037991 0.0042032846 -3.0405159 0 1324100 -3.0405159 -3.0405159 0.00013627837 -9.359339e-06 0.00050817158 -8.9977145e-05 -3.0405159 0 1324193 -3.0405159 -3.0405159 -2.8861388e-05 -0.00010409305 6.3459183e-05 -4.5950298e-05 -3.0405159 0 Loop time of 5.67894 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 = -3.040511026 -3.04051587284 -3.04051587284 Force two-norm initial, final = 0.00429856 2.19604e-07 Force max component initial, final = 0.00410964 1.43011e-07 Final line search alpha, max atom move = 0.5 7.15055e-08 Iterations, force evaluations = 375 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5545 | 5.5545 | 5.5545 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03262 | 0.03262 | 0.03262 | 0.0 | 0.57 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.01 Other | | 0.09133 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146609 ave 146609 max 146609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146609 Ave neighs/atom = 1263.87 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 : 1324193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324193 -3.0409713 -3.0409713 -1.8007152 0.59584108 -0.28730192 -5.7106847 -3.0409713 0 1324200 -3.0409815 -3.0409815 0.35381553 0.58389578 0.068761231 0.40878959 -3.0409815 0 1324300 -3.0409864 -3.0409864 -0.023509921 -0.014780232 -0.015045941 -0.04070359 -3.0409864 0 1324400 -3.0409864 -3.0409864 0.016783971 0.0055226306 0.010460201 0.034369082 -3.0409864 0 1324500 -3.0409864 -3.0409864 7.316525e-06 4.4255609e-05 5.5398224e-05 -7.7704258e-05 -3.0409864 0 1324600 -3.0409864 -3.0409864 1.8186102e-06 -2.5561088e-06 -2.1416214e-05 2.9428154e-05 -3.0409864 0 1324700 -3.0409864 -3.0409864 -2.071231e-06 -2.0980524e-06 -2.2588063e-06 -1.8568342e-06 -3.0409864 0 1324800 -3.0409864 -3.0409864 -8.3218692e-10 7.1545498e-07 -3.6039896e-08 -6.8191164e-07 -3.0409864 0 1324818 -3.0409864 -3.0409864 8.3384598e-09 3.2151622e-08 -1.8339095e-09 -5.3023335e-09 -3.0409864 0 Loop time of 9.53664 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04097127072 -3.04098640979 -3.04098640979 Force two-norm initial, final = 0.0081582 5.93984e-11 Force max component initial, final = 0.00784583 4.41656e-11 Final line search alpha, max atom move = 1 4.41656e-11 Iterations, force evaluations = 625 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3227 | 9.3227 | 9.3227 | 0.0 | 97.76 Neigh | 0.0041559 | 0.0041559 | 0.0041559 | 0.0 | 0.04 Comm | 0.054512 | 0.054512 | 0.054512 | 0.0 | 0.57 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.01 Other | | 0.1545 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146632 ave 146632 max 146632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146632 Ave neighs/atom = 1264.07 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324818 -3.0416578 -3.0416578 -2.6441486 0.82910961 -0.42717836 -8.334377 -3.0416578 0 1324900 -3.0416888 -3.0416888 0.041001172 -0.085747003 0.16417463 0.044575886 -3.0416888 0 1325000 -3.0416895 -3.0416895 0.046993467 0.044492863 0.045409493 0.051078046 -3.0416895 0 1325100 -3.0416896 -3.0416896 0.01306328 0.044188927 -0.0086843277 0.0036852408 -3.0416896 0 1325200 -3.0416896 -3.0416896 -0.026424256 -0.020047454 -0.016268701 -0.042956614 -3.0416896 0 1325300 -3.0416896 -3.0416896 -0.00067399478 -7.7724544e-06 -0.00017372412 -0.0018404878 -3.0416896 0 1325400 -3.0416896 -3.0416896 7.3646853e-06 1.3680456e-05 1.4318156e-05 -5.9045569e-06 -3.0416896 0 1325500 -3.0416896 -3.0416896 3.4753221e-06 4.4079262e-06 4.8729783e-06 1.1450618e-06 -3.0416896 0 1325527 -3.0416896 -3.0416896 -1.260131e-07 -7.7547296e-08 -1.5310222e-07 -1.4738978e-07 -3.0416896 0 Loop time of 10.8329 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 = -3.04165778799 -3.04168958404 -3.04168958404 Force two-norm initial, final = 0.0118905 9.0308e-10 Force max component initial, final = 0.0114488 2.10273e-10 Final line search alpha, max atom move = 0.5 1.05137e-10 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.59 | 10.59 | 10.59 | 0.0 | 97.76 Neigh | 0.004055 | 0.004055 | 0.004055 | 0.0 | 0.04 Comm | 0.062323 | 0.062323 | 0.062323 | 0.0 | 0.58 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.01 Other | | 0.1752 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146816 ave 146816 max 146816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146816 Ave neighs/atom = 1265.66 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325527 -3.0425761 -3.0425761 -3.4692035 1.0341862 -0.55853565 -10.883261 -3.0425761 0 1325600 -3.0426294 -3.0426294 0.01763943 -0.3078433 -0.40661915 0.76738074 -3.0426294 0 1325700 -3.0426305 -3.0426305 0.0024761073 -0.077134957 -0.0292791 0.11384238 -3.0426305 0 1325800 -3.0426306 -3.0426306 -0.023020076 -0.064291311 -0.014803885 0.010034968 -3.0426306 0 1325900 -3.0426306 -3.0426306 -0.00074662692 -0.00082990687 -0.0007424231 -0.0006675508 -3.0426306 0 1326000 -3.0426306 -3.0426306 9.7499946e-06 4.5647431e-05 5.5965248e-05 -7.2362695e-05 -3.0426306 0 1326078 -3.0426306 -3.0426306 3.5777278e-06 1.9975439e-06 2.1182576e-06 6.617382e-06 -3.0426306 0 Loop time of 8.42436 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 = -3.04257605659 -3.04263058903 -3.04263058903 Force two-norm initial, final = 0.0155158 1.31258e-08 Force max component initial, final = 0.014947 9.08827e-09 Final line search alpha, max atom move = 1 9.08827e-09 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2354 | 8.2354 | 8.2354 | 0.0 | 97.76 Neigh | 0.004081 | 0.004081 | 0.004081 | 0.0 | 0.05 Comm | 0.048234 | 0.048234 | 0.048234 | 0.0 | 0.57 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.01 Other | | 0.136 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146898 ave 146898 max 146898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146898 Ave neighs/atom = 1266.36 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326078 -3.0437297 -3.0437297 -4.2821729 1.1618665 -0.6830627 -13.325323 -3.0437297 0 1326100 -3.043805 -3.043805 -0.50585974 -1.6799147 -0.67407112 0.83640666 -3.043805 0 1326200 -3.0438116 -3.0438116 0.13799286 0.35038966 0.1721952 -0.10860628 -3.0438116 0 1326300 -3.0438123 -3.0438123 -0.043056722 -0.12518618 -0.05655559 0.052571607 -3.0438123 0 1326400 -3.0438123 -3.0438123 0.0062769103 0.05818642 0.01093511 -0.0502908 -3.0438123 0 1326500 -3.0438124 -3.0438124 -0.02579079 -0.051444908 -0.0032652555 -0.022662208 -3.0438124 0 1326573 -3.0438124 -3.0438124 -1.3551798e-05 5.0202977e-05 -5.2915998e-05 -3.7942372e-05 -3.0438124 0 Loop time of 7.5557 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04372968543 -3.0438123563 -3.0438123563 Force two-norm initial, final = 0.0189814 1.27499e-07 Force max component initial, final = 0.0182957 7.26313e-08 Final line search alpha, max atom move = 0.5 3.63156e-08 Iterations, force evaluations = 495 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3863 | 7.3863 | 7.3863 | 0.0 | 97.76 Neigh | 0.00404 | 0.00404 | 0.00404 | 0.0 | 0.05 Comm | 0.043431 | 0.043431 | 0.043431 | 0.0 | 0.57 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.01 Other | | 0.1213 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146954 ave 146954 max 146954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146954 Ave neighs/atom = 1266.84 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 : 1326573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326573 -3.0451163 -3.0451163 -5.0149374 1.2457525 -0.77951652 -15.511048 -3.0451163 0 1326600 -3.0452154 -3.0452154 -2.2543069 -2.9753805 -3.3436535 -0.44388662 -3.0452154 0 1326700 -3.0452298 -3.0452298 0.0063088769 0.013879596 -0.18100418 0.18605121 -3.0452298 0 1326800 -3.0452305 -3.0452305 0.00011790244 0.022352416 -0.021435401 -0.00056330729 -3.0452305 0 1326900 -3.0452305 -3.0452305 0.0081784897 0.0099690697 0.024417603 -0.009851204 -3.0452305 0 1327000 -3.0452305 -3.0452305 0.004414567 0.0107965 0.0012737455 0.0011734552 -3.0452305 0 1327100 -3.0452305 -3.0452305 -0.00083598689 -0.0005689392 -0.0011027342 -0.0008362873 -3.0452305 0 1327200 -3.0452305 -3.0452305 7.4332058e-06 -3.7151151e-05 5.0301476e-05 9.1492922e-06 -3.0452305 0 1327280 -3.0452305 -3.0452305 1.3371099e-08 -1.703863e-07 2.3717746e-07 -2.6677869e-08 -3.0452305 0 Loop time of 10.8211 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 = -3.04511625562 -3.045230527 -3.045230527 Force two-norm initial, final = 0.0220855 4.13075e-09 Force max component initial, final = 0.0212893 7.52909e-10 Final line search alpha, max atom move = 0.5 3.76454e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.58 | 10.58 | 10.58 | 0.0 | 97.77 Neigh | 0.004005 | 0.004005 | 0.004005 | 0.0 | 0.04 Comm | 0.062233 | 0.062233 | 0.062233 | 0.0 | 0.58 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.01 Other | | 0.1743 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147062 ave 147062 max 147062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147062 Ave neighs/atom = 1267.78 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 : 1327280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327280 -3.0467192 -3.0467192 -5.6843911 1.1990119 -0.86460624 -17.387579 -3.0467192 0 1327300 -3.0468386 -3.0468386 -0.69745874 0.85925247 -1.7667053 -1.1849233 -3.0468386 0 1327400 -3.0468632 -3.0468632 -0.044234975 0.21358083 -0.24690545 -0.099380304 -3.0468632 0 1327500 -3.0468651 -3.0468651 -0.032531366 -0.10046859 -0.014976273 0.017850765 -3.0468651 0 1327600 -3.0468652 -3.0468652 -0.032581942 -0.0345743 -0.038462397 -0.02470913 -3.0468652 0 1327700 -3.0468652 -3.0468652 0.011007608 0.0095178331 -0.0051764432 0.028681433 -3.0468652 0 1327800 -3.0468652 -3.0468652 0.0001978357 -0.0036151107 -0.0070838815 0.011292499 -3.0468652 0 1327900 -3.0468652 -3.0468652 -0.00081614217 -0.0017165859 -0.0014371647 0.00070532415 -3.0468652 0 1327915 -3.0468652 -3.0468652 -0.00024727926 -0.00022546979 -0.00044794922 -6.8418786e-05 -3.0468652 0 Loop time of 9.71596 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04671919754 -3.04686520701 -3.04686520701 Force two-norm initial, final = 0.0247388 7.34473e-07 Force max component initial, final = 0.0238553 6.14332e-07 Final line search alpha, max atom move = 1 6.14332e-07 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4984 | 9.4984 | 9.4984 | 0.0 | 97.76 Neigh | 0.0047228 | 0.0047228 | 0.0047228 | 0.0 | 0.05 Comm | 0.055785 | 0.055785 | 0.055785 | 0.0 | 0.57 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.01 Other | | 0.1562 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147163 ave 147163 max 147163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147163 Ave neighs/atom = 1268.65 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 : 1327915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327915 -3.0484965 -3.0484965 -6.1574639 1.0437613 -0.88726468 -18.628888 -3.0484965 0 1328000 -3.048664 -3.048664 0.69273785 0.76116518 0.91117245 0.40587593 -3.048664 0 1328100 -3.0486673 -3.0486673 0.063217695 0.10689503 0.059929647 0.022828407 -3.0486673 0 1328200 -3.0486675 -3.0486675 0.036304195 0.05528234 0.041680138 0.011950109 -3.0486675 0 1328300 -3.0486675 -3.0486675 -0.013800735 -0.020920988 -0.0060627934 -0.014418424 -3.0486675 0 1328400 -3.0486675 -3.0486675 -0.00058902626 -0.0013275955 -0.00099367364 0.00055419038 -3.0486675 0 1328500 -3.0486675 -3.0486675 2.1624244e-05 2.3577438e-05 -1.2166434e-05 5.3461729e-05 -3.0486675 0 1328600 -3.0486675 -3.0486675 2.7156589e-05 1.7942599e-05 3.654531e-05 2.698186e-05 -3.0486675 0 1328625 -3.0486675 -3.0486675 -1.4888178e-09 -2.3766672e-08 1.1760271e-08 7.5399476e-09 -3.0486675 0 Loop time of 10.8743 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 = -3.04849654725 -3.0486674927 -3.0486674927 Force two-norm initial, final = 0.0264897 1.89995e-09 Force max component initial, final = 0.0255469 4.95159e-10 Final line search alpha, max atom move = 0.5 2.47579e-10 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.623 | 10.623 | 10.623 | 0.0 | 97.69 Neigh | 0.012078 | 0.012078 | 0.012078 | 0.0 | 0.11 Comm | 0.062765 | 0.062765 | 0.062765 | 0.0 | 0.58 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.01 Other | | 0.1753 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147050 ave 147050 max 147050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147050 Ave neighs/atom = 1267.67 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 : 1328625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328625 -3.0503611 -3.0503611 -6.2983 0.79699791 -0.81647982 -18.875418 -3.0503611 0 1328700 -3.0505343 -3.0505343 -0.37512814 -0.032604817 -0.34018619 -0.7525934 -3.0505343 0 1328800 -3.0505384 -3.0505384 0.17999916 0.070552244 0.36106499 0.10838024 -3.0505384 0 1328900 -3.0505393 -3.0505393 -0.31749344 -0.30546753 -0.30353233 -0.34348045 -3.0505393 0 1329000 -3.0505398 -3.0505398 -0.046250294 0.014823852 -0.021095546 -0.13247919 -3.0505398 0 1329100 -3.0505398 -3.0505398 -0.0046047501 -0.0053748327 -0.0072109118 -0.0012285058 -3.0505398 0 1329200 -3.0505398 -3.0505398 0.00062530656 -0.00044126123 -0.00049888162 0.0028160625 -3.0505398 0 1329300 -3.0505398 -3.0505398 7.4261964e-06 9.4721911e-06 1.2223238e-05 5.8315971e-07 -3.0505398 0 1329400 -3.0505398 -3.0505398 -5.9134124e-06 -2.3794049e-05 1.4024782e-05 -7.9709697e-06 -3.0505398 0 1329500 -3.0505398 -3.0505398 -3.4355155e-07 1.0672271e-06 2.9214238e-06 -5.0193055e-06 -3.0505398 0 1329600 -3.0505398 -3.0505398 1.8504187e-08 8.6466343e-08 -2.8699874e-08 -2.2539071e-09 -3.0505398 0 1329700 -3.0505398 -3.0505398 1.3160503e-09 -1.9519594e-09 5.0677368e-09 8.3237366e-10 -3.0505398 0 1329750 -3.0505398 -3.0505398 6.9069586e-10 1.1279728e-09 6.0436038e-10 3.3975443e-10 -3.0505398 0 Loop time of 17.2368 on 1 procs for 1125 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05036105634 -3.05053984231 -3.05053984231 Force two-norm initial, final = 0.0268291 2.11365e-12 Force max component initial, final = 0.0258727 1.5452e-12 Final line search alpha, max atom move = 1 1.5452e-12 Iterations, force evaluations = 1125 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.846 | 16.846 | 16.846 | 0.0 | 97.74 Neigh | 0.012254 | 0.012254 | 0.012254 | 0.0 | 0.07 Comm | 0.099127 | 0.099127 | 0.099127 | 0.0 | 0.58 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.01 Other | | 0.2776 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147058 ave 147058 max 147058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147058 Ave neighs/atom = 1267.74 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 : 1329750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329750 -3.0521591 -3.0521591 -5.953722 0.36966506 -0.60243845 -17.628393 -3.0521591 0 1329800 -3.0523053 -3.0523053 -0.048671334 -0.41137049 0.57133087 -0.30597439 -3.0523053 0 1329900 -3.0523166 -3.0523166 0.16039822 0.21644867 0.028495074 0.23625092 -3.0523166 0 1330000 -3.0523174 -3.0523174 0.023233908 0.044036471 -0.014025203 0.039690456 -3.0523174 0 1330100 -3.0523174 -3.0523174 -0.053731242 -0.068588175 -0.079491386 -0.013114166 -3.0523174 0 1330200 -3.0523175 -3.0523175 0.015875911 0.025896227 0.0073703294 0.014361176 -3.0523175 0 1330300 -3.0523175 -3.0523175 0.00094803731 0.0012625882 0.0017714229 -0.00018989916 -3.0523175 0 1330400 -3.0523175 -3.0523175 1.2358102e-05 4.7734437e-05 4.6178822e-05 -5.6838953e-05 -3.0523175 0 1330451 -3.0523175 -3.0523175 1.0576668e-06 4.1535792e-06 -1.148243e-06 1.6766409e-07 -3.0523175 0 Loop time of 10.734 on 1 procs for 701 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 = -3.05215907188 -3.0523174533 -3.0523174533 Force two-norm initial, final = 0.025047 6.8308e-09 Force max component initial, final = 0.024152 5.6875e-09 Final line search alpha, max atom move = 0.5 2.84375e-09 Iterations, force evaluations = 701 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.495 | 10.495 | 10.495 | 0.0 | 97.77 Neigh | 0.0041382 | 0.0041382 | 0.0041382 | 0.0 | 0.04 Comm | 0.061099 | 0.061099 | 0.061099 | 0.0 | 0.57 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.01 Other | | 0.1731 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 1330451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330451 -3.0536617 -3.0536617 -4.9218932 -0.2060099 -0.19955039 -14.360119 -3.0536617 0 1330500 -3.0537662 -3.0537662 0.07274606 0.058337133 0.16086593 -0.00096487863 -3.0537662 0 1330600 -3.0537691 -3.0537691 0.025003981 0.036720413 0.017868264 0.020423265 -3.0537691 0 1330700 -3.0537692 -3.0537692 -0.013004759 -0.043096194 -0.015908033 0.019989951 -3.0537692 0 1330800 -3.0537692 -3.0537692 -3.360637e-05 0.00015925906 2.7110864e-06 -0.00026278926 -3.0537692 0 1330806 -3.0537692 -3.0537692 -3.8473153e-07 -5.8278748e-06 7.9379805e-06 -3.2643003e-06 -3.0537692 0 Loop time of 5.4433 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 = -3.05366169144 -3.05376917656 -3.05376917656 Force two-norm initial, final = 0.0204149 2.45848e-07 Force max component initial, final = 0.0196658 5.58393e-08 Final line search alpha, max atom move = 0.5 2.79196e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3199 | 5.3199 | 5.3199 | 0.0 | 97.73 Neigh | 0.0041068 | 0.0041068 | 0.0041068 | 0.0 | 0.08 Comm | 0.031087 | 0.031087 | 0.031087 | 0.0 | 0.57 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Other | | 0.0877 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147318 ave 147318 max 147318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147318 Ave neighs/atom = 1269.98 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 : 1330806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330806 -3.0546017 -3.0546017 -3.0321186 -0.82211836 0.43444921 -8.7086868 -3.0546017 0 1330900 -3.0546453 -3.0546453 0.079514452 -0.028485859 0.4944648 -0.22743559 -3.0546453 0 1331000 -3.0546468 -3.0546468 -0.09515355 -0.077902636 0.147668 -0.35522602 -3.0546468 0 1331100 -3.054647 -3.054647 -0.10157476 -0.031495937 -0.14461766 -0.12861068 -3.054647 0 1331200 -3.0546472 -3.0546472 0.023441384 -0.011612627 0.0065611812 0.075375598 -3.0546472 0 1331300 -3.0546472 -3.0546472 -0.039014296 -0.031754058 -0.04305851 -0.04223032 -3.0546472 0 1331400 -3.0546472 -3.0546472 0.012685545 0.015505716 0.030163724 -0.0076128059 -3.0546472 0 1331500 -3.0546472 -3.0546472 0.0011021428 -0.00064242928 -0.0035659408 0.0075147985 -3.0546472 0 1331600 -3.0546472 -3.0546472 0.0032467968 0.0076593603 -0.0031333729 0.0052144028 -3.0546472 0 1331700 -3.0546472 -3.0546472 0.0005138313 -0.00031877801 0.00011200976 0.0017482621 -3.0546472 0 1331800 -3.0546472 -3.0546472 -0.00011887789 0.00046554104 0.00059694913 -0.0014191238 -3.0546472 0 1331868 -3.0546472 -3.0546472 8.5452053e-07 -0.00037014208 0.00021612671 0.00015657892 -3.0546472 0 Loop time of 16.2406 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 = -3.05460173569 -3.05464721325 -3.05464721325 Force two-norm initial, final = 0.0125206 6.46696e-07 Force max component initial, final = 0.0119223 5.06608e-07 Final line search alpha, max atom move = 0.5 2.53304e-07 Iterations, force evaluations = 1062 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.881 | 15.881 | 15.881 | 0.0 | 97.78 Neigh | 0.0039692 | 0.0039692 | 0.0039692 | 0.0 | 0.02 Comm | 0.093265 | 0.093265 | 0.093265 | 0.0 | 0.57 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.01 Other | | 0.2616 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147218 ave 147218 max 147218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147218 Ave neighs/atom = 1269.12 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 : 1331868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331868 -3.0547778 -3.0547778 -0.50778079 -1.4377811 1.2114598 -1.2970211 -3.0547778 0 1331900 -3.0547875 -3.0547875 0.46251863 0.43276875 0.28982669 0.66496045 -3.0547875 0 1332000 -3.0547884 -3.0547884 0.046989053 0.092028965 0.086101919 -0.037163726 -3.0547884 0 1332100 -3.0547887 -3.0547887 -0.011600856 -0.0061523454 0.0040713753 -0.032721599 -3.0547887 0 1332200 -3.0547888 -3.0547888 -0.00054553532 -0.00077165159 -0.00067176252 -0.00019319184 -3.0547888 0 1332220 -3.0547888 -3.0547888 -3.2770329e-05 -0.00028038869 -0.00029890888 0.00048098659 -3.0547888 0 Loop time of 5.39082 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05477778143 -3.05478876193 -3.05478876193 Force two-norm initial, final = 0.00361513 1.02979e-06 Force max component initial, final = 0.00196794 6.58344e-07 Final line search alpha, max atom move = 1 6.58344e-07 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2728 | 5.2728 | 5.2728 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030829 | 0.030829 | 0.030829 | 0.0 | 0.57 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Other | | 0.08671 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 1332220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332220 -3.0541796 -3.0541796 2.1321097 -1.9440372 1.936813 6.4035532 -3.0541796 0 1332300 -3.0542052 -3.0542052 0.046457334 0.213185 -0.12018219 0.046369188 -3.0542052 0 1332400 -3.0542058 -3.0542058 -0.007951145 -0.12846433 0.087241204 0.017369694 -3.0542058 0 1332500 -3.054206 -3.054206 0.020498583 -0.056190602 0.10740877 0.010277578 -3.054206 0 1332600 -3.054206 -3.054206 -0.0087367917 -0.026665983 0.015995308 -0.0155397 -3.054206 0 1332661 -3.054206 -3.054206 0.00016985915 -0.0001475733 0.00038383918 0.00027331157 -3.054206 0 Loop time of 6.76387 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05417959534 -3.05420599763 -3.05420599763 Force two-norm initial, final = 0.00997659 1.21529e-06 Force max component initial, final = 0.00876446 5.2538e-07 Final line search alpha, max atom move = 1 5.2538e-07 Iterations, force evaluations = 441 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6121 | 6.6121 | 6.6121 | 0.0 | 97.76 Neigh | 0.004071 | 0.004071 | 0.004071 | 0.0 | 0.06 Comm | 0.038955 | 0.038955 | 0.038955 | 0.0 | 0.58 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.01 Other | | 0.1082 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147222 ave 147222 max 147222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147222 Ave neighs/atom = 1269.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332661 -3.0530028 -3.0530028 4.2930137 -2.2864227 2.4605033 12.704961 -3.0530028 0 1332700 -3.0530744 -3.0530744 0.12519945 0.11946275 0.15520292 0.10093269 -3.0530744 0 1332800 -3.0530754 -3.0530754 -0.053299632 -0.057252563 0.002993638 -0.10563997 -3.0530754 0 1332900 -3.0530757 -3.0530757 0.090209336 0.023908076 0.12389293 0.122827 -3.0530757 0 1333000 -3.0530758 -3.0530758 0.02090843 0.10393893 -0.071870105 0.030656469 -3.0530758 0 1333100 -3.053076 -3.053076 0.0025768125 -0.014858934 0.017028563 0.0055608089 -3.053076 0 1333200 -3.053076 -3.053076 -0.0019579289 -0.019436748 0.017699998 -0.0041370373 -3.053076 0 1333300 -3.053076 -3.053076 0.0011948611 -0.0095635757 0.010799005 0.0023491538 -3.053076 0 1333400 -3.053076 -3.053076 -0.00086533029 -0.00072481083 -0.00068291636 -0.0011882637 -3.053076 0 1333470 -3.053076 -3.053076 0.00054665177 0.00043420522 -0.00032355589 0.001529306 -3.053076 0 Loop time of 12.3447 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 = -3.05300275397 -3.05307597447 -3.05307597447 Force two-norm initial, final = 0.0186581 2.31018e-06 Force max component initial, final = 0.0173914 2.09328e-06 Final line search alpha, max atom move = 1 2.09328e-06 Iterations, force evaluations = 809 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.066 | 12.066 | 12.066 | 0.0 | 97.74 Neigh | 0.008127 | 0.008127 | 0.008127 | 0.0 | 0.07 Comm | 0.070487 | 0.070487 | 0.070487 | 0.0 | 0.57 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.01 Other | | 0.1989 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 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 : 1333470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333470 -3.0515301 -3.0515301 5.565686 -2.4258133 2.6456966 16.477175 -3.0515301 0 1333500 -3.0516378 -3.0516378 0.61744952 0.14550865 0.83526096 0.87157896 -3.0516378 0 1333600 -3.0516431 -3.0516431 0.14782899 0.115351 0.19143202 0.13670394 -3.0516431 0 1333700 -3.051644 -3.051644 0.037693755 -0.0037148889 0.10073853 0.016057625 -3.051644 0 1333800 -3.0516442 -3.0516442 0.034432674 0.054084863 0.022946594 0.026266565 -3.0516442 0 1333900 -3.0516443 -3.0516443 -0.0026928067 -0.0047805612 0.0047228426 -0.0080207014 -3.0516443 0 1334000 -3.0516443 -3.0516443 0.00016067522 0.00032934513 -0.00037724235 0.00052992287 -3.0516443 0 1334100 -3.0516443 -3.0516443 -3.3901328e-05 4.6530024e-05 -6.469724e-05 -8.3536768e-05 -3.0516443 0 1334180 -3.0516443 -3.0516443 -1.9204561e-07 -2.9904676e-08 1.9249362e-07 -7.3872578e-07 -3.0516443 0 Loop time of 10.8883 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 = -3.05153013339 -3.05164429118 -3.05164429118 Force two-norm initial, final = 0.0239182 1.79368e-09 Force max component initial, final = 0.0225608 1.01141e-09 Final line search alpha, max atom move = 0.5 5.05704e-10 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.638 | 10.638 | 10.638 | 0.0 | 97.70 Neigh | 0.012132 | 0.012132 | 0.012132 | 0.0 | 0.11 Comm | 0.062688 | 0.062688 | 0.062688 | 0.0 | 0.58 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.01 Other | | 0.1749 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147162 ave 147162 max 147162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147162 Ave neighs/atom = 1268.64 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 : 1334180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334180 -3.0500017 -3.0500017 5.9777268 -2.4170789 2.57494 17.775319 -3.0500017 0 1334200 -3.0501102 -3.0501102 -0.22516707 -0.37130717 0.26351424 -0.56770828 -3.0501102 0 1334300 -3.0501301 -3.0501301 -0.15776917 0.095753653 -0.22116315 -0.34789802 -3.0501301 0 1334400 -3.0501305 -3.0501305 -0.025192099 -0.018069128 0.0083785834 -0.065885753 -3.0501305 0 1334500 -3.0501305 -3.0501305 -0.014685725 -0.074652484 0.00063112644 0.029964182 -3.0501305 0 1334600 -3.0501305 -3.0501305 0.0023589095 0.0031089045 0.0044849501 -0.00051712633 -3.0501305 0 1334700 -3.0501305 -3.0501305 1.4166506e-05 7.0709522e-05 1.4895826e-05 -4.310583e-05 -3.0501305 0 1334800 -3.0501305 -3.0501305 -2.3032264e-06 3.6233152e-06 1.5875746e-06 -1.2120569e-05 -3.0501305 0 1334886 -3.0501305 -3.0501305 1.2989233e-10 2.1712917e-08 -3.9307533e-08 1.7984294e-08 -3.0501305 0 Loop time of 10.8214 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 = -3.050001692 -3.05013052707 -3.05013052707 Force two-norm initial, final = 0.0256965 8.10033e-10 Force max component initial, final = 0.0243465 2.14189e-10 Final line search alpha, max atom move = 0.5 1.07095e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.572 | 10.572 | 10.572 | 0.0 | 97.69 Neigh | 0.012307 | 0.012307 | 0.012307 | 0.0 | 0.11 Comm | 0.062286 | 0.062286 | 0.062286 | 0.0 | 0.58 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.01 Other | | 0.1742 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147138 ave 147138 max 147138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147138 Ave neighs/atom = 1268.43 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 : 1334886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334886 -3.0512218 -3.0512218 -4.0716093 -0.68543527 0.38186944 -11.911262 -3.0512218 0 1334900 -3.0512809 -3.0512809 -1.8633107 -1.7899054 -3.5195274 -0.28049939 -3.0512809 0 1335000 -3.0512899 -3.0512899 0.13032079 0.1490863 0.057997606 0.18387846 -3.0512899 0 1335100 -3.0512899 -3.0512899 0.038319186 0.0092698472 0.055055543 0.050632167 -3.0512899 0 1335200 -3.05129 -3.05129 0.0024742156 0.0032196318 9.4358482e-07 0.0042020713 -3.05129 0 1335264 -3.05129 -3.05129 5.4179483e-07 9.1093655e-05 -7.5071868e-05 -1.4396402e-05 -3.05129 0 Loop time of 5.75216 on 1 procs for 378 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 = -3.05122178513 -3.05128995159 -3.05128995159 Force two-norm initial, final = 0.0169394 2.35292e-07 Force max component initial, final = 0.0163207 1.24781e-07 Final line search alpha, max atom move = 0.5 6.23906e-08 Iterations, force evaluations = 378 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6217 | 5.6217 | 5.6217 | 0.0 | 97.73 Neigh | 0.0040231 | 0.0040231 | 0.0040231 | 0.0 | 0.07 Comm | 0.033119 | 0.033119 | 0.033119 | 0.0 | 0.58 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Other | | 0.09282 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335264 -3.049771 -3.049771 5.5534921 -2.5149468 2.7262278 16.449195 -3.049771 0 1335300 -3.0498748 -3.0498748 -0.29804198 -0.17044355 -0.40078015 -0.32290225 -3.0498748 0 1335400 -3.0498819 -3.0498819 -0.10724306 -0.10340175 -0.30125127 0.082923824 -3.0498819 0 1335500 -3.0498819 -3.0498819 0.016473648 0.021933312 0.028971718 -0.0014840859 -3.0498819 0 1335600 -3.049882 -3.049882 -0.010430571 -0.009605946 -0.011286649 -0.010399119 -3.049882 0 1335700 -3.049882 -3.049882 0.0010001099 -0.0015597915 0.0031137423 0.0014463788 -3.049882 0 1335800 -3.049882 -3.049882 -0.00011649691 8.355189e-05 -0.00024487744 -0.00018816519 -3.049882 0 1335900 -3.049882 -3.049882 -5.8535368e-06 -7.6679355e-06 6.2535945e-06 -1.6146269e-05 -3.049882 0 1336000 -3.049882 -3.049882 -1.018279e-06 -2.2199348e-07 1.0251945e-07 -2.9353628e-06 -3.049882 0 1336100 -3.049882 -3.049882 7.6619834e-07 8.8021385e-07 4.766316e-07 9.4174958e-07 -3.049882 0 1336200 -3.049882 -3.049882 -4.9829028e-08 -7.4371596e-08 -7.7710324e-08 2.5948343e-09 -3.049882 0 1336300 -3.049882 -3.049882 2.9932099e-09 6.4568041e-09 2.1487996e-08 -1.896517e-08 -3.049882 0 1336319 -3.049882 -3.049882 -3.8637092e-10 4.99918e-09 -8.005084e-09 1.8467912e-09 -3.049882 0 Loop time of 16.1578 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 = -3.04977103093 -3.04988195916 -3.04988195916 Force two-norm initial, final = 0.0239012 1.59903e-11 Force max component initial, final = 0.022532 1.09684e-11 Final line search alpha, max atom move = 0.5 5.4842e-12 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.792 | 15.792 | 15.792 | 0.0 | 97.73 Neigh | 0.012087 | 0.012087 | 0.012087 | 0.0 | 0.07 Comm | 0.092634 | 0.092634 | 0.092634 | 0.0 | 0.57 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.01 Other | | 0.2599 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147042 ave 147042 max 147042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147042 Ave neighs/atom = 1267.6 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 : 1336319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336319 -3.0485197 -3.0485197 5.0401993 -2.2028341 2.3365888 14.986843 -3.0485197 0 1336400 -3.0486112 -3.0486112 -0.62897381 -0.63920217 -0.60485764 -0.64286163 -3.0486112 0 1336500 -3.0486115 -3.0486115 -0.0051147111 0.003283495 0.0010495887 -0.019677217 -3.0486115 0 1336600 -3.0486115 -3.0486115 0.003874945 0.0049149048 0.004743875 0.0019660551 -3.0486115 0 1336679 -3.0486115 -3.0486115 -1.9792203e-06 8.9721557e-05 6.0288791e-05 -0.00015594801 -3.0486115 0 Loop time of 5.50438 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 = -3.04851965045 -3.04861152307 -3.04861152307 Force two-norm initial, final = 0.0217255 3.73307e-07 Force max component initial, final = 0.020536 2.13684e-07 Final line search alpha, max atom move = 0.5 1.06842e-07 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.371 | 5.371 | 5.371 | 0.0 | 97.58 Neigh | 0.012067 | 0.012067 | 0.012067 | 0.0 | 0.22 Comm | 0.031968 | 0.031968 | 0.031968 | 0.0 | 0.58 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.01 Other | | 0.0887 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147002 ave 147002 max 147002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147002 Ave neighs/atom = 1267.26 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 : 1336679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336679 -3.0474738 -3.0474738 4.2588759 -1.8224457 1.8923117 12.706762 -3.0474738 0 1336700 -3.047534 -3.047534 -0.26144959 -0.25734661 -0.37402817 -0.152974 -3.047534 0 1336800 -3.0475403 -3.0475403 -0.0045345895 0.0021357978 0.036478109 -0.052217675 -3.0475403 0 1336900 -3.0475403 -3.0475403 0.010360109 -0.019555355 0.097448321 -0.046812641 -3.0475403 0 1337000 -3.0475403 -3.0475403 0.0046423692 0.0061441491 0.0049348542 0.0028481042 -3.0475403 0 1337100 -3.0475404 -3.0475404 -0.00016251616 -0.00013736157 -8.5307267e-05 -0.00026487964 -3.0475404 0 1337200 -3.0475404 -3.0475404 0.00012410361 -7.8960506e-06 -0.00021048137 0.00059068826 -3.0475404 0 1337300 -3.0475404 -3.0475404 6.2666848e-06 1.4146106e-05 1.8436352e-05 -1.3782404e-05 -3.0475404 0 1337382 -3.0475404 -3.0475404 -9.5679283e-09 -9.1949589e-09 -4.1678633e-08 2.2169807e-08 -3.0475404 0 Loop time of 10.7897 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04747380329 -3.04754035058 -3.04754035058 Force two-norm initial, final = 0.0183935 4.377e-10 Force max component initial, final = 0.0174173 1.13458e-10 Final line search alpha, max atom move = 0.5 5.67288e-11 Iterations, force evaluations = 703 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.545 | 10.545 | 10.545 | 0.0 | 97.73 Neigh | 0.008013 | 0.008013 | 0.008013 | 0.0 | 0.07 Comm | 0.062101 | 0.062101 | 0.062101 | 0.0 | 0.58 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.01 Other | | 0.1737 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147114 ave 147114 max 147114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147114 Ave neighs/atom = 1268.22 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 : 1337382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337382 -3.0466573 -3.0466573 3.3276015 -1.4415636 1.4343612 9.9900068 -3.0466573 0 1337400 -3.0466943 -3.0466943 0.25462141 0.10655814 0.21186655 0.44543954 -3.0466943 0 1337500 -3.0466991 -3.0466991 0.016838481 -0.012976429 -0.012154116 0.075645987 -3.0466991 0 1337600 -3.0466992 -3.0466992 -0.10061823 -0.12309008 -0.21175689 0.032992266 -3.0466992 0 1337700 -3.0466992 -3.0466992 -0.0018211765 0.0013352352 -0.0019606098 -0.0048381547 -3.0466992 0 1337745 -3.0466992 -3.0466992 7.3827701e-05 7.8064105e-05 1.5310067e-05 0.00012810893 -3.0466992 0 Loop time of 5.55703 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04665731163 -3.04669919434 -3.04669919434 Force two-norm initial, final = 0.0144555 3.53207e-07 Force max component initial, final = 0.0136973 1.75648e-07 Final line search alpha, max atom move = 0.5 8.78239e-08 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4271 | 5.4271 | 5.4271 | 0.0 | 97.66 Neigh | 0.0081241 | 0.0081241 | 0.0081241 | 0.0 | 0.15 Comm | 0.032063 | 0.032063 | 0.032063 | 0.0 | 0.58 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Other | | 0.08926 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147034 ave 147034 max 147034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147034 Ave neighs/atom = 1267.53 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 : 1337745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337745 -3.046079 -3.046079 2.3601058 -1.0046288 0.99749364 7.0874527 -3.046079 0 1337800 -3.0461002 -3.0461002 -0.63915836 -0.54440187 -1.0427154 -0.33035785 -3.0461002 0 1337900 -3.0461009 -3.0461009 -0.026196389 -0.026065349 -0.026699462 -0.025824356 -3.0461009 0 1338000 -3.0461009 -3.0461009 -0.081697798 -0.088321407 -0.067596926 -0.08917506 -3.0461009 0 1338100 -3.0461009 -3.0461009 0.0010334419 0.0010361137 0.00098412091 0.0010800911 -3.0461009 0 1338200 -3.0461009 -3.0461009 -0.00050821428 -0.00083163568 -0.00022077342 -0.00047223373 -3.0461009 0 1338300 -3.0461009 -3.0461009 0.00015430607 0.00013055497 0.00020354051 0.00012882273 -3.0461009 0 1338400 -3.0461009 -3.0461009 -4.9209195e-06 -4.516198e-06 -1.2158529e-05 1.9119688e-06 -3.0461009 0 1338449 -3.0461009 -3.0461009 -5.5777789e-07 -1.2598188e-06 3.4499776e-07 -7.5851267e-07 -3.0461009 0 Loop time of 10.7729 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 = -3.04607903579 -3.04610093757 -3.04610093757 Force two-norm initial, final = 0.0102565 2.6929e-09 Force max component initial, final = 0.00971981 1.72805e-09 Final line search alpha, max atom move = 0.5 8.64027e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.532 | 10.532 | 10.532 | 0.0 | 97.77 Neigh | 0.0041161 | 0.0041161 | 0.0041161 | 0.0 | 0.04 Comm | 0.061728 | 0.061728 | 0.061728 | 0.0 | 0.57 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.01 Other | | 0.1739 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146999 ave 146999 max 146999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146999 Ave neighs/atom = 1267.23 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 : 1338449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338449 -3.0457419 -3.0457419 1.3735989 -0.58654956 0.57531934 4.132027 -3.0457419 0 1338500 -3.0457499 -3.0457499 -0.43522297 -0.23576095 -0.24514716 -0.82476079 -3.0457499 0 1338600 -3.0457501 -3.0457501 0.022645575 -0.003384957 0.024652773 0.046668909 -3.0457501 0 1338700 -3.0457502 -3.0457502 -0.00022956577 -0.00058641669 0.0012237672 -0.0013260479 -3.0457502 0 1338800 -3.0457502 -3.0457502 -5.5314585e-05 -0.00014032828 -7.0936344e-05 4.5320872e-05 -3.0457502 0 1338900 -3.0457502 -3.0457502 7.2994995e-06 -0.00017566444 0.00015335041 4.4212522e-05 -3.0457502 0 1339000 -3.0457502 -3.0457502 3.8497709e-06 -7.2584068e-05 5.9946859e-05 2.4186522e-05 -3.0457502 0 1339100 -3.0457502 -3.0457502 4.3224014e-05 1.9002013e-05 6.4049321e-05 4.6620709e-05 -3.0457502 0 1339153 -3.0457502 -3.0457502 2.775986e-06 -5.9153619e-07 7.3087937e-06 1.6107004e-06 -3.0457502 0 Loop time of 10.7854 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 = -3.04574187441 -3.0457501732 -3.0457501732 Force two-norm initial, final = 0.00599816 1.28949e-08 Force max component initial, final = 0.00566764 1.00259e-08 Final line search alpha, max atom move = 0.5 5.01295e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.549 | 10.549 | 10.549 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061689 | 0.061689 | 0.061689 | 0.0 | 0.57 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.01 Other | | 0.1738 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146973 ave 146973 max 146973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146973 Ave neighs/atom = 1267.01 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 : 1339153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339153 -3.0456464 -3.0456464 0.40599638 -0.15739056 0.16615709 1.2092226 -3.0456464 0 1339200 -3.0456481 -3.0456481 0.10734683 0.027188298 0.039102443 0.25574976 -3.0456481 0 1339300 -3.0456482 -3.0456482 -0.0076667637 -0.012688859 -0.010165148 -0.0001462842 -3.0456482 0 1339400 -3.0456482 -3.0456482 -2.5342498e-05 -0.00041895977 -0.00023093436 0.00057386664 -3.0456482 0 1339500 -3.0456482 -3.0456482 0.00050354082 0.00025275907 0.00041072072 0.00084714266 -3.0456482 0 1339600 -3.0456482 -3.0456482 -8.0580173e-05 -0.00014454544 -3.2675347e-05 -6.4519731e-05 -3.0456482 0 1339700 -3.0456482 -3.0456482 4.9529165e-05 8.5192796e-05 3.2294145e-05 3.1100555e-05 -3.0456482 0 1339800 -3.0456482 -3.0456482 -5.1784355e-05 -7.6319912e-05 -5.458083e-05 -2.4452323e-05 -3.0456482 0 1339857 -3.0456482 -3.0456482 -7.0633481e-06 -1.395412e-05 2.4879856e-06 -9.7239095e-06 -3.0456482 0 Loop time of 10.7585 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 = -3.04564642213 -3.04564817192 -3.04564817192 Force two-norm initial, final = 0.00184005 2.95933e-08 Force max component initial, final = 0.00165878 1.91425e-08 Final line search alpha, max atom move = 0.5 9.57123e-09 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.523 | 10.523 | 10.523 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06139 | 0.06139 | 0.06139 | 0.0 | 0.57 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.01 Other | | 0.1737 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146910 ave 146910 max 146910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146910 Ave neighs/atom = 1266.47 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 : 1339857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339857 -3.0457927 -3.0457927 -0.54288312 0.25559547 -0.22356388 -1.660681 -3.0457927 0 1339900 -3.0457949 -3.0457949 -0.0080186468 0.25793643 -0.16892285 -0.11306952 -3.0457949 0 1340000 -3.045795 -3.045795 0.045606465 0.033116041 0.091619954 0.012083399 -3.045795 0 1340100 -3.045795 -3.045795 -0.00095108528 -0.00096496114 -0.001754749 -0.00013354571 -3.045795 0 1340200 -3.045795 -3.045795 -7.3034747e-06 2.5726284e-05 -2.263244e-05 -2.5004268e-05 -3.045795 0 1340300 -3.045795 -3.045795 -1.0185338e-05 -1.7672135e-05 -5.2712287e-06 -7.6126516e-06 -3.045795 0 1340400 -3.045795 -3.045795 1.2988507e-06 1.753829e-06 5.214425e-07 1.6212806e-06 -3.045795 0 1340427 -3.045795 -3.045795 -7.8008111e-07 -4.2836808e-06 2.5545068e-06 -6.1106929e-07 -3.045795 0 Loop time of 8.7323 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 = -3.04579268607 -3.04579501919 -3.04579501919 Force two-norm initial, final = 0.00246862 6.95172e-09 Force max component initial, final = 0.00227814 5.87612e-09 Final line search alpha, max atom move = 1 5.87612e-09 Iterations, force evaluations = 570 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5413 | 8.5413 | 8.5413 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04981 | 0.04981 | 0.04981 | 0.0 | 0.57 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.01 Other | | 0.1405 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146883 ave 146883 max 146883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146883 Ave neighs/atom = 1266.23 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 : 1340427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340427 -3.0461805 -3.0461805 -1.4694342 0.64461488 -0.6121788 -4.4407387 -3.0461805 0 1340500 -3.0461902 -3.0461902 0.21809783 0.44891639 0.069311987 0.13606512 -3.0461902 0 1340600 -3.0461904 -3.0461904 0.0087862236 0.013124145 -0.0036784019 0.016912928 -3.0461904 0 1340700 -3.0461904 -3.0461904 0.0055767873 0.0023247556 0.01255721 0.0018483962 -3.0461904 0 1340800 -3.0461904 -3.0461904 -0.0012992137 -0.00046297894 -0.0014629541 -0.001971708 -3.0461904 0 1340857 -3.0461904 -3.0461904 1.2242916e-06 -2.2726774e-05 7.493279e-05 -4.8533141e-05 -3.0461904 0 Loop time of 6.47149 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04618054044 -3.04619039486 -3.04619039486 Force two-norm initial, final = 0.00643872 2.35617e-07 Force max component initial, final = 0.0060916 1.02779e-07 Final line search alpha, max atom move = 0.5 5.13896e-08 Iterations, force evaluations = 430 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3298 | 6.3298 | 6.3298 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036845 | 0.036845 | 0.036845 | 0.0 | 0.57 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.01 Other | | 0.1043 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146886 ave 146886 max 146886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146886 Ave neighs/atom = 1266.26 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 : 1340857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340857 -3.0468093 -3.0468093 -2.3614547 1.0126264 -0.98400134 -7.1129891 -3.0468093 0 1340900 -3.0468318 -3.0468318 0.0046526953 0.17836647 -0.075681069 -0.088727318 -3.0468318 0 1341000 -3.0468331 -3.0468331 0.067229219 -0.048051597 0.13401376 0.11572549 -3.0468331 0 1341100 -3.0468331 -3.0468331 -0.042202932 -0.023922222 -0.043261509 -0.059425064 -3.0468331 0 1341151 -3.0468331 -3.0468331 0.00081366289 0.0011381474 0.00058885713 0.00071398419 -3.0468331 0 Loop time of 4.52334 on 1 procs for 294 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04680932161 -3.04683312703 -3.04683312703 Force two-norm initial, final = 0.0102841 2.34648e-06 Force max component initial, final = 0.00975621 1.56077e-06 Final line search alpha, max atom move = 1 1.56077e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4197 | 4.4197 | 4.4197 | 0.0 | 97.71 Neigh | 0.0041661 | 0.0041661 | 0.0041661 | 0.0 | 0.09 Comm | 0.026053 | 0.026053 | 0.026053 | 0.0 | 0.58 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Other | | 0.07307 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147010 ave 147010 max 147010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147010 Ave neighs/atom = 1267.33 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 : 1341151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341151 -3.0476742 -3.0476742 -3.1899792 1.3559554 -1.3532681 -9.5726248 -3.0476742 0 1341200 -3.0477147 -3.0477147 -0.26372664 0.23289123 -0.72614979 -0.29792138 -3.0477147 0 1341300 -3.0477172 -3.0477172 0.22249331 0.23057104 0.17143887 0.26547002 -3.0477172 0 1341400 -3.0477173 -3.0477173 -0.057003979 -0.12502509 -0.018706983 -0.027279868 -3.0477173 0 1341500 -3.0477173 -3.0477173 3.4578391e-05 -0.0027519204 0.0001306065 0.0027250491 -3.0477173 0 1341600 -3.0477173 -3.0477173 0.00053054704 0.0011317286 -0.0011081729 0.0015680854 -3.0477173 0 1341657 -3.0477173 -3.0477173 -1.1176687e-05 -0.00012843053 -3.0576645e-06 9.7958135e-05 -3.0477173 0 Loop time of 7.54168 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04767416572 -3.04771728009 -3.04771728009 Force two-norm initial, final = 0.0138375 4.92067e-07 Force max component initial, final = 0.0131276 1.76076e-07 Final line search alpha, max atom move = 0.5 8.80381e-08 Iterations, force evaluations = 506 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3721 | 7.3721 | 7.3721 | 0.0 | 97.75 Neigh | 0.0040319 | 0.0040319 | 0.0040319 | 0.0 | 0.05 Comm | 0.043527 | 0.043527 | 0.043527 | 0.0 | 0.58 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.01 Other | | 0.1214 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147118 ave 147118 max 147118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147118 Ave neighs/atom = 1268.26 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 : 1341657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341657 -3.0487616 -3.0487616 -3.9319767 1.6794005 -1.7260312 -11.749299 -3.0487616 0 1341700 -3.0488216 -3.0488216 0.028346766 -0.32508778 1.1808222 -0.77069412 -3.0488216 0 1341800 -3.0488264 -3.0488264 0.095825741 -0.37188259 0.49286647 0.16649334 -3.0488264 0 1341900 -3.0488272 -3.0488272 -0.083178563 -0.15771594 -0.017207094 -0.074612654 -3.0488272 0 1342000 -3.0488273 -3.0488273 0.031927484 -0.0085700771 0.060845 0.043507529 -3.0488273 0 1342100 -3.0488273 -3.0488273 -0.033145314 -0.06749354 -0.064304162 0.032361759 -3.0488273 0 1342200 -3.0488273 -3.0488273 0.015979714 0.020771438 0.020080591 0.0070871141 -3.0488273 0 1342300 -3.0488273 -3.0488273 -0.00065740274 -0.00062494918 -0.00063469986 -0.00071255918 -3.0488273 0 1342365 -3.0488273 -3.0488273 -3.2602803e-05 -3.3480455e-05 -3.2517689e-05 -3.1810264e-05 -3.0488273 0 Loop time of 10.848 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 = -3.04876162527 -3.04882734471 -3.04882734471 Force two-norm initial, final = 0.0169969 9.45538e-08 Force max component initial, final = 0.0161088 4.58869e-08 Final line search alpha, max atom move = 0.5 2.29435e-08 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.602 | 10.602 | 10.602 | 0.0 | 97.73 Neigh | 0.0081062 | 0.0081062 | 0.0081062 | 0.0 | 0.07 Comm | 0.062387 | 0.062387 | 0.062387 | 0.0 | 0.58 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.01 Other | | 0.1745 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 1342365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342365 -3.0500407 -3.0500407 -4.5211703 1.9646039 -2.0644742 -13.46364 -3.0500407 0 1342400 -3.0501235 -3.0501235 -0.67522245 -1.1332274 0.73663848 -1.6290784 -3.0501235 0 1342500 -3.0501283 -3.0501283 -0.088218315 -0.016993033 -0.060697995 -0.18696392 -3.0501283 0 1342600 -3.0501284 -3.0501284 -0.0094775744 -0.0099916994 -0.0070976607 -0.011343363 -3.0501284 0 1342700 -3.0501284 -3.0501284 -5.1330058e-05 -0.00012043596 -5.3290533e-05 1.9736322e-05 -3.0501284 0 1342721 -3.0501284 -3.0501284 -2.5930589e-07 -2.9853301e-06 1.9541445e-06 2.5326791e-07 -3.0501284 0 Loop time of 5.44553 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05004068799 -3.05012835831 -3.05012835831 Force two-norm initial, final = 0.0195026 5.69795e-08 Force max component initial, final = 0.0184539 1.47137e-08 Final line search alpha, max atom move = 0.5 7.35686e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3179 | 5.3179 | 5.3179 | 0.0 | 97.66 Neigh | 0.0081449 | 0.0081449 | 0.0081449 | 0.0 | 0.15 Comm | 0.031382 | 0.031382 | 0.031382 | 0.0 | 0.58 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Other | | 0.0876 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147146 ave 147146 max 147146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147146 Ave neighs/atom = 1268.5 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 : 1342721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342721 -3.0514488 -3.0514488 -4.8758732 2.1922829 -2.3810278 -14.438875 -3.0514488 0 1342800 -3.0515506 -3.0515506 -0.027869415 0.13140957 -0.042771164 -0.17224665 -3.0515506 0 1342900 -3.0515513 -3.0515513 -0.072510077 -0.066088423 -0.065714549 -0.085727258 -3.0515513 0 1343000 -3.0515513 -3.0515513 -0.021148175 -0.065391102 -0.015818528 0.017765104 -3.0515513 0 1343100 -3.0515513 -3.0515513 0.0038431847 0.0072110057 -0.0029671 0.0072856485 -3.0515513 0 1343200 -3.0515513 -3.0515513 -0.00018401908 -0.00089188609 0.00034512539 -5.2965334e-06 -3.0515513 0 1343300 -3.0515513 -3.0515513 -9.723558e-07 -1.9483198e-07 -1.5938992e-06 -1.1283363e-06 -3.0515513 0 1343400 -3.0515513 -3.0515513 -4.9782504e-09 -7.2309848e-08 -1.0339558e-07 1.6077068e-07 -3.0515513 0 1343500 -3.0515513 -3.0515513 -5.295584e-09 -1.0970873e-08 -5.8253335e-09 9.0945472e-10 -3.0515513 0 1343600 -3.0515513 -3.0515513 4.5161029e-10 9.0401449e-10 1.6420057e-09 -1.1911893e-09 -3.0515513 0 1343633 -3.0515513 -3.0515513 7.7146702e-10 8.366514e-10 5.6618015e-10 9.1156952e-10 -3.0515513 0 Loop time of 13.9707 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 = -3.05144882802 -3.05155132019 -3.05155132019 Force two-norm initial, final = 0.0209692 1.98305e-12 Force max component initial, final = 0.019784 1.24909e-12 Final line search alpha, max atom move = 1 1.24909e-12 Iterations, force evaluations = 912 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.656 | 13.656 | 13.656 | 0.0 | 97.75 Neigh | 0.0081151 | 0.0081151 | 0.0081151 | 0.0 | 0.06 Comm | 0.080296 | 0.080296 | 0.080296 | 0.0 | 0.57 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.01 Other | | 0.2248 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 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 : 1343633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343633 -3.0528725 -3.0528725 -4.8331764 2.3684735 -2.6111298 -14.256873 -3.0528725 0 1343700 -3.0529709 -3.0529709 0.14010808 0.52298991 0.07450822 -0.17717388 -3.0529709 0 1343800 -3.0529736 -3.0529736 0.021051915 -0.22838942 0.066961947 0.22458322 -3.0529736 0 1343900 -3.0529738 -3.0529738 0.023770145 -0.005498485 0.057556428 0.019252492 -3.0529738 0 1344000 -3.0529738 -3.0529738 0.025551858 -0.014608828 0.016709329 0.074555075 -3.0529738 0 1344100 -3.0529738 -3.0529738 0.00062339246 -0.0035652152 -0.013871955 0.019307348 -3.0529738 0 1344200 -3.0529738 -3.0529738 -9.2509592e-05 -0.00029175477 -0.00014387253 0.00015809853 -3.0529738 0 1344300 -3.0529738 -3.0529738 -2.8657373e-06 -3.4494403e-06 -5.3740776e-06 2.2630605e-07 -3.0529738 0 1344327 -3.0529738 -3.0529738 -2.0522723e-06 -9.5287541e-07 5.6839952e-07 -5.7723412e-06 -3.0529738 0 Loop time of 10.6364 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 = -3.05287252726 -3.05297381351 -3.05297381351 Force two-norm initial, final = 0.0208095 8.93513e-09 Force max component initial, final = 0.0195278 7.90694e-09 Final line search alpha, max atom move = 1 7.90694e-09 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.396 | 10.396 | 10.396 | 0.0 | 97.74 Neigh | 0.008117 | 0.008117 | 0.008117 | 0.0 | 0.08 Comm | 0.061072 | 0.061072 | 0.061072 | 0.0 | 0.57 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.01 Other | | 0.1706 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147106 ave 147106 max 147106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147106 Ave neighs/atom = 1268.16 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 : 1344327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344327 -3.0541288 -3.0541288 -4.1602288 2.4841717 -2.6813865 -12.283472 -3.0541288 0 1344400 -3.0542015 -3.0542015 0.38738999 0.066349597 0.7713177 0.32450267 -3.0542015 0 1344500 -3.0542057 -3.0542057 0.18814902 0.38016046 -0.12034899 0.30463559 -3.0542057 0 1344600 -3.0542061 -3.0542061 -0.13641831 -0.092849872 -0.12935314 -0.18705192 -3.0542061 0 1344700 -3.0542063 -3.0542063 0.030959609 0.11429217 -0.013187253 -0.0082260873 -3.0542063 0 1344800 -3.0542063 -3.0542063 -0.019143063 -0.010624585 0.0083750684 -0.055179672 -3.0542063 0 1344900 -3.0542063 -3.0542063 -0.00064169263 0.00059313128 0.0011238684 -0.0036420775 -3.0542063 0 1345000 -3.0542063 -3.0542063 5.6345515e-05 0.00017171805 0.00011613785 -0.00011881936 -3.0542063 0 1345033 -3.0542063 -3.0542063 -4.3927444e-07 -1.510535e-06 9.6666837e-07 -7.7395672e-07 -3.0542063 0 Loop time of 10.9249 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 = -3.05412882791 -3.05420627247 -3.05420627247 Force two-norm initial, final = 0.0181614 1.01818e-07 Force max component initial, final = 0.0168191 2.24351e-08 Final line search alpha, max atom move = 0.5 1.12176e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.678 | 10.678 | 10.678 | 0.0 | 97.74 Neigh | 0.0081289 | 0.0081289 | 0.0081289 | 0.0 | 0.07 Comm | 0.062999 | 0.062999 | 0.062999 | 0.0 | 0.58 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.01 Other | | 0.1753 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147182 ave 147182 max 147182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147182 Ave neighs/atom = 1268.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345033 -3.054969 -3.054969 -2.6988432 2.4535333 -2.5019927 -8.0480702 -3.054969 0 1345100 -3.0550054 -3.0550054 -0.20649525 -0.45887504 0.36692843 -0.52753914 -3.0550054 0 1345200 -3.0550066 -3.0550066 0.006588269 0.029836498 0.0040765442 -0.014148235 -3.0550066 0 1345300 -3.0550067 -3.0550067 -0.0075157622 -0.030665648 0.0074575299 0.00066083169 -3.0550067 0 1345391 -3.0550067 -3.0550067 5.6018584e-07 3.8153095e-05 3.2235653e-05 -6.870819e-05 -3.0550067 0 Loop time of 5.48999 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 = -3.05496898233 -3.05500671992 -3.05500671992 Force two-norm initial, final = 0.0124568 3.21419e-07 Force max component initial, final = 0.0110167 9.40569e-08 Final line search alpha, max atom move = 0.5 4.70284e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3613 | 5.3613 | 5.3613 | 0.0 | 97.66 Neigh | 0.0085249 | 0.0085249 | 0.0085249 | 0.0 | 0.16 Comm | 0.031738 | 0.031738 | 0.031738 | 0.0 | 0.58 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.01 Other | | 0.08803 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147130 ave 147130 max 147130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147130 Ave neighs/atom = 1268.36 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 : 1345391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345391 -3.0551393 -3.0551393 -0.43787615 2.2413379 -2.0469738 -1.5079927 -3.0551393 0 1345400 -3.0551477 -3.0551477 -0.55407941 -0.79660334 0.17436923 -1.0400041 -3.0551477 0 1345500 -3.0551497 -3.0551497 0.082539957 0.031831298 0.1838698 0.031918776 -3.0551497 0 1345600 -3.0551499 -3.0551499 -0.1055234 -0.15246419 -0.09808718 -0.066018829 -3.0551499 0 1345700 -3.0551499 -3.0551499 0.016444572 0.011071897 0.016567655 0.021694164 -3.0551499 0 1345800 -3.0551499 -3.0551499 0.0041101722 0.0016589753 0.0043810682 0.0062904729 -3.0551499 0 1345900 -3.0551499 -3.0551499 0.00035265635 0.0013610813 -0.0018760762 0.0015729639 -3.0551499 0 1345971 -3.0551499 -3.0551499 0.0002190326 0.00039840248 -0.00010728639 0.00036598171 -3.0551499 0 Loop time of 8.86922 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05513925495 -3.05514993458 -3.05514993458 Force two-norm initial, final = 0.00496352 7.64768e-07 Force max component initial, final = 0.00306754 5.45187e-07 Final line search alpha, max atom move = 1 5.45187e-07 Iterations, force evaluations = 580 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6755 | 8.6755 | 8.6755 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050543 | 0.050543 | 0.050543 | 0.0 | 0.57 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.01 Other | | 0.1425 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 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 : 1345971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345971 -3.0545053 -3.0545053 2.3447232 1.8171231 -1.3588917 6.5759384 -3.0545053 0 1346000 -3.0545322 -3.0545322 0.0066645728 -1.464921 0.65800393 0.82691079 -3.0545322 0 1346100 -3.0545344 -3.0545344 -0.15385449 -0.075770134 -0.32029587 -0.065497479 -3.0545344 0 1346200 -3.0545347 -3.0545347 -0.045944789 -0.081403052 0.031696754 -0.08812807 -3.0545347 0 1346300 -3.0545347 -3.0545347 0.0017558759 0.0035970005 0.00093811814 0.000732509 -3.0545347 0 1346400 -3.0545347 -3.0545347 -0.00086236662 -0.00072880369 -0.0007888852 -0.001069411 -3.0545347 0 1346500 -3.0545347 -3.0545347 -4.5767361e-05 -0.00022578165 -0.00022601949 0.00031449905 -3.0545347 0 1346600 -3.0545347 -3.0545347 4.0930438e-05 4.875869e-05 -1.7270836e-05 9.1303459e-05 -3.0545347 0 1346700 -3.0545347 -3.0545347 1.2730585e-07 9.4774848e-07 3.2437613e-07 -8.9020706e-07 -3.0545347 0 1346800 -3.0545347 -3.0545347 1.0747125e-07 1.0532796e-07 2.7869408e-08 1.8921638e-07 -3.0545347 0 1346900 -3.0545347 -3.0545347 7.4436148e-11 -1.0491348e-09 1.7783081e-09 -5.0586485e-10 -3.0545347 0 1347000 -3.0545347 -3.0545347 5.3845479e-11 1.9963669e-10 2.9847591e-12 -4.1085009e-11 -3.0545347 0 1347028 -3.0545347 -3.0545347 -9.8043648e-12 -3.3571198e-12 2.7709232e-12 -2.8826898e-11 -3.0545347 0 Loop time of 16.2335 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 = energy tolerance Energy initial, next-to-last, final = -3.05450526039 -3.05453470785 -3.05453470785 Force two-norm initial, final = 0.0100182 5.56014e-14 Force max component initial, final = 0.00899969 3.94507e-14 Final line search alpha, max atom move = 1 3.94507e-14 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.874 | 15.874 | 15.874 | 0.0 | 97.79 Neigh | 0.004154 | 0.004154 | 0.004154 | 0.0 | 0.03 Comm | 0.092672 | 0.092672 | 0.092672 | 0.0 | 0.57 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.01 Other | | 0.2612 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 1347028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347028 -3.0531503 -3.0531503 4.9886728 1.1742752 -0.57742665 14.36917 -3.0531503 0 1347100 -3.0532435 -3.0532435 -0.077000399 -0.19908466 -0.36603267 0.33411614 -3.0532435 0 1347200 -3.0532452 -3.0532452 0.05099954 0.024363809 -0.012769273 0.14140408 -3.0532452 0 1347300 -3.0532454 -3.0532454 0.2191141 0.1807332 0.2312988 0.2453103 -3.0532454 0 1347400 -3.0532454 -3.0532454 0.00017521519 -0.0052005844 -0.0057859049 0.011512135 -3.0532454 0 1347500 -3.0532454 -3.0532454 0.00032343844 -0.0001491974 0.00021652924 0.00090298348 -3.0532454 0 1347600 -3.0532454 -3.0532454 9.6842393e-05 -0.00016216984 -1.8048003e-05 0.00047074502 -3.0532454 0 1347700 -3.0532454 -3.0532454 1.1920206e-05 -1.9564284e-05 -1.0582646e-05 6.5907548e-05 -3.0532454 0 1347749 -3.0532454 -3.0532454 5.7776463e-08 3.7100749e-06 1.8437665e-05 -2.197441e-05 -3.0532454 0 Loop time of 11.0371 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 = -3.05315030108 -3.05324540248 -3.05324540248 Force two-norm initial, final = 0.0205547 4.30675e-08 Force max component initial, final = 0.0196681 3.00759e-08 Final line search alpha, max atom move = 0.5 1.5038e-08 Iterations, force evaluations = 721 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.784 | 10.784 | 10.784 | 0.0 | 97.70 Neigh | 0.012292 | 0.012292 | 0.012292 | 0.0 | 0.11 Comm | 0.063426 | 0.063426 | 0.063426 | 0.0 | 0.57 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.01 Other | | 0.1769 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147082 ave 147082 max 147082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147082 Ave neighs/atom = 1267.95 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 : 1347749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347749 -3.0513345 -3.0513345 6.9057922 0.41297511 0.083768534 20.220633 -3.0513345 0 1347800 -3.0515005 -3.0515005 -1.6433564 -1.8487683 -1.986022 -1.095279 -3.0515005 0 1347900 -3.0515045 -3.0515045 -0.013576731 -0.021883314 -0.022746643 0.0038997642 -3.0515045 0 1348000 -3.0515046 -3.0515046 -0.0060319079 -0.011999568 -0.014224316 0.0081281597 -3.0515046 0 1348100 -3.0515046 -3.0515046 -3.4248303e-05 8.0930095e-05 9.7927773e-05 -0.00028160278 -3.0515046 0 1348102 -3.0515046 -3.0515046 1.025056e-05 -7.5335095e-05 -8.3140273e-05 0.00018922705 -3.0515046 0 Loop time of 5.45574 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05133452991 -3.05150462163 -3.05150462163 Force two-norm initial, final = 0.0287435 4.65623e-07 Force max component initial, final = 0.0276855 2.59064e-07 Final line search alpha, max atom move = 0.5 1.29532e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3196 | 5.3196 | 5.3196 | 0.0 | 97.50 Neigh | 0.01648 | 0.01648 | 0.01648 | 0.0 | 0.30 Comm | 0.031824 | 0.031824 | 0.031824 | 0.0 | 0.58 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Other | | 0.08736 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147030 ave 147030 max 147030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147030 Ave neighs/atom = 1267.5 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 : 1348102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348102 -3.0493484 -3.0493484 7.8705895 -0.29846433 0.54006407 23.370169 -3.0493484 0 1348200 -3.0495625 -3.0495625 1.0108515 0.67486124 0.603227 1.7544662 -3.0495625 0 1348300 -3.0495644 -3.0495644 -0.0053158463 -0.038825982 -0.02398343 0.046861873 -3.0495644 0 1348400 -3.0495645 -3.0495645 -0.037066893 -0.036767302 -0.044490949 -0.029942428 -3.0495645 0 1348500 -3.0495645 -3.0495645 -0.0019781429 0.039060924 -0.030379806 -0.014615547 -3.0495645 0 1348600 -3.0495645 -3.0495645 0.00077526762 -0.0010996927 0.002247582 0.0011779136 -3.0495645 0 1348700 -3.0495645 -3.0495645 -1.1028616e-05 4.0135825e-06 -2.1529925e-05 -1.5569507e-05 -3.0495645 0 1348800 -3.0495645 -3.0495645 1.2921097e-06 4.4893744e-07 1.4904378e-06 1.936954e-06 -3.0495645 0 1348812 -3.0495645 -3.0495645 1.0201432e-08 -3.1390628e-07 -2.1727302e-07 5.617836e-07 -3.0495645 0 Loop time of 10.8679 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 = -3.04934843317 -3.04956452269 -3.04956452269 Force two-norm initial, final = 0.0331906 1.57388e-09 Force max component initial, final = 0.032011 7.69442e-10 Final line search alpha, max atom move = 0.5 3.84721e-10 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.613 | 10.613 | 10.613 | 0.0 | 97.65 Neigh | 0.016367 | 0.016367 | 0.016367 | 0.0 | 0.15 Comm | 0.063121 | 0.063121 | 0.063121 | 0.0 | 0.58 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.01 Other | | 0.1749 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146990 ave 146990 max 146990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146990 Ave neighs/atom = 1267.16 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 : 1348812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348812 -3.0474045 -3.0474045 7.9507949 -0.86466232 0.7690725 23.947974 -3.0474045 0 1348900 -3.0476217 -3.0476217 0.42781516 0.56888593 -0.01456905 0.7291286 -3.0476217 0 1349000 -3.0476258 -3.0476258 -0.00067467028 -0.1623456 0.17757551 -0.017253922 -3.0476258 0 1349100 -3.0476265 -3.0476265 -0.068722047 0.037349883 -0.18178678 -0.061729248 -3.0476265 0 1349200 -3.0476267 -3.0476267 -0.015836642 -0.094946306 0.063875191 -0.016438809 -3.0476267 0 1349300 -3.0476267 -3.0476267 -0.0070371956 0.0070085624 -0.026287646 -0.001832503 -3.0476267 0 1349400 -3.0476267 -3.0476267 0.001228063 0.00098975993 0.002224541 0.00046988789 -3.0476267 0 1349500 -3.0476267 -3.0476267 -0.00011093483 -1.2325988e-05 -0.00052311833 0.00020263982 -3.0476267 0 1349600 -3.0476267 -3.0476267 -0.00010781866 0.00025396078 -0.00031817094 -0.00025924581 -3.0476267 0 1349636 -3.0476267 -3.0476267 0.00011808764 -0.00014711297 -9.2899459e-05 0.00059427534 -3.0476267 0 Loop time of 12.6126 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04740451333 -3.04762670886 -3.04762670886 Force two-norm initial, final = 0.0340247 8.68879e-07 Force max component initial, final = 0.0328182 8.14348e-07 Final line search alpha, max atom move = 1 8.14348e-07 Iterations, force evaluations = 824 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.323 | 12.323 | 12.323 | 0.0 | 97.71 Neigh | 0.012226 | 0.012226 | 0.012226 | 0.0 | 0.10 Comm | 0.072442 | 0.072442 | 0.072442 | 0.0 | 0.57 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.01 Other | | 0.2033 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146890 ave 146890 max 146890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146890 Ave neighs/atom = 1266.29 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 : 1349636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349636 -3.0456213 -3.0456213 7.4745895 -1.2208998 0.83835777 22.806311 -3.0456213 0 1349700 -3.0458123 -3.0458123 -0.1877117 -0.58817858 -0.68329002 0.70833349 -3.0458123 0 1349800 -3.0458198 -3.0458198 -0.046201153 -0.2069886 0.30908968 -0.24070455 -3.0458198 0 1349900 -3.0458204 -3.0458204 0.030018365 -0.030422774 0.05717344 0.06330443 -3.0458204 0 1350000 -3.0458205 -3.0458205 -0.024190866 -0.026133091 -0.021732777 -0.024706731 -3.0458205 0 1350100 -3.0458205 -3.0458205 -0.00021150136 0.007582349 0.000729394 -0.0089462471 -3.0458205 0 1350200 -3.0458205 -3.0458205 -0.00091140601 -0.0009239965 -0.00032090007 -0.0014893215 -3.0458205 0 1350300 -3.0458205 -3.0458205 -4.429881e-05 -0.00013265606 -6.5443051e-05 6.5202685e-05 -3.0458205 0 1350342 -3.0458205 -3.0458205 -1.7588378e-08 4.487043e-07 -6.8602797e-07 1.8455853e-07 -3.0458205 0 Loop time of 10.7802 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 = -3.0456212603 -3.04582052035 -3.04582052035 Force two-norm initial, final = 0.0324187 3.3558e-08 Force max component initial, final = 0.0312693 6.58488e-09 Final line search alpha, max atom move = 0.5 3.29244e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.534 | 10.534 | 10.534 | 0.0 | 97.72 Neigh | 0.010299 | 0.010299 | 0.010299 | 0.0 | 0.10 Comm | 0.061757 | 0.061757 | 0.061757 | 0.0 | 0.57 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.01 Other | | 0.1734 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15287 ave 15287 max 15287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146830 ave 146830 max 146830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146830 Ave neighs/atom = 1265.78 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 : 1350342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350342 -3.0440539 -3.0440539 6.6526477 -1.3908952 0.79267457 20.556164 -3.0440539 0 1350400 -3.0442141 -3.0442141 -0.24453978 -0.52410946 -0.38659849 0.17708861 -3.0442141 0 1350500 -3.0442159 -3.0442159 0.042644445 0.02701735 0.035420364 0.065495622 -3.0442159 0 1350600 -3.0442159 -3.0442159 0.01898322 0.023690366 0.028099449 0.0051598448 -3.0442159 0 1350700 -3.0442159 -3.0442159 0.00020809251 -0.0016570352 0.0019010098 0.00038030289 -3.0442159 0 1350719 -3.0442159 -3.0442159 -5.6522637e-06 -0.00017788079 0.00019972907 -3.8805071e-05 -3.0442159 0 Loop time of 5.81173 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04405393958 -3.04421592687 -3.04421592687 Force two-norm initial, final = 0.0292394 4.84249e-07 Force max component initial, final = 0.0281979 2.74087e-07 Final line search alpha, max atom move = 0.5 1.37044e-07 Iterations, force evaluations = 377 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6712 | 5.6712 | 5.6712 | 0.0 | 97.58 Neigh | 0.012076 | 0.012076 | 0.012076 | 0.0 | 0.21 Comm | 0.034069 | 0.034069 | 0.034069 | 0.0 | 0.59 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.01 Other | | 0.09388 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146722 ave 146722 max 146722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146722 Ave neighs/atom = 1264.84 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 : 1350719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350719 -3.0427225 -3.0427225 5.705366 -1.3835216 0.72310949 17.77651 -3.0427225 0 1350800 -3.0428424 -3.0428424 0.17439407 0.12267846 -0.044136494 0.44464025 -3.0428424 0 1350900 -3.0428438 -3.0428438 -0.24602574 -0.27117344 -0.41834124 -0.04856254 -3.0428438 0 1351000 -3.0428441 -3.0428441 0.051249059 0.031534698 0.062704116 0.059508364 -3.0428441 0 1351100 -3.0428443 -3.0428443 -0.0055800241 -0.0089617996 0.000122216 -0.0079004886 -3.0428443 0 1351200 -3.0428443 -3.0428443 0.00033193847 -0.00019687057 0.0012924899 -9.9803937e-05 -3.0428443 0 1351300 -3.0428443 -3.0428443 0.00014416478 0.00011479978 0.00013877394 0.00017892063 -3.0428443 0 1351400 -3.0428443 -3.0428443 9.1939961e-07 2.4278792e-08 -2.9821377e-06 5.7160577e-06 -3.0428443 0 1351430 -3.0428443 -3.0428443 -3.7237163e-09 5.235265e-07 -1.4928154e-06 9.5811772e-07 -3.0428443 0 Loop time of 10.8602 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 = -3.04272248613 -3.04284426712 -3.04284426712 Force two-norm initial, final = 0.0252992 2.83018e-09 Force max component initial, final = 0.0243959 2.04942e-09 Final line search alpha, max atom move = 0.5 1.02471e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.609 | 10.609 | 10.609 | 0.0 | 97.69 Neigh | 0.012214 | 0.012214 | 0.012214 | 0.0 | 0.11 Comm | 0.062736 | 0.062736 | 0.062736 | 0.0 | 0.58 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.01 Other | | 0.1752 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146590 ave 146590 max 146590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146590 Ave neighs/atom = 1263.71 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 : 1351430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351430 -3.0416304 -3.0416304 4.6859354 -1.2743456 0.60583069 14.726321 -3.0416304 0 1351500 -3.0417112 -3.0417112 0.41060695 0.87857103 0.84010215 -0.48685233 -3.0417112 0 1351600 -3.0417146 -3.0417146 -0.069437712 -0.14460945 -0.1023191 0.038615413 -3.0417146 0 1351700 -3.041715 -3.041715 0.0091669928 -0.015407416 0.076462449 -0.033554055 -3.041715 0 1351800 -3.0417151 -3.0417151 -0.049077145 -0.080161965 -0.071813969 0.0047445005 -3.0417151 0 1351900 -3.0417151 -3.0417151 0.0022998856 2.2969396e-05 0.0012494161 0.0056272714 -3.0417151 0 1352000 -3.0417151 -3.0417151 0.0032963925 0.0041773143 0.0045459753 0.001165888 -3.0417151 0 1352100 -3.0417151 -3.0417151 -2.5915798e-05 4.8667721e-06 -1.0259653e-05 -7.2354512e-05 -3.0417151 0 1352137 -3.0417151 -3.0417151 -1.2537072e-08 9.1323544e-07 -8.602511e-07 -9.059556e-08 -3.0417151 0 Loop time of 10.7954 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 = -3.0416304151 -3.0417151049 -3.0417151049 Force two-norm initial, final = 0.0209714 1.22713e-08 Force max component initial, final = 0.020218 2.58181e-09 Final line search alpha, max atom move = 0.5 1.29091e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.546 | 10.546 | 10.546 | 0.0 | 97.69 Neigh | 0.012025 | 0.012025 | 0.012025 | 0.0 | 0.11 Comm | 0.062401 | 0.062401 | 0.062401 | 0.0 | 0.58 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.01 Other | | 0.1737 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146498 ave 146498 max 146498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146498 Ave neighs/atom = 1262.91 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 : 1352137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352137 -3.0407734 -3.0407734 3.6624967 -1.0841446 0.4751071 11.596528 -3.0407734 0 1352200 -3.0408265 -3.0408265 0.47005212 1.1779731 -0.096543322 0.32872662 -3.0408265 0 1352300 -3.040827 -3.040827 -0.10282369 -0.20483176 -0.04075317 -0.062886145 -3.040827 0 1352400 -3.040827 -3.040827 -0.00020830902 0.00034387674 -0.00023589711 -0.00073290668 -3.040827 0 1352492 -3.040827 -3.040827 -1.8841686e-06 -2.5661681e-06 -2.2018877e-06 -8.8444979e-07 -3.040827 0 Loop time of 5.40281 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 = -3.04077338268 -3.04082701932 -3.04082701932 Force two-norm initial, final = 0.0165266 1.5961e-07 Force max component initial, final = 0.0159264 3.09494e-08 Final line search alpha, max atom move = 0.5 1.54747e-08 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2758 | 5.2758 | 5.2758 | 0.0 | 97.65 Neigh | 0.008095 | 0.008095 | 0.008095 | 0.0 | 0.15 Comm | 0.031533 | 0.031533 | 0.031533 | 0.0 | 0.58 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.00 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Other | | 0.08705 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146484 ave 146484 max 146484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146484 Ave neighs/atom = 1262.79 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 : 1352492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352492 -3.0401445 -3.0401445 2.6823791 -0.832976 0.35198506 8.5281282 -3.0401445 0 1352500 -3.0401651 -3.0401651 0.65386281 0.44994903 0.33162839 1.180011 -3.0401651 0 1352600 -3.0401741 -3.0401741 0.094016726 0.057670958 0.30969778 -0.08531856 -3.0401741 0 1352700 -3.0401743 -3.0401743 -0.00022761105 -0.0041793194 0.021037846 -0.01754136 -3.0401743 0 1352800 -3.0401744 -3.0401744 -0.0041019259 -0.0072785401 0.01229718 -0.017324418 -3.0401744 0 1352900 -3.0401744 -3.0401744 -6.5531379e-05 0.00014860152 -0.00014353067 -0.00020166499 -3.0401744 0 1353000 -3.0401744 -3.0401744 -8.3803596e-05 0.00021912249 -0.00020126594 -0.00026926734 -3.0401744 0 1353100 -3.0401744 -3.0401744 -8.7831298e-06 2.040738e-05 -1.6714047e-05 -3.0042722e-05 -3.0401744 0 1353200 -3.0401744 -3.0401744 5.5772525e-07 7.6308848e-07 2.0264319e-07 7.0744409e-07 -3.0401744 0 1353300 -3.0401744 -3.0401744 1.1422229e-07 5.5012975e-08 1.9650608e-07 9.1147826e-08 -3.0401744 0 1353400 -3.0401744 -3.0401744 1.4073032e-09 1.8363531e-10 2.3092869e-09 1.7289875e-09 -3.0401744 0 1353428 -3.0401744 -3.0401744 5.0191623e-10 -2.1308262e-10 1.0165053e-09 7.0232604e-10 -3.0401744 0 Loop time of 14.2905 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04014454289 -3.04017436817 -3.04017436817 Force two-norm initial, final = 0.0121622 1.79952e-12 Force max component initial, final = 0.0117155 1.39668e-12 Final line search alpha, max atom move = 1 1.39668e-12 Iterations, force evaluations = 936 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.968 | 13.968 | 13.968 | 0.0 | 97.74 Neigh | 0.0081494 | 0.0081494 | 0.0081494 | 0.0 | 0.06 Comm | 0.082237 | 0.082237 | 0.082237 | 0.0 | 0.58 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.01 Other | | 0.2306 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146445 ave 146445 max 146445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146445 Ave neighs/atom = 1262.46 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 : 1353428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353428 -3.0397377 -3.0397377 1.7385971 -0.54051318 0.23093006 5.5253743 -3.0397377 0 1353500 -3.0397507 -3.0397507 0.047033796 0.074463811 -0.1263747 0.19301227 -3.0397507 0 1353600 -3.0397509 -3.0397509 -0.020686598 -0.082103736 0.077783564 -0.057739623 -3.0397509 0 1353700 -3.0397509 -3.0397509 0.00069038282 0.0015214459 -0.0023098589 0.0028595615 -3.0397509 0 1353782 -3.0397509 -3.0397509 -1.9655665e-06 8.6621952e-05 -6.273412e-05 -2.9784532e-05 -3.0397509 0 Loop time of 5.40814 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 = -3.03973767666 -3.03975094093 -3.03975094093 Force two-norm initial, final = 0.00789009 1.63605e-07 Force max component initial, final = 0.00759204 1.19039e-07 Final line search alpha, max atom move = 0.5 5.95194e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2854 | 5.2854 | 5.2854 | 0.0 | 97.73 Neigh | 0.0040591 | 0.0040591 | 0.0040591 | 0.0 | 0.08 Comm | 0.031279 | 0.031279 | 0.031279 | 0.0 | 0.58 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Other | | 0.08701 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146433 ave 146433 max 146433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146433 Ave neighs/atom = 1262.35 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353782 -3.0395482 -3.0395482 0.81146695 -0.2526445 0.10619894 2.5808464 -3.0395482 0 1353800 -3.0395514 -3.0395514 -0.012319327 -0.054565011 0.14437809 -0.12677106 -3.0395514 0 1353900 -3.0395519 -3.0395519 0.0082319621 0.075554804 -0.006612834 -0.044246083 -3.0395519 0 1354000 -3.039552 -3.039552 0.032437665 0.038009093 0.011647301 0.047656602 -3.039552 0 1354100 -3.039552 -3.039552 0.00038042502 -0.00061597215 0.0012094113 0.00054783589 -3.039552 0 1354200 -3.039552 -3.039552 3.7482917e-05 -0.00017104138 4.5331606e-05 0.00023815853 -3.039552 0 1354300 -3.039552 -3.039552 2.3015833e-05 -4.1144979e-05 3.4081176e-05 7.6111301e-05 -3.039552 0 1354397 -3.039552 -3.039552 9.9906348e-06 1.6818842e-05 6.9257925e-06 6.2272703e-06 -3.039552 0 Loop time of 9.35405 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 = -3.03954823756 -3.03955199898 -3.03955199898 Force two-norm initial, final = 0.00371808 2.72263e-08 Force max component initial, final = 0.00354664 2.31143e-08 Final line search alpha, max atom move = 1 2.31143e-08 Iterations, force evaluations = 615 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1475 | 9.1475 | 9.1475 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053658 | 0.053658 | 0.053658 | 0.0 | 0.57 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.01 Other | | 0.1521 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146510 ave 146510 max 146510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146510 Ave neighs/atom = 1263.02 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 : 1354397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354397 -3.0395738 -3.0395738 -0.082997293 0.039086075 -0.01316671 -0.27491124 -3.0395738 0 1354400 -3.0395745 -3.0395745 -0.018643891 -0.40851448 0.38846283 -0.035880029 -3.0395745 0 1354500 -3.0395748 -3.0395748 -0.011561111 0.0084051169 -0.03809369 -0.0049947606 -3.0395748 0 1354600 -3.0395748 -3.0395748 -0.015401864 0.0042462512 -0.046342123 -0.00410972 -3.0395748 0 1354700 -3.0395748 -3.0395748 -5.6788087e-05 -4.1109938e-05 -9.7584712e-05 -3.1669611e-05 -3.0395748 0 1354752 -3.0395748 -3.0395748 -3.0908893e-07 -8.2607021e-07 -8.2074682e-08 -1.9121887e-08 -3.0395748 0 Loop time of 5.40194 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 = -3.03957376614 -3.03957484836 -3.03957484836 Force two-norm initial, final = 0.000672704 8.64031e-08 Force max component initial, final = 0.000377812 1.82794e-08 Final line search alpha, max atom move = 0.5 9.1397e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2834 | 5.2834 | 5.2834 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030844 | 0.030844 | 0.030844 | 0.0 | 0.57 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Other | | 0.08724 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146513 ave 146513 max 146513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146513 Ave neighs/atom = 1263.04 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 : 1354752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354752 -3.0398149 -3.0398149 -0.96142289 0.30985268 -0.13123835 -3.062883 -3.0398149 0 1354800 -3.0398196 -3.0398196 -0.015890913 -0.014778325 0.026675202 -0.059569617 -3.0398196 0 1354900 -3.0398199 -3.0398199 -0.011928764 -0.0138823 -0.089656223 0.067752232 -3.0398199 0 1355000 -3.0398199 -3.0398199 -0.00039607706 -0.0080348918 0.0026399379 0.0042067227 -3.0398199 0 1355100 -3.0398199 -3.0398199 -0.0030951002 -0.0052288374 -0.0013114377 -0.0027450255 -3.0398199 0 1355200 -3.0398199 -3.0398199 0.0001277952 0.00024211815 9.8375077e-05 4.2892362e-05 -3.0398199 0 1355300 -3.0398199 -3.0398199 -0.00011591888 -0.00017680043 -0.00016571091 -5.2452791e-06 -3.0398199 0 1355400 -3.0398199 -3.0398199 7.5216162e-06 6.3608939e-06 6.4991628e-06 9.7047919e-06 -3.0398199 0 1355466 -3.0398199 -3.0398199 -1.7895035e-08 -5.3190055e-08 1.7543094e-08 -1.8038144e-08 -3.0398199 0 Loop time of 10.8891 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 = -3.03981488116 -3.03981989098 -3.03981989098 Force two-norm initial, final = 0.0043951 3.31942e-10 Force max component initial, final = 0.00420931 7.60496e-11 Final line search alpha, max atom move = 0.5 3.80248e-11 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.649 | 10.649 | 10.649 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062719 | 0.062719 | 0.062719 | 0.0 | 0.58 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.01 Other | | 0.1761 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146573 ave 146573 max 146573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146573 Ave neighs/atom = 1263.56 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 : 1355466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355466 -3.0402747 -3.0402747 -1.8102393 0.57731323 -0.24235196 -5.7656793 -3.0402747 0 1355500 -3.0402883 -3.0402883 -0.41638869 -0.62949548 -0.5331561 -0.086514493 -3.0402883 0 1355600 -3.0402899 -3.0402899 -0.12758282 -0.09922144 -0.12193354 -0.16159349 -3.0402899 0 1355700 -3.04029 -3.04029 -0.030855973 0.0035586775 0.014513227 -0.11063982 -3.04029 0 1355800 -3.0402901 -3.0402901 0.012482383 0.033192208 0.027665106 -0.023410165 -3.0402901 0 1355900 -3.0402901 -3.0402901 0.00106048 -0.028592764 0.047285709 -0.015511505 -3.0402901 0 1356000 -3.0402901 -3.0402901 -1.4112368e-05 -3.5097029e-05 -1.5237552e-05 7.9974778e-06 -3.0402901 0 1356061 -3.0402901 -3.0402901 -9.3267384e-05 2.4520558e-05 -0.00013757322 -0.00016674949 -3.0402901 0 Loop time of 9.0844 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 = -3.04027469225 -3.04029006698 -3.04029006698 Force two-norm initial, final = 0.00822944 3.01908e-07 Force max component initial, final = 0.00792312 2.29145e-07 Final line search alpha, max atom move = 1 2.29145e-07 Iterations, force evaluations = 595 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8806 | 8.8806 | 8.8806 | 0.0 | 97.76 Neigh | 0.0040851 | 0.0040851 | 0.0040851 | 0.0 | 0.04 Comm | 0.052051 | 0.052051 | 0.052051 | 0.0 | 0.57 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.01 Other | | 0.1469 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146576 ave 146576 max 146576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146576 Ave neighs/atom = 1263.59 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356061 -3.0409584 -3.0409584 -2.6413482 0.80504136 -0.3441059 -8.38498 -3.0409584 0 1356100 -3.0409872 -3.0409872 -0.31814429 -0.55793981 -0.70336912 0.30687606 -3.0409872 0 1356200 -3.04099 -3.04099 -0.035643438 -0.22452283 -0.2109864 0.32857891 -3.04099 0 1356300 -3.0409904 -3.0409904 0.013423334 -0.023253865 0.0017230146 0.061800853 -3.0409904 0 1356400 -3.0409904 -3.0409904 0.031065431 0.031812224 -0.0022399896 0.06362406 -3.0409904 0 1356500 -3.0409905 -3.0409905 0.013992797 0.04846394 -0.0090443627 0.0025588128 -3.0409905 0 1356600 -3.0409905 -3.0409905 -0.00092006794 -0.0079405406 0.011222388 -0.0060420511 -3.0409905 0 1356700 -3.0409905 -3.0409905 1.1050584e-05 -0.00010665394 0.00052504517 -0.00038523948 -3.0409905 0 1356765 -3.0409905 -3.0409905 2.4208566e-05 -0.00012847053 0.0001539064 4.7189834e-05 -3.0409905 0 Loop time of 10.747 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 = -3.04095835492 -3.04099046947 -3.04099046947 Force two-norm initial, final = 0.0119527 3.43039e-07 Force max component initial, final = 0.0115208 2.11423e-07 Final line search alpha, max atom move = 0.5 1.05712e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.507 | 10.507 | 10.507 | 0.0 | 97.76 Neigh | 0.0040588 | 0.0040588 | 0.0040588 | 0.0 | 0.04 Comm | 0.0618 | 0.0618 | 0.0618 | 0.0 | 0.58 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.01 Other | | 0.1735 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146740 ave 146740 max 146740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146740 Ave neighs/atom = 1265 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356765 -3.0418726 -3.0418726 -3.4641131 0.99451605 -0.44770658 -10.939149 -3.0418726 0 1356800 -3.0419245 -3.0419245 0.22761068 0.23242351 0.56029983 -0.10989131 -3.0419245 0 1356900 -3.0419272 -3.0419272 -0.030456884 -0.014826392 0.015757793 -0.092302052 -3.0419272 0 1357000 -3.0419276 -3.0419276 -0.036827636 -0.0098243221 -0.011488678 -0.089169909 -3.0419276 0 1357100 -3.0419276 -3.0419276 0.0049818532 0.0012407818 0.0062468487 0.0074579292 -3.0419276 0 1357200 -3.0419276 -3.0419276 -0.0011499708 -0.0029914049 0.00026734276 -0.00072585017 -3.0419276 0 1357228 -3.0419276 -3.0419276 0.00019273703 -0.00023501183 -5.5038349e-05 0.00086826126 -3.0419276 0 Loop time of 7.07623 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 = -3.04187255091 -3.04192756066 -3.04192756066 Force two-norm initial, final = 0.0155821 1.26811e-06 Force max component initial, final = 0.0150269 1.19272e-06 Final line search alpha, max atom move = 1 1.19272e-06 Iterations, force evaluations = 463 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9168 | 6.9168 | 6.9168 | 0.0 | 97.75 Neigh | 0.0039959 | 0.0039959 | 0.0039959 | 0.0 | 0.06 Comm | 0.040743 | 0.040743 | 0.040743 | 0.0 | 0.58 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.01 Other | | 0.114 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146754 ave 146754 max 146754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146754 Ave neighs/atom = 1265.12 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 : 1357228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357228 -3.0430229 -3.0430229 -4.2877194 1.1061045 -0.55530342 -13.413959 -3.0430229 0 1357300 -3.0431028 -3.0431028 -0.48695789 -0.84391608 -0.43664774 -0.18030985 -3.0431028 0 1357400 -3.0431054 -3.0431054 0.043799399 -0.060164561 0.25222367 -0.060660908 -3.0431054 0 1357500 -3.0431061 -3.0431061 -0.023182261 -0.045051369 0.11384559 -0.138341 -3.0431061 0 1357600 -3.0431064 -3.0431064 0.053037061 -0.001712977 0.087414127 0.073410032 -3.0431064 0 1357700 -3.0431065 -3.0431065 -0.036518463 -0.053557474 -0.0024904458 -0.053507469 -3.0431065 0 1357800 -3.0431065 -3.0431065 0.0034997632 -0.0030154745 0.0078446531 0.0056701111 -3.0431065 0 1357900 -3.0431065 -3.0431065 -0.00072757459 -2.9114497e-06 -0.0011783694 -0.0010014429 -3.0431065 0 1357934 -3.0431065 -3.0431065 -8.876572e-06 -7.7420443e-06 -1.1976632e-05 -6.9110393e-06 -3.0431065 0 Loop time of 10.812 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 = -3.04302288239 -3.04310650184 -3.04310650184 Force two-norm initial, final = 0.0190911 3.14139e-07 Force max component initial, final = 0.0184213 6.52663e-08 Final line search alpha, max atom move = 0.5 3.26331e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.571 | 10.571 | 10.571 | 0.0 | 97.77 Neigh | 0.0040219 | 0.0040219 | 0.0040219 | 0.0 | 0.04 Comm | 0.062272 | 0.062272 | 0.062272 | 0.0 | 0.58 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.01 Other | | 0.1739 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146894 ave 146894 max 146894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146894 Ave neighs/atom = 1266.33 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 : 1357934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357934 -3.0444106 -3.0444106 -5.0596889 1.1531689 -0.63544079 -15.696795 -3.0444106 0 1358000 -3.0445256 -3.0445256 0.24734425 1.1437909 0.78261811 -1.1843763 -3.0445256 0 1358100 -3.0445271 -3.0445271 0.008518827 -0.0048856098 -0.019304952 0.049747043 -3.0445271 0 1358200 -3.0445271 -3.0445271 0.031071249 0.012868962 -0.002380271 0.082725057 -3.0445271 0 1358300 -3.0445271 -3.0445271 -9.5721789e-05 -0.00070526503 0.00034920824 6.8891428e-05 -3.0445271 0 1358324 -3.0445271 -3.0445271 1.1758203e-05 -7.2814104e-06 -3.8674596e-05 8.1230616e-05 -3.0445271 0 Loop time of 5.88484 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04441063458 -3.04452714652 -3.04452714652 Force two-norm initial, final = 0.0223255 4.15259e-07 Force max component initial, final = 0.0215487 1.11516e-07 Final line search alpha, max atom move = 0.5 5.57578e-08 Iterations, force evaluations = 390 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7512 | 5.7512 | 5.7512 | 0.0 | 97.73 Neigh | 0.0040991 | 0.0040991 | 0.0040991 | 0.0 | 0.07 Comm | 0.034027 | 0.034027 | 0.034027 | 0.0 | 0.58 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Other | | 0.09509 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146978 ave 146978 max 146978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146978 Ave neighs/atom = 1267.05 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 : 1358324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358324 -3.0460258 -3.0460258 -5.7546503 1.0947126 -0.67940711 -17.679256 -3.0460258 0 1358400 -3.0461728 -3.0461728 -0.70645798 -1.2789985 -0.29632033 -0.54405506 -3.0461728 0 1358500 -3.0461762 -3.0461762 0.46829564 0.29092557 0.60626485 0.50769651 -3.0461762 0 1358600 -3.0461764 -3.0461764 -0.044731447 0.030100076 -0.061938243 -0.10235617 -3.0461764 0 1358700 -3.0461764 -3.0461764 0.011752068 0.029375859 -0.0017852671 0.0076656123 -3.0461764 0 1358800 -3.0461764 -3.0461764 -0.00019090791 0.00067762512 -0.00044323181 -0.00080711705 -3.0461764 0 1358900 -3.0461764 -3.0461764 -3.6127691e-06 1.2143353e-05 -2.8953385e-05 5.9717248e-06 -3.0461764 0 1359000 -3.0461764 -3.0461764 2.044093e-06 2.4665611e-06 1.4037011e-06 2.2620166e-06 -3.0461764 0 1359002 -3.0461764 -3.0461764 -1.2546244e-06 2.331326e-06 -4.1858138e-06 -1.9093854e-06 -3.0461764 0 Loop time of 10.3758 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04602584349 -3.0461764443 -3.0461764443 Force two-norm initial, final = 0.0251282 7.64001e-09 Force max component initial, final = 0.0242603 5.74163e-09 Final line search alpha, max atom move = 0.5 2.87082e-09 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.139 | 10.139 | 10.139 | 0.0 | 97.72 Neigh | 0.0080731 | 0.0080731 | 0.0080731 | 0.0 | 0.08 Comm | 0.059772 | 0.059772 | 0.059772 | 0.0 | 0.58 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.01 Other | | 0.1682 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146939 ave 146939 max 146939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146939 Ave neighs/atom = 1266.72 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 : 1359002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359002 -3.0478367 -3.0478367 -6.2934118 0.91629058 -0.67182814 -19.124698 -3.0478367 0 1359100 -3.0480162 -3.0480162 -0.07780594 -0.092853841 -0.023695432 -0.11686855 -3.0480162 0 1359200 -3.0480166 -3.0480166 -0.072690673 -0.13144215 -0.05797002 -0.028659853 -3.0480166 0 1359300 -3.0480167 -3.0480167 -0.037746759 -0.023969962 -0.082709129 -0.0065611856 -3.0480167 0 1359400 -3.0480167 -3.0480167 -0.019962359 0.00032960828 -0.0375886 -0.022628086 -3.0480167 0 1359500 -3.0480167 -3.0480167 0.0068433092 0.00092324412 0.004655221 0.014951463 -3.0480167 0 1359600 -3.0480167 -3.0480167 0.0013352944 -0.0012395353 9.7665051e-05 0.0051477536 -3.0480167 0 1359700 -3.0480167 -3.0480167 -0.00066684769 -0.0010832589 -0.00026120309 -0.00065608105 -3.0480167 0 1359800 -3.0480167 -3.0480167 0.00023985237 0.00055241519 -0.0001464978 0.00031363974 -3.0480167 0 1359900 -3.0480167 -3.0480167 -5.6591998e-05 -1.5833265e-05 -0.00010285292 -5.1089812e-05 -3.0480167 0 1360000 -3.0480167 -3.0480167 -6.5746694e-06 2.5594513e-05 7.1625209e-05 -0.00011694373 -3.0480167 0 1360039 -3.0480167 -3.0480167 -2.0096084e-05 3.5821461e-05 -9.4181613e-05 -1.928099e-06 -3.0480167 0 Loop time of 15.8804 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 = -3.04783670166 -3.04801671614 -3.04801671614 Force two-norm initial, final = 0.027168 1.45101e-07 Force max component initial, final = 0.0262317 1.29125e-07 Final line search alpha, max atom move = 1 1.29125e-07 Iterations, force evaluations = 1037 2069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.52 | 15.52 | 15.52 | 0.0 | 97.73 Neigh | 0.01201 | 0.01201 | 0.01201 | 0.0 | 0.08 Comm | 0.091359 | 0.091359 | 0.091359 | 0.0 | 0.58 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.01 Other | | 0.2559 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147086 ave 147086 max 147086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147086 Ave neighs/atom = 1267.98 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 : 1360039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360039 -3.0497723 -3.0497723 -6.5674504 0.61248234 -0.59262966 -19.722204 -3.0497723 0 1360100 -3.0499508 -3.0499508 -1.0201651 -0.074532864 -1.4661747 -1.5197877 -3.0499508 0 1360200 -3.0499636 -3.0499636 0.58220869 -0.034862694 0.81791128 0.96357749 -3.0499636 0 1360300 -3.049967 -3.049967 -0.24783964 -0.32650065 -0.23518519 -0.18183308 -3.049967 0 1360400 -3.0499674 -3.0499674 0.01396088 0.0049969813 -0.001988845 0.038874503 -3.0499674 0 1360500 -3.0499674 -3.0499674 0.011611706 0.016372061 0.0028175996 0.015645456 -3.0499674 0 1360600 -3.0499674 -3.0499674 0.00090671716 0.0011702963 0.0006766296 0.00087322561 -3.0499674 0 1360700 -3.0499674 -3.0499674 0.00046958396 0.00063856421 0.00035383135 0.00041635633 -3.0499674 0 1360750 -3.0499674 -3.0499674 3.8277322e-07 -4.1530949e-05 7.9202792e-05 -3.6523524e-05 -3.0499674 0 Loop time of 10.8652 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 = -3.04977232638 -3.0499674145 -3.0499674145 Force two-norm initial, final = 0.0280052 1.72008e-07 Force max component initial, final = 0.0270379 1.08534e-07 Final line search alpha, max atom move = 0.5 5.42672e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.618 | 10.618 | 10.618 | 0.0 | 97.73 Neigh | 0.0081367 | 0.0081367 | 0.0081367 | 0.0 | 0.07 Comm | 0.062664 | 0.062664 | 0.062664 | 0.0 | 0.58 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.01 Other | | 0.175 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147102 ave 147102 max 147102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147102 Ave neighs/atom = 1268.12 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 : 1360750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360750 -3.0517007 -3.0517007 -6.4045953 0.13925773 -0.36909497 -18.983949 -3.0517007 0 1360800 -3.0518753 -3.0518753 -0.76391695 -0.95724424 -0.022754762 -1.3117518 -3.0518753 0 1360900 -3.0518837 -3.0518837 -0.51109838 -0.65492008 -0.42559499 -0.45278008 -3.0518837 0 1361000 -3.0518843 -3.0518843 -0.030839277 -0.034426428 -0.079504094 0.021412691 -3.0518843 0 1361100 -3.0518844 -3.0518844 -0.0017479497 -0.012553729 -0.063526186 0.070836066 -3.0518844 0 1361200 -3.0518844 -3.0518844 0.0079224123 0.020755633 0.018151004 -0.0151394 -3.0518844 0 1361300 -3.0518844 -3.0518844 0.00015641642 0.00015833449 0.00011816382 0.00019275095 -3.0518844 0 1361400 -3.0518844 -3.0518844 -2.7250972e-06 -5.7409724e-06 -3.8780371e-06 1.4437179e-06 -3.0518844 0 1361500 -3.0518844 -3.0518844 -5.2063067e-08 6.7051003e-07 -1.3943975e-06 5.6769829e-07 -3.0518844 0 1361563 -3.0518844 -3.0518844 -1.5189883e-06 1.8643383e-08 -4.2027862e-06 -3.7282224e-07 -3.0518844 0 Loop time of 12.4566 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 = -3.05170067572 -3.05188441294 -3.05188441294 Force two-norm initial, final = 0.0269526 5.83954e-09 Force max component initial, final = 0.0260128 5.75647e-09 Final line search alpha, max atom move = 1 5.75647e-09 Iterations, force evaluations = 813 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.175 | 12.175 | 12.175 | 0.0 | 97.74 Neigh | 0.0080442 | 0.0080442 | 0.0080442 | 0.0 | 0.06 Comm | 0.071384 | 0.071384 | 0.071384 | 0.0 | 0.57 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.01 Other | | 0.2008 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147158 ave 147158 max 147158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147158 Ave neighs/atom = 1268.6 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 : 1361563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361563 -3.0534134 -3.0534134 -5.5997273 -0.48523915 0.046773633 -16.360716 -3.0534134 0 1361600 -3.053543 -3.053543 -0.5833553 -1.295041 -0.39100717 -0.064017706 -3.053543 0 1361700 -3.0535518 -3.0535518 0.48664702 0.80173179 0.41889329 0.23931596 -3.0535518 0 1361800 -3.0535522 -3.0535522 0.14979718 0.17535936 0.097337617 0.17669457 -3.0535522 0 1361900 -3.0535523 -3.0535523 0.034127076 0.03674673 0.042541907 0.02309259 -3.0535523 0 1362000 -3.0535523 -3.0535523 -0.023066485 -0.053188005 0.0011532333 -0.017164684 -3.0535523 0 1362100 -3.0535523 -3.0535523 -0.00018196344 -0.000349329 -7.4361972e-06 -0.00018912513 -3.0535523 0 1362200 -3.0535523 -3.0535523 -4.3800315e-06 -1.1007525e-05 3.4866723e-06 -5.6192415e-06 -3.0535523 0 1362269 -3.0535523 -3.0535523 -1.0497478e-09 -1.6307454e-09 -1.6081888e-09 8.9690797e-11 -3.0535523 0 Loop time of 10.8265 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 = -3.0534134168 -3.05355232184 -3.05355232184 Force two-norm initial, final = 0.0232536 1.13422e-10 Force max component initial, final = 0.0224078 3.34486e-11 Final line search alpha, max atom move = 0.5 1.67243e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.585 | 10.585 | 10.585 | 0.0 | 97.77 Neigh | 0.004097 | 0.004097 | 0.004097 | 0.0 | 0.04 Comm | 0.061985 | 0.061985 | 0.061985 | 0.0 | 0.57 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.01 Other | | 0.1741 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147286 ave 147286 max 147286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147286 Ave neighs/atom = 1269.71 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362269 -3.0546446 -3.0546446 -3.980272 -1.1913729 0.67806166 -11.427505 -3.0546446 0 1362300 -3.0547113 -3.0547113 -0.37565087 -0.38926857 -0.72403778 -0.013646258 -3.0547113 0 1362400 -3.0547162 -3.0547162 -0.10212851 0.014711868 -0.087869416 -0.23322799 -3.0547162 0 1362500 -3.0547167 -3.0547167 0.024483229 0.027775881 0.079719604 -0.034045799 -3.0547167 0 1362600 -3.0547169 -3.0547169 0.071706228 0.069746757 0.044204141 0.10116779 -3.0547169 0 1362700 -3.0547169 -3.0547169 0.0094510165 0.012344251 0.01055938 0.0054494185 -3.0547169 0 1362800 -3.0547169 -3.0547169 -0.00048466852 -0.0038213036 -0.0025105964 0.0048778945 -3.0547169 0 1362900 -3.0547169 -3.0547169 -0.0004337097 -0.0001690127 -0.00025352479 -0.0008785916 -3.0547169 0 1363000 -3.0547169 -3.0547169 -4.2044278e-05 4.2187703e-06 -3.6792729e-05 -9.3558875e-05 -3.0547169 0 1363100 -3.0547169 -3.0547169 -4.6373247e-06 -1.8899769e-05 -2.4329158e-06 7.4207109e-06 -3.0547169 0 1363200 -3.0547169 -3.0547169 -1.6558403e-06 -1.2793645e-06 -2.2473051e-06 -1.4408512e-06 -3.0547169 0 1363300 -3.0547169 -3.0547169 -2.1492901e-07 1.1527742e-07 -1.0116272e-06 2.515628e-07 -3.0547169 0 1363313 -3.0547169 -3.0547169 3.9568662e-07 5.5062415e-07 4.0635559e-08 5.9580016e-07 -3.0547169 0 Loop time of 16.026 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 = -3.05464457934 -3.05471690158 -3.05471690158 Force two-norm initial, final = 0.016393 1.22111e-09 Force max component initial, final = 0.0156451 8.15742e-10 Final line search alpha, max atom move = 1 8.15742e-10 Iterations, force evaluations = 1044 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.672 | 15.672 | 15.672 | 0.0 | 97.79 Neigh | 0.0040839 | 0.0040839 | 0.0040839 | 0.0 | 0.03 Comm | 0.091575 | 0.091575 | 0.091575 | 0.0 | 0.57 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.00 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.01 Other | | 0.2573 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147182 ave 147182 max 147182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147182 Ave neighs/atom = 1268.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363313 -3.0551558 -3.0551558 -1.6336528 -1.87774 1.4661724 -4.4893907 -3.0551558 0 1363400 -3.0551753 -3.0551753 0.040400043 0.13942758 -0.015027006 -0.0032004501 -3.0551753 0 1363500 -3.0551757 -3.0551757 0.0018940353 0.0044771731 0.0021484786 -0.00094354563 -3.0551757 0 1363600 -3.0551757 -3.0551757 0.00033128634 0.0019953787 -0.00096588504 -3.563461e-05 -3.0551757 0 1363700 -3.0551757 -3.0551757 -2.1987186e-05 4.6619837e-05 -3.6761781e-05 -7.5819615e-05 -3.0551757 0 1363705 -3.0551757 -3.0551757 -7.5821881e-06 -1.6712554e-06 -2.1047813e-05 -2.7495616e-08 -3.0551757 0 Loop time of 6.00167 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05515583619 -3.05517566739 -3.05517566739 Force two-norm initial, final = 0.00735899 9.0435e-08 Force max component initial, final = 0.00614467 2.88035e-08 Final line search alpha, max atom move = 0.5 1.44018e-08 Iterations, force evaluations = 392 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8662 | 5.8662 | 5.8662 | 0.0 | 97.74 Neigh | 0.0039792 | 0.0039792 | 0.0039792 | 0.0 | 0.07 Comm | 0.034454 | 0.034454 | 0.034454 | 0.0 | 0.57 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.01 Other | | 0.09658 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 1363705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363705 -3.0548687 -3.0548687 1.0441132 -2.3994878 2.2589382 3.2728893 -3.0548687 0 1363800 -3.0548825 -3.0548825 0.22605951 0.18411561 0.25534956 0.23871337 -3.0548825 0 1363900 -3.0548827 -3.0548827 0.035445242 0.027109151 0.027578005 0.05164857 -3.0548827 0 1364000 -3.0548827 -3.0548827 0.0048696148 -0.0052723073 0.012822987 0.0070581645 -3.0548827 0 1364100 -3.0548827 -3.0548827 -0.0013567198 -0.0040983771 -0.00072439587 0.00075261358 -3.0548827 0 1364200 -3.0548827 -3.0548827 0.00049940903 0.0007238692 0.00061097864 0.00016337924 -3.0548827 0 1364300 -3.0548827 -3.0548827 -4.1664476e-05 -1.5009985e-05 2.607133e-05 -0.00013605477 -3.0548827 0 1364400 -3.0548827 -3.0548827 -6.6593757e-05 -0.00013099065 -5.3761662e-05 -1.5028957e-05 -3.0548827 0 1364409 -3.0548827 -3.0548827 -1.2016857e-05 -1.4329532e-05 -1.4051272e-05 -7.669768e-06 -3.0548827 0 Loop time of 10.7775 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 = -3.05486872372 -3.05488273572 -3.05488273572 Force two-norm initial, final = 0.00669598 3.84118e-08 Force max component initial, final = 0.00447916 1.96145e-08 Final line search alpha, max atom move = 0.5 9.80725e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.542 | 10.542 | 10.542 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06143 | 0.06143 | 0.06143 | 0.0 | 0.57 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.01 Other | | 0.1731 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147278 ave 147278 max 147278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147278 Ave neighs/atom = 1269.64 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 : 1364409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364409 -3.0539231 -3.0539231 3.3915492 -2.7350089 2.8375645 10.072092 -3.0539231 0 1364500 -3.0539725 -3.0539725 -0.1981405 -0.48587177 0.20403981 -0.31258954 -3.0539725 0 1364600 -3.0539728 -3.0539728 0.06351822 0.20011592 -0.029380579 0.019819315 -3.0539728 0 1364700 -3.0539728 -3.0539728 -0.018470387 -0.03062259 -0.019116502 -0.0056720692 -3.0539728 0 1364800 -3.0539728 -3.0539728 -0.00016541795 0.0002207293 -6.8673288e-05 -0.00064830986 -3.0539728 0 1364900 -3.0539728 -3.0539728 -0.00054283408 -0.00066492003 -0.0012160634 0.00025248118 -3.0539728 0 1364926 -3.0539728 -3.0539728 -0.001091304 -0.00092803266 -0.0010169923 -0.0013288872 -3.0539728 0 Loop time of 7.94156 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 = -3.05392312628 -3.05397283276 -3.05397283276 Force two-norm initial, final = 0.0153474 2.62941e-06 Force max component initial, final = 0.0137852 1.81868e-06 Final line search alpha, max atom move = 1 1.81868e-06 Iterations, force evaluations = 517 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7601 | 7.7601 | 7.7601 | 0.0 | 97.72 Neigh | 0.0079463 | 0.0079463 | 0.0079463 | 0.0 | 0.10 Comm | 0.045748 | 0.045748 | 0.045748 | 0.0 | 0.58 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.01 Other | | 0.1271 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 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 : 1364926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364926 -3.0525908 -3.0525908 4.9588569 -2.8072143 3.084527 14.599258 -3.0525908 0 1365000 -3.0526815 -3.0526815 0.24775913 -0.044880703 -0.62585499 1.4140131 -3.0526815 0 1365100 -3.0526829 -3.0526829 -0.0055402319 -0.024054696 -0.010428833 0.017862834 -3.0526829 0 1365200 -3.0526829 -3.0526829 -0.0050827425 -0.0253354 0.0022843929 0.0078027792 -3.0526829 0 1365300 -3.0526829 -3.0526829 1.522641e-05 -2.4996094e-05 8.1709043e-06 6.250442e-05 -3.0526829 0 1365372 -3.0526829 -3.0526829 4.8706724e-05 5.3714284e-05 0.0001908471 -9.844121e-05 -3.0526829 0 Loop time of 6.78505 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05259076928 -3.05268294504 -3.05268294504 Force two-norm initial, final = 0.0215208 4.11523e-07 Force max component initial, final = 0.0199853 2.61308e-07 Final line search alpha, max atom move = 0.5 1.30654e-07 Iterations, force evaluations = 446 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6282 | 6.6282 | 6.6282 | 0.0 | 97.69 Neigh | 0.0079422 | 0.0079422 | 0.0079422 | 0.0 | 0.12 Comm | 0.039032 | 0.039032 | 0.039032 | 0.0 | 0.58 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.01 Other | | 0.1093 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147286 ave 147286 max 147286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147286 Ave neighs/atom = 1269.71 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 : 1365372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365372 -3.0511339 -3.0511339 5.6048036 -2.7320856 3.00714 16.539357 -3.0511339 0 1365400 -3.0512406 -3.0512406 1.0383618 0.74836101 1.0598901 1.3068343 -3.0512406 0 1365500 -3.0512476 -3.0512476 -0.044958412 -0.17951456 0.037562578 0.0070767474 -3.0512476 0 1365600 -3.0512477 -3.0512477 -0.033219031 -0.037304817 -0.012358697 -0.04999358 -3.0512477 0 1365700 -3.0512477 -3.0512477 0.012119512 0.02526772 0.0070985812 0.0039922347 -3.0512477 0 1365800 -3.0512477 -3.0512477 -0.0025578485 -0.0066347296 0.0027725125 -0.0038113283 -3.0512477 0 1365900 -3.0512477 -3.0512477 -0.0020682862 -0.0023526652 -0.00199571 -0.0018564835 -3.0512477 0 1366000 -3.0512477 -3.0512477 -0.00086867121 -0.00085360421 -0.00088195572 -0.0008704537 -3.0512477 0 1366078 -3.0512477 -3.0512477 1.2589956e-08 -2.715629e-05 4.1624628e-06 2.3031597e-05 -3.0512477 0 Loop time of 10.816 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 = -3.05113389475 -3.05124768416 -3.05124768416 Force two-norm initial, final = 0.0241396 3.40517e-07 Force max component initial, final = 0.022648 6.75057e-08 Final line search alpha, max atom move = 0.5 3.37529e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.567 | 10.567 | 10.567 | 0.0 | 97.69 Neigh | 0.012077 | 0.012077 | 0.012077 | 0.0 | 0.11 Comm | 0.062594 | 0.062594 | 0.062594 | 0.0 | 0.58 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.01 Other | | 0.1739 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 1366078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366078 -3.0523817 -3.0523817 -4.218676 -0.69436628 0.24469911 -12.206361 -3.0523817 0 1366100 -3.0524469 -3.0524469 0.05999243 1.0274288 1.2927439 -2.1401954 -3.0524469 0 1366200 -3.052454 -3.052454 -0.20885406 0.016217859 -0.041583367 -0.60119666 -3.052454 0 1366300 -3.0524541 -3.0524541 -0.021432414 -0.010848026 -0.009523159 -0.043926056 -3.0524541 0 1366400 -3.0524542 -3.0524542 -0.0053777484 -0.0017319598 -0.0019540996 -0.012447186 -3.0524542 0 1366500 -3.0524542 -3.0524542 -0.0034299235 0.00062289592 -0.0071999181 -0.0037127483 -3.0524542 0 1366600 -3.0524542 -3.0524542 -0.0048776384 -0.0080749429 -0.0016458578 -0.0049121146 -3.0524542 0 1366700 -3.0524542 -3.0524542 -0.0019145262 0.00058181564 -0.0041366991 -0.0021886952 -3.0524542 0 1366800 -3.0524542 -3.0524542 -0.0010884913 -0.00074768423 -0.0012347034 -0.0012830861 -3.0524542 0 1366900 -3.0524542 -3.0524542 -8.7530978e-05 -0.00012704466 -4.9275952e-05 -8.6272323e-05 -3.0524542 0 1366999 -3.0524542 -3.0524542 1.20471e-06 4.4295449e-07 1.9473789e-06 1.2237967e-06 -3.0524542 0 Loop time of 14.0429 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 = -3.0523817478 -3.05245416858 -3.05245416858 Force two-norm initial, final = 0.0173571 3.28876e-09 Force max component initial, final = 0.0167204 2.6666e-09 Final line search alpha, max atom move = 1 2.6666e-09 Iterations, force evaluations = 921 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.732 | 13.732 | 13.732 | 0.0 | 97.79 Neigh | 0.0039213 | 0.0039213 | 0.0039213 | 0.0 | 0.03 Comm | 0.080323 | 0.080323 | 0.080323 | 0.0 | 0.57 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.01 Other | | 0.2254 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147446 ave 147446 max 147446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147446 Ave neighs/atom = 1271.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366999 -3.0509919 -3.0509919 5.3315627 -2.7978405 3.1773893 15.615139 -3.0509919 0 1367000 -3.0509974 -3.0509974 -3.4604347 -4.7686958 -3.1176826 -2.4949257 -3.0509974 0 1367100 -3.0510933 -3.0510933 0.046738396 0.0029934251 -0.00052693817 0.1377487 -3.0510933 0 1367200 -3.0510934 -3.0510934 -0.042823533 -0.013954938 -0.089355598 -0.025160062 -3.0510934 0 1367300 -3.0510934 -3.0510934 -0.00032242376 0.00040258954 3.8994111e-05 -0.0014088549 -3.0510934 0 1367354 -3.0510934 -3.0510934 -2.1900963e-07 -1.328139e-06 5.7111444e-06 -5.0400343e-06 -3.0510934 0 Loop time of 5.45872 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 = -3.05099192114 -3.05109337651 -3.05109337651 Force two-norm initial, final = 0.0229199 1.19659e-07 Force max component initial, final = 0.0213835 3.48882e-08 Final line search alpha, max atom move = 0.5 1.74441e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3287 | 5.3287 | 5.3287 | 0.0 | 97.62 Neigh | 0.010214 | 0.010214 | 0.010214 | 0.0 | 0.19 Comm | 0.031683 | 0.031683 | 0.031683 | 0.0 | 0.58 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Other | | 0.08768 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147118 ave 147118 max 147118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147118 Ave neighs/atom = 1268.26 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 : 1367354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367354 -3.0497549 -3.0497549 4.9160083 -2.4321013 2.7130494 14.467077 -3.0497549 0 1367400 -3.0498403 -3.0498403 -0.42652173 -0.56597114 -0.6895094 -0.024084643 -3.0498403 0 1367500 -3.0498417 -3.0498417 0.21470202 0.13160091 0.1900188 0.32248636 -3.0498417 0 1367600 -3.0498418 -3.0498418 -0.013383018 0.024744663 0.016528235 -0.08142195 -3.0498418 0 1367700 -3.0498418 -3.0498418 -0.016717636 -0.031035859 -0.032460382 0.013343333 -3.0498418 0 1367800 -3.0498419 -3.0498419 -0.0010721492 -0.00026199725 -0.0015132934 -0.0014411571 -3.0498419 0 1367900 -3.0498419 -3.0498419 -0.0010798398 -0.0001292583 -0.0021413228 -0.00096893841 -3.0498419 0 1368000 -3.0498419 -3.0498419 -0.00014292392 -3.5172262e-05 -0.00028125252 -0.00011234698 -3.0498419 0 1368077 -3.0498419 -3.0498419 1.0701283e-06 1.3771059e-05 -1.1830637e-05 1.2699629e-06 -3.0498419 0 Loop time of 11.0744 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 = -3.04975490081 -3.04984186375 -3.04984186375 Force two-norm initial, final = 0.0211414 2.72255e-08 Force max component initial, final = 0.0198178 1.8872e-08 Final line search alpha, max atom move = 0.5 9.43598e-09 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.824 | 10.824 | 10.824 | 0.0 | 97.74 Neigh | 0.008028 | 0.008028 | 0.008028 | 0.0 | 0.07 Comm | 0.063592 | 0.063592 | 0.063592 | 0.0 | 0.57 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.01 Other | | 0.1782 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147050 ave 147050 max 147050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147050 Ave neighs/atom = 1267.67 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 : 1368077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368077 -3.0487111 -3.0487111 4.210885 -1.9881883 2.207277 12.413566 -3.0487111 0 1368100 -3.048771 -3.048771 -0.46324349 -0.72487699 -0.09052966 -0.57432383 -3.048771 0 1368200 -3.0487753 -3.0487753 -0.01802427 -0.033718308 0.024823856 -0.045178357 -3.0487753 0 1368300 -3.0487754 -3.0487754 -0.0042997177 -0.0046461868 -0.0014127347 -0.0068402315 -3.0487754 0 1368400 -3.0487754 -3.0487754 -0.00033449541 -0.00022327847 -0.00064379734 -0.00013641041 -3.0487754 0 1368437 -3.0487754 -3.0487754 1.9323181e-07 3.7358073e-05 -1.5775166e-05 -2.1003211e-05 -3.0487754 0 Loop time of 5.51836 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 = -3.04871111523 -3.04877537859 -3.04877537859 Force two-norm initial, final = 0.0180893 9.00673e-08 Force max component initial, final = 0.0170101 5.12084e-08 Final line search alpha, max atom move = 0.5 2.56042e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.389 | 5.389 | 5.389 | 0.0 | 97.66 Neigh | 0.0080428 | 0.0080428 | 0.0080428 | 0.0 | 0.15 Comm | 0.032032 | 0.032032 | 0.032032 | 0.0 | 0.58 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Other | | 0.08878 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368437 -3.0478926 -3.0478926 3.3178169 -1.5324575 1.6738516 9.8120566 -3.0478926 0 1368500 -3.0479324 -3.0479324 -0.0074356979 0.090708163 0.039178145 -0.1521934 -3.0479324 0 1368600 -3.0479334 -3.0479334 -0.019149304 -0.01908272 -0.024456584 -0.013908608 -3.0479334 0 1368700 -3.0479335 -3.0479335 -0.027035909 -0.050926606 -0.022021404 -0.0081597169 -3.0479335 0 1368797 -3.0479335 -3.0479335 -2.9070883e-06 -5.9626493e-06 2.4894875e-06 -5.2481031e-06 -3.0479335 0 Loop time of 5.51352 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 = -3.04789261945 -3.0479334814 -3.0479334814 Force two-norm initial, final = 0.0142777 5.00639e-07 Force max component initial, final = 0.013449 1.15567e-07 Final line search alpha, max atom move = 0.5 5.77834e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3849 | 5.3849 | 5.3849 | 0.0 | 97.67 Neigh | 0.0081959 | 0.0081959 | 0.0081959 | 0.0 | 0.15 Comm | 0.031799 | 0.031799 | 0.031799 | 0.0 | 0.58 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.01 Other | | 0.08823 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 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 : 1368797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368797 -3.0473129 -3.0473129 2.34395 -1.079542 1.1539889 6.9574031 -3.0473129 0 1368800 -3.0473156 -3.0473156 3.0596541 1.7172024 0.46458497 6.9971749 -3.0473156 0 1368900 -3.047334 -3.047334 -0.019557327 0.11059802 0.14573043 -0.31500043 -3.047334 0 1369000 -3.0473342 -3.0473342 0.035452875 0.034479056 0.081488987 -0.0096094187 -3.0473342 0 1369100 -3.0473343 -3.0473343 0.011578198 0.010599816 0.014670163 0.0094646133 -3.0473343 0 1369200 -3.0473343 -3.0473343 0.00051224177 0.0011806812 -0.00068342911 0.0010394732 -3.0473343 0 1369300 -3.0473343 -3.0473343 -7.5355721e-05 0.00060037502 -0.00010671147 -0.00071973071 -3.0473343 0 1369400 -3.0473343 -3.0473343 -7.2158706e-06 -2.0606069e-05 -8.7760225e-06 7.7344801e-06 -3.0473343 0 1369434 -3.0473343 -3.0473343 -2.140787e-06 -3.024891e-06 -5.8821841e-06 2.484714e-06 -3.0473343 0 Loop time of 9.75669 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04731289075 -3.04733427445 -3.04733427445 Force two-norm initial, final = 0.0101243 9.71303e-09 Force max component initial, final = 0.00953832 8.06539e-09 Final line search alpha, max atom move = 1 8.06539e-09 Iterations, force evaluations = 637 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5384 | 9.5384 | 9.5384 | 0.0 | 97.76 Neigh | 0.0040817 | 0.0040817 | 0.0040817 | 0.0 | 0.04 Comm | 0.056143 | 0.056143 | 0.056143 | 0.0 | 0.58 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.01 Other | | 0.1573 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147007 ave 147007 max 147007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147007 Ave neighs/atom = 1267.3 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369434 -3.0469772 -3.0469772 1.361348 -0.61534026 0.66507377 4.0343105 -3.0469772 0 1369500 -3.0469852 -3.0469852 -0.03127051 -0.0072008516 -0.06179582 -0.024814858 -3.0469852 0 1369600 -3.0469853 -3.0469853 -0.023573528 -0.053160474 0.0018850726 -0.019445183 -3.0469853 0 1369700 -3.0469853 -3.0469853 -0.0020221764 0.00039836866 -0.00444561 -0.002019288 -3.0469853 0 1369794 -3.0469853 -3.0469853 -1.9944652e-06 -1.140556e-05 3.3836352e-06 2.0385294e-06 -3.0469853 0 Loop time of 5.49885 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 = -3.04697722538 -3.0469852658 -3.0469852658 Force two-norm initial, final = 0.00588769 2.66091e-07 Force max component initial, final = 0.00553176 6.59272e-08 Final line search alpha, max atom move = 0.5 3.29636e-08 Iterations, force evaluations = 360 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3784 | 5.3784 | 5.3784 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031549 | 0.031549 | 0.031549 | 0.0 | 0.57 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Other | | 0.08851 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146987 ave 146987 max 146987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146987 Ave neighs/atom = 1267.13 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 : 1369794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369794 -3.0468874 -3.0468874 0.38477478 -0.15685036 0.18489851 1.1262762 -3.0468874 0 1369800 -3.0468885 -3.0468885 -0.023302825 -0.18563732 -0.055468964 0.17119781 -3.0468885 0 1369900 -3.046889 -3.046889 0.083698459 0.17218276 0.041155291 0.037757329 -3.046889 0 1370000 -3.046889 -3.046889 0.048834634 0.017913566 0.0039095903 0.12468075 -3.046889 0 1370100 -3.046889 -3.046889 -0.023548151 -0.010935455 -0.039673026 -0.020035973 -3.046889 0 1370200 -3.046889 -3.046889 -0.00040950779 -0.0009521625 -0.0013931649 0.001116804 -3.046889 0 1370300 -3.046889 -3.046889 -0.00021898751 -0.00053765307 -0.00025166054 0.00013235108 -3.046889 0 1370400 -3.046889 -3.046889 -4.7318404e-06 -6.9873641e-06 -2.6319575e-06 -4.5761996e-06 -3.046889 0 1370498 -3.046889 -3.046889 3.5033982e-08 -1.7603615e-07 2.9884637e-07 -1.7708282e-08 -3.046889 0 Loop time of 10.7814 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 = -3.04688735263 -3.04688902577 -3.04688902577 Force two-norm initial, final = 0.00173573 7.98588e-10 Force max component initial, final = 0.00154447 4.0982e-10 Final line search alpha, max atom move = 0.5 2.0491e-10 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.545 | 10.545 | 10.545 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061576 | 0.061576 | 0.061576 | 0.0 | 0.57 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.01 Other | | 0.1735 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146974 ave 146974 max 146974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146974 Ave neighs/atom = 1267.02 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 : 1370498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370498 -3.0470435 -3.0470435 -0.57419272 0.28610233 -0.27208513 -1.7365954 -3.0470435 0 1370500 -3.0470436 -3.0470436 -0.28819334 -0.58915435 -0.41967458 0.14424892 -3.0470436 0 1370600 -3.0470459 -3.0470459 -0.048263662 -0.097886301 -0.13724879 0.090344101 -3.0470459 0 1370700 -3.047046 -3.047046 0.012921216 0.048597493 0.033439904 -0.043273748 -3.047046 0 1370800 -3.047046 -3.047046 0.010900606 -0.018902865 0.00072419249 0.050880492 -3.047046 0 1370900 -3.047046 -3.047046 0.0024699703 0.0036459259 0.0039377049 -0.00017371987 -3.047046 0 1371000 -3.047046 -3.047046 0.0030001754 0.0057723324 0.0038580485 -0.00062985475 -3.047046 0 1371100 -3.047046 -3.047046 0.00080023625 0.00028920777 0.0014102709 0.00070123013 -3.047046 0 1371200 -3.047046 -3.047046 0.00038133586 0.00019713108 0.00049130376 0.00045557275 -3.047046 0 1371300 -3.047046 -3.047046 -0.00037724012 0.00034685794 -0.00098312583 -0.00049545247 -3.047046 0 1371400 -3.047046 -3.047046 -0.0001751148 0.00018956839 -0.00039423086 -0.00032068193 -3.047046 0 1371500 -3.047046 -3.047046 -1.2748498e-05 5.2596298e-06 -1.5772515e-05 -2.773261e-05 -3.047046 0 1371517 -3.047046 -3.047046 1.2528271e-05 2.0197253e-05 4.2585937e-06 1.3128966e-05 -3.047046 0 Loop time of 15.5705 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 = -3.04704350487 -3.04704598395 -3.04704598395 Force two-norm initial, final = 0.00258824 3.36366e-08 Force max component initial, final = 0.00238147 2.76961e-08 Final line search alpha, max atom move = 1 2.76961e-08 Iterations, force evaluations = 1019 2033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.229 | 15.229 | 15.229 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088864 | 0.088864 | 0.088864 | 0.0 | 0.57 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.01 Other | | 0.2518 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146943 ave 146943 max 146943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146943 Ave neighs/atom = 1266.75 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 : 1371517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371517 -3.0474451 -3.0474451 -1.5139316 0.70155634 -0.72603674 -4.5173143 -3.0474451 0 1371600 -3.0474553 -3.0474553 0.03715444 -0.087854545 -0.03633447 0.23565234 -3.0474553 0 1371700 -3.0474553 -3.0474553 -0.00047743478 -0.00010399948 7.66938e-05 -0.0014049987 -3.0474553 0 1371800 -3.0474553 -3.0474553 1.9457689e-06 0.00036120368 -0.00018421031 -0.00017115606 -3.0474553 0 1371872 -3.0474553 -3.0474553 -4.9267851e-08 1.8236625e-07 -4.6475214e-07 1.3458234e-07 -3.0474553 0 Loop time of 5.42825 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 = -3.047445106 -3.04745532927 -3.04745532927 Force two-norm initial, final = 0.00657873 1.15465e-08 Force max component initial, final = 0.00619454 2.48511e-09 Final line search alpha, max atom move = 0.5 1.24256e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3098 | 5.3098 | 5.3098 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030955 | 0.030955 | 0.030955 | 0.0 | 0.57 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Other | | 0.08711 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146962 ave 146962 max 146962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146962 Ave neighs/atom = 1266.91 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 : 1371872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371872 -3.0480898 -3.0480898 -2.3995318 1.1147677 -1.1770564 -7.1363066 -3.0480898 0 1371900 -3.0481118 -3.0481118 0.41824356 -0.10392788 0.40936898 0.94928959 -3.0481118 0 1372000 -3.048114 -3.048114 -0.015891023 -0.066363486 0.0042425426 0.014447873 -3.048114 0 1372100 -3.048114 -3.048114 -0.00020661149 -0.003234035 0.0012509686 0.0013632318 -3.048114 0 1372189 -3.048114 -3.048114 -0.00011005812 -9.0647036e-05 -0.00018618877 -5.3338536e-05 -3.048114 0 Loop time of 4.87024 on 1 procs for 317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04808977044 -3.04811402664 -3.04811402664 Force two-norm initial, final = 0.0103779 2.94668e-07 Force max component initial, final = 0.00978485 2.55251e-07 Final line search alpha, max atom move = 1 2.55251e-07 Iterations, force evaluations = 317 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.76 | 4.76 | 4.76 | 0.0 | 97.74 Neigh | 0.0040672 | 0.0040672 | 0.0040672 | 0.0 | 0.08 Comm | 0.028033 | 0.028033 | 0.028033 | 0.0 | 0.58 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Other | | 0.07779 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147178 ave 147178 max 147178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147178 Ave neighs/atom = 1268.78 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 : 1372189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372189 -3.048969 -3.048969 -3.2240637 1.4919284 -1.6135068 -9.5506127 -3.048969 0 1372200 -3.049004 -3.049004 2.8226854 2.8371538 2.1915858 3.4393166 -3.049004 0 1372300 -3.0490117 -3.0490117 -0.034716333 -0.30350924 0.30006622 -0.10070598 -3.0490117 0 1372400 -3.0490123 -3.0490123 -0.050965142 -0.10179686 -0.10845682 0.057358249 -3.0490123 0 1372500 -3.0490123 -3.0490123 0.018814799 0.082366749 0.014034831 -0.039957182 -3.0490123 0 1372600 -3.0490123 -3.0490123 -0.003455871 -0.0033961347 -0.002091066 -0.0048804123 -3.0490123 0 1372700 -3.0490123 -3.0490123 0.0003838039 0.00017134006 -9.8901747e-05 0.0010789734 -3.0490123 0 1372800 -3.0490123 -3.0490123 -1.4600818e-05 1.0773895e-05 -2.393652e-05 -3.063983e-05 -3.0490123 0 1372895 -3.0490123 -3.0490123 -2.4752165e-10 1.3359102e-07 3.2247903e-08 -1.6658149e-07 -3.0490123 0 Loop time of 10.8411 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 = -3.04896901565 -3.04901231041 -3.04901231041 Force two-norm initial, final = 0.0138884 1.07327e-09 Force max component initial, final = 0.0130929 2.28371e-10 Final line search alpha, max atom move = 0.5 1.14185e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.599 | 10.599 | 10.599 | 0.0 | 97.77 Neigh | 0.0041852 | 0.0041852 | 0.0041852 | 0.0 | 0.04 Comm | 0.062173 | 0.062173 | 0.062173 | 0.0 | 0.57 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.01 Other | | 0.1746 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147230 ave 147230 max 147230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147230 Ave neighs/atom = 1269.22 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372895 -3.0500633 -3.0500633 -3.928686 1.8610168 -2.0412521 -11.605823 -3.0500633 0 1372900 -3.0501063 -3.0501063 1.9300801 1.0001607 6.7267907 -1.9367112 -3.0501063 0 1373000 -3.0501268 -3.0501268 -0.31261561 -0.69795442 0.17746097 -0.41735339 -3.0501268 0 1373100 -3.0501278 -3.0501278 0.07767127 0.074590317 0.005953441 0.15247005 -3.0501278 0 1373200 -3.050128 -3.050128 -0.0087410425 -0.065250778 0.077543417 -0.038515766 -3.050128 0 1373300 -3.050128 -3.050128 -0.00117724 0.00062759374 0.0080422214 -0.012201535 -3.050128 0 1373400 -3.050128 -3.050128 0.0046499609 0.0051970543 0.0036553692 0.0050974592 -3.050128 0 1373500 -3.050128 -3.050128 -0.0016884555 -0.004381 -0.0052120466 0.0045276801 -3.050128 0 1373600 -3.050128 -3.050128 -1.2633484e-05 -9.6067309e-05 0.00012063693 -6.2470074e-05 -3.050128 0 1373700 -3.050128 -3.050128 -0.0004253854 -0.00038393229 -0.00046902326 -0.00042320064 -3.050128 0 1373800 -3.050128 -3.050128 6.7110996e-06 -7.4783791e-06 1.9564792e-05 8.0468857e-06 -3.050128 0 1373900 -3.050128 -3.050128 2.4613284e-07 1.2443094e-06 -6.2440905e-07 1.1849812e-07 -3.050128 0 1373952 -3.050128 -3.050128 1.6348317e-11 -6.4521897e-10 1.0327648e-09 -3.385009e-10 -3.050128 0 Loop time of 16.1901 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 = -3.05006333131 -3.05012800831 -3.05012800831 Force two-norm initial, final = 0.0169032 6.14056e-11 Force max component initial, final = 0.0159067 1.34836e-11 Final line search alpha, max atom move = 0.5 6.74178e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.827 | 15.827 | 15.827 | 0.0 | 97.75 Neigh | 0.0081043 | 0.0081043 | 0.0081043 | 0.0 | 0.05 Comm | 0.092989 | 0.092989 | 0.092989 | 0.0 | 0.57 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.01 Other | | 0.261 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 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 : 1373952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373952 -3.0513308 -3.0513308 -4.4739736 2.177242 -2.4607891 -13.138374 -3.0513308 0 1374000 -3.0514107 -3.0514107 -0.14075594 -0.042967045 -0.12659593 -0.25270485 -3.0514107 0 1374100 -3.0514144 -3.0514144 -0.066221513 -0.13548031 -0.01023728 -0.052946949 -3.0514144 0 1374200 -3.0514147 -3.0514147 -0.073785097 -0.13281627 -0.066800479 -0.021738539 -3.0514147 0 1374300 -3.0514147 -3.0514147 0.0074131189 0.014808 -0.016238685 0.023670041 -3.0514147 0 1374400 -3.0514147 -3.0514147 0.001603892 0.0020300267 0.002134814 0.0006468353 -3.0514147 0 1374500 -3.0514147 -3.0514147 -1.4990164e-05 -7.3170441e-06 -1.2972831e-05 -2.4680617e-05 -3.0514147 0 1374600 -3.0514147 -3.0514147 5.5068423e-08 3.1536442e-08 4.6896188e-08 8.6772638e-08 -3.0514147 0 1374700 -3.0514147 -3.0514147 -2.6112911e-09 8.2744868e-10 -9.0090834e-11 -8.5712313e-09 -3.0514147 0 1374709 -3.0514147 -3.0514147 2.1485707e-10 -5.094138e-10 -4.0039816e-10 1.5543832e-09 -3.0514147 0 Loop time of 11.5846 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05133079425 -3.05141469841 -3.05141469841 Force two-norm initial, final = 0.0191839 3.01479e-12 Force max component initial, final = 0.0180021 2.12989e-12 Final line search alpha, max atom move = 1 2.12989e-12 Iterations, force evaluations = 757 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.323 | 11.323 | 11.323 | 0.0 | 97.74 Neigh | 0.0081339 | 0.0081339 | 0.0081339 | 0.0 | 0.07 Comm | 0.066256 | 0.066256 | 0.066256 | 0.0 | 0.57 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.01 Other | | 0.1863 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 1374709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374709 -3.0526919 -3.0526919 -4.6813274 2.4895009 -2.7973907 -13.736092 -3.0526919 0 1374800 -3.0527848 -3.0527848 -0.011558954 0.18357923 0.51210074 -0.73035683 -3.0527848 0 1374900 -3.0527854 -3.0527854 -0.039944837 -0.053932048 -0.052649689 -0.013252776 -3.0527854 0 1375000 -3.0527854 -3.0527854 0.0042501142 0.0044697341 0.0035434498 0.0047371588 -3.0527854 0 1375077 -3.0527854 -3.0527854 4.3667454e-07 1.2207373e-05 3.7928519e-06 -1.4690201e-05 -3.0527854 0 Loop time of 5.6217 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 = -3.0526918731 -3.05278539239 -3.05278539239 Force two-norm initial, final = 0.0201663 2.36069e-07 Force max component initial, final = 0.0188151 4.7882e-08 Final line search alpha, max atom move = 0.5 2.3941e-08 Iterations, force evaluations = 368 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4907 | 5.4907 | 5.4907 | 0.0 | 97.67 Neigh | 0.0080559 | 0.0080559 | 0.0080559 | 0.0 | 0.14 Comm | 0.032517 | 0.032517 | 0.032517 | 0.0 | 0.58 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Other | | 0.09002 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 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 : 1375077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375077 -3.0540084 -3.0540084 -4.4265258 2.7528072 -3.0522824 -12.980102 -3.0540084 0 1375100 -3.0540804 -3.0540804 0.4395483 -0.95714698 1.0645273 1.2112646 -3.0540804 0 1375200 -3.0540913 -3.0540913 -0.34589429 -0.13971166 -0.78782005 -0.11015117 -3.0540913 0 1375300 -3.0540933 -3.0540933 -0.026681984 0.13196275 0.015025159 -0.22703386 -3.0540933 0 1375400 -3.0540935 -3.0540935 -0.0005614818 -0.065207478 0.050606552 0.01291648 -3.0540935 0 1375500 -3.0540936 -3.0540936 0.003363878 0.010754776 0.0017654467 -0.002428589 -3.0540936 0 1375600 -3.0540936 -3.0540936 0.00053696716 0.00072840592 -0.0002119213 0.0010944169 -3.0540936 0 1375700 -3.0540936 -3.0540936 -0.00034955198 -0.00051366218 -0.00045443909 -8.0554671e-05 -3.0540936 0 1375782 -3.0540936 -3.0540936 8.3647e-07 -5.9538873e-06 3.3822606e-06 5.0810366e-06 -3.0540936 0 Loop time of 10.8333 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 = -3.05400844666 -3.05409356163 -3.05409356163 Force two-norm initial, final = 0.0192789 1.37556e-08 Force max component initial, final = 0.0177737 8.14889e-09 Final line search alpha, max atom move = 0.5 4.07445e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.584 | 10.584 | 10.584 | 0.0 | 97.70 Neigh | 0.012135 | 0.012135 | 0.012135 | 0.0 | 0.11 Comm | 0.062522 | 0.062522 | 0.062522 | 0.0 | 0.58 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.01 Other | | 0.1737 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 1375782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375782 -3.0550701 -3.0550701 -3.4980334 2.9192269 -3.1256847 -10.287642 -3.0550701 0 1375800 -3.0551185 -3.0551185 0.30240235 -0.020054859 -0.51110701 1.4383689 -3.0551185 0 1375900 -3.0551253 -3.0551253 -0.06324792 0.021897307 0.068838856 -0.28047992 -3.0551253 0 1376000 -3.0551259 -3.0551259 0.083221972 0.027974403 0.025812013 0.1958795 -3.0551259 0 1376100 -3.055126 -3.055126 0.017857642 0.04977271 0.031055987 -0.02725577 -3.055126 0 1376200 -3.055126 -3.055126 0.017655132 0.024871329 0.018721612 0.0093724559 -3.055126 0 1376300 -3.055126 -3.055126 -0.0033966366 -0.0021408438 -0.001385109 -0.0066639569 -3.055126 0 1376400 -3.055126 -3.055126 1.3186626e-05 -8.4072098e-05 -0.00010210559 0.00022573756 -3.055126 0 1376488 -3.055126 -3.055126 -5.1931247e-09 -1.5494513e-07 1.648726e-07 -2.5506841e-08 -3.055126 0 Loop time of 10.8127 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 = -3.05507008128 -3.05512604424 -3.05512604424 Force two-norm initial, final = 0.0157654 4.51632e-09 Force max component initial, final = 0.0140827 1.13558e-09 Final line search alpha, max atom move = 0.5 5.67792e-10 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.568 | 10.568 | 10.568 | 0.0 | 97.74 Neigh | 0.0082114 | 0.0082114 | 0.0082114 | 0.0 | 0.08 Comm | 0.061856 | 0.061856 | 0.061856 | 0.0 | 0.57 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.01 Other | | 0.1736 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147122 ave 147122 max 147122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147122 Ave neighs/atom = 1268.29 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 : 1376488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376488 -3.0556148 -3.0556148 -1.7013997 2.9652445 -2.8947893 -5.1746544 -3.0556148 0 1376500 -3.0556319 -3.0556319 -0.81253511 1.7238496 -1.0447945 -3.1166605 -3.0556319 0 1376600 -3.0556346 -3.0556346 -0.10044675 0.012162477 -0.2101695 -0.10333323 -3.0556346 0 1376700 -3.0556351 -3.0556351 -0.034101144 -0.098050866 0.0088436983 -0.013096263 -3.0556351 0 1376800 -3.0556352 -3.0556352 -0.0066554828 -0.024971256 -0.0013416735 0.0063464807 -3.0556352 0 1376900 -3.0556353 -3.0556353 0.0041248202 0.012466781 0.012127112 -0.012219432 -3.0556353 0 1377000 -3.0556353 -3.0556353 -0.0041341797 -0.0056843851 -0.0064987534 -0.0002194007 -3.0556353 0 1377100 -3.0556353 -3.0556353 0.0028510409 0.0041280041 0.0047944836 -0.00036936505 -3.0556353 0 1377200 -3.0556353 -3.0556353 -7.8810536e-05 0.00010988409 -0.00029928357 -4.7032128e-05 -3.0556353 0 1377201 -3.0556353 -3.0556353 -7.8810536e-05 0.00010988409 -0.00029928357 -4.7032128e-05 -3.0556353 0 Loop time of 10.9409 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 = -3.0556147636 -3.05563525654 -3.05563525654 Force two-norm initial, final = 0.00938874 4.78463e-07 Force max component initial, final = 0.00708192 4.09599e-07 Final line search alpha, max atom move = 0.5 2.048e-07 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.694 | 10.694 | 10.694 | 0.0 | 97.74 Neigh | 0.0080483 | 0.0080483 | 0.0080483 | 0.0 | 0.07 Comm | 0.062738 | 0.062738 | 0.062738 | 0.0 | 0.57 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.01 Other | | 0.1753 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147230 ave 147230 max 147230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147230 Ave neighs/atom = 1269.22 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 : 1377201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377201 -3.0554148 -3.0554148 0.83809523 2.7608684 -2.370134 2.1235513 -3.0554148 0 1377300 -3.055427 -3.055427 0.12651352 0.088289482 0.21695218 0.074298888 -3.055427 0 1377400 -3.0554273 -3.0554273 0.052713791 0.052310588 0.036444373 0.069386414 -3.0554273 0 1377500 -3.0554274 -3.0554274 0.0039305898 -0.00089368876 0.010542547 0.0021429108 -3.0554274 0 1377600 -3.0554274 -3.0554274 -0.0062362473 0.0052210606 -0.021627353 -0.0023024495 -3.0554274 0 1377700 -3.0554274 -3.0554274 -0.0035922379 -0.0017473302 -0.006667543 -0.0023618406 -3.0554274 0 1377800 -3.0554274 -3.0554274 -2.5330977e-05 -3.2466657e-05 -1.9086574e-05 -2.4439699e-05 -3.0554274 0 1377900 -3.0554274 -3.0554274 -3.6647509e-06 -1.4985404e-05 1.3200009e-05 -9.2088577e-06 -3.0554274 0 1377907 -3.0554274 -3.0554274 1.9849373e-09 1.4110629e-07 -1.7401391e-08 -1.1775009e-07 -3.0554274 0 Loop time of 10.8407 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 = -3.05541484859 -3.05542739119 -3.05542739119 Force two-norm initial, final = 0.00609533 4.89666e-09 Force max component initial, final = 0.00377805 1.14561e-09 Final line search alpha, max atom move = 0.5 5.72803e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.605 | 10.605 | 10.605 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061725 | 0.061725 | 0.061725 | 0.0 | 0.57 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.01 Other | | 0.1735 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147246 ave 147246 max 147246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147246 Ave neighs/atom = 1269.36 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 : 1377907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377907 -3.0544082 -3.0544082 3.6891235 2.2777125 -1.6001577 10.389816 -3.0544082 0 1378000 -3.0544635 -3.0544635 -0.34201607 -0.3939162 -0.31761489 -0.31451712 -3.0544635 0 1378100 -3.0544649 -3.0544649 0.062820293 0.17742293 0.10227084 -0.091232891 -3.0544649 0 1378200 -3.0544651 -3.0544651 0.015629723 0.13385864 -0.15891413 0.071944654 -3.0544651 0 1378300 -3.0544652 -3.0544652 -0.002470573 0.0050441902 -0.010044551 -0.0024113578 -3.0544652 0 1378400 -3.0544652 -3.0544652 0.0078475093 0.010277464 0.0074529147 0.0058121494 -3.0544652 0 1378500 -3.0544652 -3.0544652 -0.00020887256 -0.0016802985 0.0021051856 -0.0010515048 -3.0544652 0 1378600 -3.0544652 -3.0544652 -6.3777046e-05 -9.1551018e-05 -5.5490486e-05 -4.4289634e-05 -3.0544652 0 1378613 -3.0544652 -3.0544652 6.2494456e-09 3.7863944e-07 -2.5128093e-07 -1.0861017e-07 -3.0544652 0 Loop time of 10.8311 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 = -3.05440821637 -3.05446521942 -3.05446521942 Force two-norm initial, final = 0.0153576 1.09172e-08 Force max component initial, final = 0.0142184 2.38274e-09 Final line search alpha, max atom move = 0.5 1.19137e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.585 | 10.585 | 10.585 | 0.0 | 97.73 Neigh | 0.0082748 | 0.0082748 | 0.0082748 | 0.0 | 0.08 Comm | 0.062219 | 0.062219 | 0.062219 | 0.0 | 0.57 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.01 Other | | 0.1743 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147130 ave 147130 max 147130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147130 Ave neighs/atom = 1268.36 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 : 1378613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378613 -3.052757 -3.052757 6.1536533 1.5280196 -0.81571064 17.748651 -3.052757 0 1378700 -3.0528939 -3.0528939 -0.19029756 -0.32743513 -0.12640192 -0.11705565 -3.0528939 0 1378800 -3.0528944 -3.0528944 -0.052073566 -0.071696919 -0.01021822 -0.074305557 -3.0528944 0 1378900 -3.0528945 -3.0528945 -0.016838183 -0.0059860618 -0.029972012 -0.014556474 -3.0528945 0 1379000 -3.0528946 -3.0528946 0.0024129656 -0.0030962082 0.0034851726 0.0068499323 -3.0528946 0 1379100 -3.0528946 -3.0528946 -0.0049090684 -0.0093981538 -0.00037613908 -0.0049529122 -3.0528946 0 1379200 -3.0528946 -3.0528946 0.0030802486 0.0031024068 0.0031953238 0.002943015 -3.0528946 0 1379300 -3.0528946 -3.0528946 -1.474236e-05 -0.00028234149 0.00030800914 -6.9894738e-05 -3.0528946 0 1379324 -3.0528946 -3.0528946 2.0573825e-07 -9.1580281e-06 -1.134474e-05 2.1119983e-05 -3.0528946 0 Loop time of 10.91 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 = -3.05275697092 -3.05289455588 -3.05289455588 Force two-norm initial, final = 0.0253678 5.69531e-08 Force max component initial, final = 0.0242942 2.89066e-08 Final line search alpha, max atom move = 0.5 1.44533e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.653 | 10.653 | 10.653 | 0.0 | 97.65 Neigh | 0.016335 | 0.016335 | 0.016335 | 0.0 | 0.15 Comm | 0.0636 | 0.0636 | 0.0636 | 0.0 | 0.58 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.01 Other | | 0.1757 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147010 ave 147010 max 147010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147010 Ave neighs/atom = 1267.33 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 : 1379324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379324 -3.0507539 -3.0507539 7.7543562 0.66436142 -0.14792867 22.746636 -3.0507539 0 1379400 -3.0509622 -3.0509622 0.12517968 0.20954962 0.13562198 0.030367435 -3.0509622 0 1379500 -3.0509636 -3.0509636 -0.014532273 5.5022974e-05 -0.0085158712 -0.035135971 -3.0509636 0 1379600 -3.0509636 -3.0509636 -0.0010769219 -0.00072340133 -0.00061428769 -0.0018930766 -3.0509636 0 1379700 -3.0509636 -3.0509636 -0.0015953931 -0.0013316011 -0.0019682114 -0.0014863667 -3.0509636 0 1379800 -3.0509636 -3.0509636 -0.00035432869 -0.00035758799 -0.00033880289 -0.0003665952 -3.0509636 0 1379859 -3.0509636 -3.0509636 -0.00049150052 -0.00065642072 -0.0003489537 -0.00046912713 -3.0509636 0 Loop time of 8.18694 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 = -3.05075385572 -3.05096364733 -3.05096364733 Force two-norm initial, final = 0.0323282 1.2072e-06 Force max component initial, final = 0.0311466 8.99342e-07 Final line search alpha, max atom move = 1 8.99342e-07 Iterations, force evaluations = 535 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9911 | 7.9911 | 7.9911 | 0.0 | 97.61 Neigh | 0.016306 | 0.016306 | 0.016306 | 0.0 | 0.20 Comm | 0.04755 | 0.04755 | 0.04755 | 0.0 | 0.58 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.01 Other | | 0.1313 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146970 ave 146970 max 146970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146970 Ave neighs/atom = 1266.98 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 : 1379859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379859 -3.0486724 -3.0486724 8.3867789 -0.10760541 0.30962131 24.958321 -3.0486724 0 1379900 -3.0489063 -3.0489063 0.48065226 0.46223174 0.23932719 0.74039786 -3.0489063 0 1380000 -3.0489155 -3.0489155 0.00079872304 0.024930816 0.031018322 -0.053552969 -3.0489155 0 1380100 -3.0489156 -3.0489156 -0.02555688 -0.0096040792 0.03722088 -0.10428744 -3.0489156 0 1380200 -3.0489156 -3.0489156 -0.012089265 -0.016836485 -0.0021241496 -0.01730716 -3.0489156 0 1380300 -3.0489156 -3.0489156 0.00050820747 0.00096685104 0.00013209729 0.00042567409 -3.0489156 0 1380400 -3.0489156 -3.0489156 -0.00015855271 0.00064568882 -0.00092537593 -0.00019597104 -3.0489156 0 1380500 -3.0489156 -3.0489156 -3.1740074e-05 -2.6213812e-05 -3.5410673e-05 -3.3595736e-05 -3.0489156 0 1380567 -3.0489156 -3.0489156 -6.333031e-08 1.4699409e-06 1.651185e-06 -3.3111168e-06 -3.0489156 0 Loop time of 10.8412 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 = -3.04867241431 -3.04891560375 -3.04891560375 Force two-norm initial, final = 0.0354345 8.2251e-09 Force max component initial, final = 0.0341908 4.53565e-09 Final line search alpha, max atom move = 0.5 2.26783e-09 Iterations, force evaluations = 708 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.584 | 10.584 | 10.584 | 0.0 | 97.63 Neigh | 0.020244 | 0.020244 | 0.020244 | 0.0 | 0.19 Comm | 0.062769 | 0.062769 | 0.062769 | 0.0 | 0.58 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.01 Other | | 0.1733 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146906 ave 146906 max 146906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146906 Ave neighs/atom = 1266.43 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 : 1380567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380567 -3.0466912 -3.0466912 8.2295471 -0.72873098 0.53952588 24.877846 -3.0466912 0 1380600 -3.0469144 -3.0469144 1.0345033 0.025387708 1.2425968 1.8355255 -3.0469144 0 1380700 -3.0469264 -3.0469264 0.26301772 0.072989296 0.4045659 0.31149795 -3.0469264 0 1380800 -3.0469277 -3.0469277 -0.093456178 -0.23305743 -0.093251466 0.045940366 -3.0469277 0 1380900 -3.046928 -3.046928 -0.013838125 0.011733128 -0.051983968 -0.0012635344 -3.046928 0 1381000 -3.0469281 -3.0469281 -0.0083589928 -0.0022290538 -0.0075023096 -0.015345615 -3.0469281 0 1381100 -3.0469281 -3.0469281 -0.00014112799 -0.0018461317 -0.0010086035 0.0024313512 -3.0469281 0 1381200 -3.0469281 -3.0469281 0.00011271909 6.8603746e-05 0.0001244368 0.00014511673 -3.0469281 0 1381276 -3.0469281 -3.0469281 1.8691159e-06 -4.2402548e-06 1.0005996e-05 -1.5839337e-07 -3.0469281 0 Loop time of 10.8711 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 = -3.04669121653 -3.04692806712 -3.04692806712 Force two-norm initial, final = 0.0353231 1.60902e-08 Force max component initial, final = 0.0340981 1.37208e-08 Final line search alpha, max atom move = 0.5 6.86039e-09 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.619 | 10.619 | 10.619 | 0.0 | 97.68 Neigh | 0.014359 | 0.014359 | 0.014359 | 0.0 | 0.13 Comm | 0.062437 | 0.062437 | 0.062437 | 0.0 | 0.57 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.01 Other | | 0.1742 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146866 ave 146866 max 146866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146866 Ave neighs/atom = 1266.09 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381276 -3.0449023 -3.0449023 7.5786969 -1.1164231 0.62104286 23.231471 -3.0449023 0 1381300 -3.0450886 -3.0450886 -3.3337185 -4.5422497 -1.7015666 -3.7573393 -3.0450886 0 1381400 -3.0451075 -3.0451075 0.19623484 0.22910002 0.29536136 0.064243138 -3.0451075 0 1381500 -3.0451077 -3.0451077 0.056597338 0.036499848 0.051196742 0.082095424 -3.0451077 0 1381600 -3.0451077 -3.0451077 0.0011478864 -0.00071093009 7.7601178e-05 0.0040769881 -3.0451077 0 1381700 -3.0451077 -3.0451077 0.0001072731 0.00014892844 5.1812606e-05 0.00012107826 -3.0451077 0 1381800 -3.0451077 -3.0451077 4.581916e-05 8.6170048e-05 1.615971e-05 3.5127722e-05 -3.0451077 0 1381900 -3.0451077 -3.0451077 -1.7355257e-06 -1.2905458e-06 1.0947662e-05 -1.4863693e-05 -3.0451077 0 1382000 -3.0451077 -3.0451077 1.7718398e-06 1.9119909e-06 1.982006e-06 1.4215223e-06 -3.0451077 0 1382100 -3.0451077 -3.0451077 -1.2671947e-08 -2.5352648e-09 5.4069315e-09 -4.0887508e-08 -3.0451077 0 1382200 -3.0451077 -3.0451077 -1.4525927e-09 -2.0491564e-09 -2.9889909e-09 6.8036902e-10 -3.0451077 0 1382252 -3.0451077 -3.0451077 2.8988062e-11 7.8245797e-11 1.0914887e-10 -1.0043048e-10 -3.0451077 0 Loop time of 14.9386 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04490232279 -3.04510769937 -3.04510769937 Force two-norm initial, final = 0.0330023 3.51433e-13 Force max component initial, final = 0.0318582 1.49746e-13 Final line search alpha, max atom move = 1 1.49746e-13 Iterations, force evaluations = 976 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.601 | 14.601 | 14.601 | 0.0 | 97.74 Neigh | 0.010051 | 0.010051 | 0.010051 | 0.0 | 0.07 Comm | 0.086043 | 0.086043 | 0.086043 | 0.0 | 0.58 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.01 Other | | 0.2407 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146742 ave 146742 max 146742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146742 Ave neighs/atom = 1265.02 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 : 1382252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382252 -3.0433446 -3.0433446 6.682794 -1.2966121 0.61877436 20.72622 -3.0433446 0 1382300 -3.0434977 -3.0434977 -0.96538889 -0.42107781 -0.57018757 -1.9049013 -3.0434977 0 1382400 -3.0435065 -3.0435065 0.29876889 -0.065353895 0.39984033 0.56182025 -3.0435065 0 1382500 -3.0435081 -3.0435081 -0.15904509 -0.14363833 -0.19475228 -0.13874466 -3.0435081 0 1382600 -3.0435081 -3.0435081 0.013935044 0.057431127 0.052560956 -0.068186951 -3.0435081 0 1382700 -3.0435082 -3.0435082 -0.01074304 -0.03683616 -0.020903597 0.025510636 -3.0435082 0 1382800 -3.0435082 -3.0435082 -0.0038426596 -0.014337295 -0.0064358717 0.0092451883 -3.0435082 0 1382900 -3.0435082 -3.0435082 -0.0016519085 0.001403137 -0.00028448508 -0.0060743775 -3.0435082 0 1383000 -3.0435082 -3.0435082 0.00071444511 0.0010125627 0.0014941692 -0.00036339662 -3.0435082 0 1383060 -3.0435082 -3.0435082 3.9493281e-05 0.00077340381 0.0013602757 -0.0020151997 -3.0435082 0 Loop time of 12.3742 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04334455201 -3.04350817135 -3.04350817135 Force two-norm initial, final = 0.0294599 3.54808e-06 Force max component initial, final = 0.0284368 2.76485e-06 Final line search alpha, max atom move = 1 2.76485e-06 Iterations, force evaluations = 808 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.091 | 12.091 | 12.091 | 0.0 | 97.71 Neigh | 0.01213 | 0.01213 | 0.01213 | 0.0 | 0.10 Comm | 0.071335 | 0.071335 | 0.071335 | 0.0 | 0.58 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.01 Other | | 0.199 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146662 ave 146662 max 146662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146662 Ave neighs/atom = 1264.33 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 : 1383060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383060 -3.0420294 -3.0420294 5.6681337 -1.320229 0.55827464 17.766356 -3.0420294 0 1383100 -3.042146 -3.042146 -0.09284432 -0.20306854 -0.12003741 0.04457299 -3.042146 0 1383200 -3.0421506 -3.0421506 0.12320841 0.19179225 0.12313047 0.054702492 -3.0421506 0 1383300 -3.0421507 -3.0421507 0.0089495805 0.0098475203 0.011730287 0.0052709342 -3.0421507 0 1383400 -3.0421507 -3.0421507 0.00025025146 0.00065612006 0.00078355549 -0.00068892116 -3.0421507 0 1383500 -3.0421507 -3.0421507 0.00079498177 0.00025116421 -7.2111462e-06 0.0021409923 -3.0421507 0 1383600 -3.0421507 -3.0421507 0.00022682183 0.00046319964 0.00014296831 7.4297523e-05 -3.0421507 0 1383700 -3.0421507 -3.0421507 0.00023812749 -0.00015653968 0.0006798265 0.00019109564 -3.0421507 0 1383766 -3.0421507 -3.0421507 -0.0001911555 -0.00048988137 -0.00013963228 5.6047141e-05 -3.0421507 0 Loop time of 10.759 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 = energy tolerance Energy initial, next-to-last, final = -3.04202941864 -3.04215070663 -3.04215070663 Force two-norm initial, final = 0.0252694 7.22295e-07 Force max component initial, final = 0.024387 6.7274e-07 Final line search alpha, max atom move = 1 6.7274e-07 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.51 | 10.51 | 10.51 | 0.0 | 97.69 Neigh | 0.012271 | 0.012271 | 0.012271 | 0.0 | 0.11 Comm | 0.062366 | 0.062366 | 0.062366 | 0.0 | 0.58 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.01 Other | | 0.1735 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146514 ave 146514 max 146514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146514 Ave neighs/atom = 1263.05 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 : 1383766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383766 -3.0409552 -3.0409552 4.6300143 -1.2176416 0.46678642 14.640898 -3.0409552 0 1383800 -3.0410308 -3.0410308 -0.30833716 -0.10268504 -0.45567286 -0.36665359 -3.0410308 0 1383900 -3.0410387 -3.0410387 -0.0032883128 -0.085227376 0.062368801 0.012993637 -3.0410387 0 1384000 -3.0410388 -3.0410388 -0.0086705773 -0.022775012 0.010901528 -0.014138248 -3.0410388 0 1384100 -3.0410388 -3.0410388 0.00072232265 9.9182107e-05 0.0016180656 0.00044972028 -3.0410388 0 1384200 -3.0410388 -3.0410388 -4.7688363e-05 -0.00019642421 6.6327613e-05 -1.2968496e-05 -3.0410388 0 1384300 -3.0410388 -3.0410388 9.9353771e-05 0.00015617114 4.8041345e-05 9.3848825e-05 -3.0410388 0 1384400 -3.0410388 -3.0410388 -2.9580134e-05 -3.0079271e-05 -7.0198728e-06 -5.1641256e-05 -3.0410388 0 1384476 -3.0410388 -3.0410388 -3.9729912e-06 1.9369229e-06 -8.2240991e-06 -5.6317973e-06 -3.0410388 0 Loop time of 10.866 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 = -3.0409552231 -3.04103878052 -3.04103878052 Force two-norm initial, final = 0.0208368 1.58265e-08 Force max component initial, final = 0.0201049 1.12967e-08 Final line search alpha, max atom move = 0.5 5.64837e-09 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.614 | 10.614 | 10.614 | 0.0 | 97.68 Neigh | 0.013016 | 0.013016 | 0.013016 | 0.0 | 0.12 Comm | 0.062624 | 0.062624 | 0.062624 | 0.0 | 0.58 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.01 Other | | 0.1752 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146458 ave 146458 max 146458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146458 Ave neighs/atom = 1262.57 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 : 1384476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384476 -3.0401153 -3.0401153 3.6131435 -1.0286895 0.3717194 11.496401 -3.0401153 0 1384500 -3.0401631 -3.0401631 -0.43201918 -0.42030264 -0.20676397 -0.66899092 -3.0401631 0 1384600 -3.0401677 -3.0401677 -0.011070913 0.010555684 -0.0060002828 -0.03776814 -3.0401677 0 1384700 -3.0401678 -3.0401678 0.012841088 0.036249005 0.013004258 -0.010730001 -3.0401678 0 1384760 -3.0401678 -3.0401678 0.00048659028 0.0015693664 0.00054745667 -0.00065705225 -3.0401678 0 Loop time of 4.35512 on 1 procs for 284 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04011526832 -3.04016780654 -3.04016780654 Force two-norm initial, final = 0.0163717 2.62188e-06 Force max component initial, final = 0.0157922 2.15642e-06 Final line search alpha, max atom move = 1 2.15642e-06 Iterations, force evaluations = 284 567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2511 | 4.2511 | 4.2511 | 0.0 | 97.61 Neigh | 0.008004 | 0.008004 | 0.008004 | 0.0 | 0.18 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 0.58 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Other | | 0.07028 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146424 ave 146424 max 146424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146424 Ave neighs/atom = 1262.28 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 : 1384760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384760 -3.0395014 -3.0395014 2.6350928 -0.79391451 0.27979151 8.4194015 -3.0395014 0 1384800 -3.0395287 -3.0395287 0.25236845 0.50372133 0.17793974 0.075444272 -3.0395287 0 1384900 -3.0395303 -3.0395303 -0.16048211 -0.1038314 -0.18042397 -0.19719096 -3.0395303 0 1385000 -3.0395304 -3.0395304 0.0063139396 -0.0074976058 0.0062727054 0.020166719 -3.0395304 0 1385100 -3.0395304 -3.0395304 0.0020395387 0.0069528014 0.010365054 -0.011199239 -3.0395304 0 1385200 -3.0395304 -3.0395304 -3.0517863e-05 0.00015752747 -0.00016102209 -8.8058969e-05 -3.0395304 0 1385300 -3.0395304 -3.0395304 -5.4648115e-05 -0.00011692141 -0.00010628934 5.9266399e-05 -3.0395304 0 1385400 -3.0395304 -3.0395304 -1.464512e-07 -3.0409235e-07 -3.4828133e-08 -1.0043312e-07 -3.0395304 0 1385500 -3.0395304 -3.0395304 4.0399579e-10 7.1904946e-12 9.0820943e-11 1.1139759e-09 -3.0395304 0 1385552 -3.0395304 -3.0395304 4.918277e-11 6.88615e-11 1.8259872e-10 -1.0391191e-10 -3.0395304 0 Loop time of 12.0669 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03950144312 -3.03953040996 -3.03953040996 Force two-norm initial, final = 0.0119989 3.89068e-13 Force max component initial, final = 0.0115686 2.50943e-13 Final line search alpha, max atom move = 1 2.50943e-13 Iterations, force evaluations = 792 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.793 | 11.793 | 11.793 | 0.0 | 97.73 Neigh | 0.0080142 | 0.0080142 | 0.0080142 | 0.0 | 0.07 Comm | 0.069858 | 0.069858 | 0.069858 | 0.0 | 0.58 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.01 Other | | 0.1947 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146417 ave 146417 max 146417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146417 Ave neighs/atom = 1262.22 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 : 1385552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385552 -3.0391068 -3.0391068 1.6948798 -0.5130081 0.1784417 5.4192059 -3.0391068 0 1385600 -3.0391192 -3.0391192 -0.41872502 -0.52213892 -0.30126873 -0.43276741 -3.0391192 0 1385700 -3.0391195 -3.0391195 -0.0095697818 0.0033616202 -0.035532766 0.0034618001 -3.0391195 0 1385800 -3.0391195 -3.0391195 0.06817757 0.093691643 0.028172935 0.082668133 -3.0391195 0 1385900 -3.0391195 -3.0391195 0.0001775932 -0.0027458226 0.0032594967 1.9105538e-05 -3.0391195 0 1386000 -3.0391195 -3.0391195 0.00010075209 0.00031855931 0.00016961877 -0.00018592181 -3.0391195 0 1386100 -3.0391195 -3.0391195 4.4016301e-05 4.9745398e-05 0.00011664095 -3.4337442e-05 -3.0391195 0 1386200 -3.0391195 -3.0391195 1.1834114e-07 1.7734956e-07 1.3024789e-07 4.7425978e-08 -3.0391195 0 1386258 -3.0391195 -3.0391195 -2.2099739e-10 2.5265856e-12 -1.1089603e-09 4.4344154e-10 -3.0391195 0 Loop time of 10.7901 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 = -3.03910676954 -3.03911951746 -3.03911951746 Force two-norm initial, final = 0.00773362 4.24587e-11 Force max component initial, final = 0.00744769 8.48635e-12 Final line search alpha, max atom move = 0.5 4.24317e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.55 | 10.55 | 10.55 | 0.0 | 97.77 Neigh | 0.003926 | 0.003926 | 0.003926 | 0.0 | 0.04 Comm | 0.062057 | 0.062057 | 0.062057 | 0.0 | 0.58 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.01 Other | | 0.1735 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146397 ave 146397 max 146397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146397 Ave neighs/atom = 1262.04 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386258 -3.0389263 -3.0389263 0.77112349 -0.2370845 0.075651736 2.4748032 -3.0389263 0 1386300 -3.0389297 -3.0389297 0.0093531354 0.029544149 -0.01761021 0.016125467 -3.0389297 0 1386400 -3.0389298 -3.0389298 -0.0069320999 0.0044855395 -0.021093219 -0.0041886197 -3.0389298 0 1386500 -3.0389299 -3.0389299 -0.00028025228 -0.00049532561 -0.0012441418 0.00089871058 -3.0389299 0 1386600 -3.0389299 -3.0389299 0.00022674629 -2.3074563e-05 0.00013312498 0.00057018845 -3.0389299 0 1386613 -3.0389299 -3.0389299 -1.2937143e-07 -5.3851251e-07 8.274054e-07 -6.770072e-07 -3.0389299 0 Loop time of 5.42305 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 = -3.0389263086 -3.03892985236 -3.03892985236 Force two-norm initial, final = 0.00356666 5.71636e-08 Force max component initial, final = 0.00340161 1.18553e-08 Final line search alpha, max atom move = 0.5 5.92763e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3045 | 5.3045 | 5.3045 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031046 | 0.031046 | 0.031046 | 0.0 | 0.57 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Other | | 0.08703 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146430 ave 146430 max 146430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146430 Ave neighs/atom = 1262.33 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 : 1386613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386613 -3.0389578 -3.0389578 -0.10987011 0.041865752 -0.017275865 -0.3542002 -3.0389578 0 1386700 -3.0389588 -3.0389588 0.027918644 0.0078232233 -0.046144476 0.12207719 -3.0389588 0 1386800 -3.0389589 -3.0389589 0.00047372605 -0.00097044301 0.00043209874 0.0019595224 -3.0389589 0 1386900 -3.0389589 -3.0389589 0.00024253924 0.00014572006 0.00057510922 6.7884471e-06 -3.0389589 0 1386968 -3.0389589 -3.0389589 -3.4905642e-08 -8.3597008e-07 -1.4985434e-07 8.811075e-07 -3.0389589 0 Loop time of 5.43785 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 = -3.03895777141 -3.03895885723 -3.03895885723 Force two-norm initial, final = 0.000739787 2.08481e-08 Force max component initial, final = 0.000486877 4.37703e-09 Final line search alpha, max atom move = 0.5 2.18851e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3184 | 5.3184 | 5.3184 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031265 | 0.031265 | 0.031265 | 0.0 | 0.57 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Other | | 0.08779 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146497 ave 146497 max 146497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146497 Ave neighs/atom = 1262.91 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 : 1386968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386968 -3.0392017 -3.0392017 -0.97222014 0.31676004 -0.10680142 -3.1266191 -3.0392017 0 1387000 -3.0392064 -3.0392064 -0.33914254 -0.74964735 -0.31192153 0.044141254 -3.0392064 0 1387100 -3.0392068 -3.0392068 -0.0083206083 -0.010183036 -0.031296357 0.016517568 -3.0392068 0 1387200 -3.0392068 -3.0392068 0.016059098 -0.055329955 0.010692567 0.092814683 -3.0392068 0 1387300 -3.0392068 -3.0392068 0.00014179655 0.00010193799 1.001493e-05 0.00031343672 -3.0392068 0 1387400 -3.0392068 -3.0392068 -4.3866445e-05 -0.00015727397 -4.2787267e-05 6.8461901e-05 -3.0392068 0 1387500 -3.0392068 -3.0392068 -1.0985919e-05 1.7185918e-05 -5.8232098e-07 -4.9561355e-05 -3.0392068 0 1387517 -3.0392068 -3.0392068 2.227218e-06 5.0724357e-06 -3.7620926e-06 5.3713108e-06 -3.0392068 0 Loop time of 8.38192 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 = -3.03920165009 -3.03920680854 -3.03920680854 Force two-norm initial, final = 0.00448335 1.72949e-08 Force max component initial, final = 0.00429775 7.38322e-09 Final line search alpha, max atom move = 1 7.38322e-09 Iterations, force evaluations = 549 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1978 | 8.1978 | 8.1978 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047966 | 0.047966 | 0.047966 | 0.0 | 0.57 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.01 Other | | 0.1355 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146537 ave 146537 max 146537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146537 Ave neighs/atom = 1263.25 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 : 1387517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387517 -3.0396614 -3.0396614 -1.8237379 0.5525337 -0.20268219 -5.8210652 -3.0396614 0 1387600 -3.0396766 -3.0396766 -0.082651437 -0.14410995 -0.10860182 0.0047574597 -3.0396766 0 1387700 -3.039677 -3.039677 -0.0019778135 -0.035993216 -0.0073194905 0.037379266 -3.039677 0 1387800 -3.0396771 -3.0396771 0.013629053 0.0013207537 -0.022856808 0.062423212 -3.0396771 0 1387900 -3.0396771 -3.0396771 -0.00095284083 1.3326094e-05 -0.00093540102 -0.0019364476 -3.0396771 0 1388000 -3.0396771 -3.0396771 8.998482e-06 8.5218971e-05 -0.00039586549 0.00033764197 -3.0396771 0 1388031 -3.0396771 -3.0396771 8.9457295e-05 7.7129863e-05 5.815533e-05 0.00013308669 -3.0396771 0 Loop time of 7.83093 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 = -3.03966144189 -3.03967707258 -3.03967707258 Force two-norm initial, final = 0.00830155 2.574e-07 Force max component initial, final = 0.00800081 1.82922e-07 Final line search alpha, max atom move = 0.5 9.14608e-08 Iterations, force evaluations = 514 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6549 | 7.6549 | 7.6549 | 0.0 | 97.75 Neigh | 0.0042038 | 0.0042038 | 0.0042038 | 0.0 | 0.05 Comm | 0.045017 | 0.045017 | 0.045017 | 0.0 | 0.57 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.01 Other | | 0.1261 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146552 ave 146552 max 146552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146552 Ave neighs/atom = 1263.38 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388031 -3.040343 -3.040343 -2.6536639 0.78192284 -0.29035125 -8.4525634 -3.040343 0 1388100 -3.0403733 -3.0403733 0.20644838 0.14590344 0.90630912 -0.43286743 -3.0403733 0 1388200 -3.0403751 -3.0403751 0.19631839 0.28051698 0.26099666 0.047441549 -3.0403751 0 1388300 -3.0403754 -3.0403754 0.076312697 0.052840382 0.051376831 0.12472088 -3.0403754 0 1388400 -3.0403754 -3.0403754 0.016270668 0.017256192 0.014595262 0.016960549 -3.0403754 0 1388500 -3.0403754 -3.0403754 0.021851296 0.012331726 0.025725481 0.02749668 -3.0403754 0 1388600 -3.0403755 -3.0403755 0.0081134235 0.0052569083 0.010546402 0.0085369604 -3.0403755 0 1388700 -3.0403755 -3.0403755 0.0029005445 0.0037826863 0.00065578943 0.0042631578 -3.0403755 0 1388800 -3.0403755 -3.0403755 -0.0088154057 -0.014247839 -0.0033237756 -0.008874603 -3.0403755 0 1388900 -3.0403755 -3.0403755 5.7889074e-05 0.00011613678 -8.3331578e-06 6.5863598e-05 -3.0403755 0 1389000 -3.0403755 -3.0403755 -1.7032323e-05 1.072507e-05 -1.5470784e-05 -4.6351255e-05 -3.0403755 0 1389086 -3.0403755 -3.0403755 -2.2810909e-07 -7.5298098e-07 6.3310412e-07 -5.6445041e-07 -3.0403755 0 Loop time of 16.1088 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 = -3.0403430007 -3.04037545494 -3.04037545494 Force two-norm initial, final = 0.0120401 2.337e-09 Force max component initial, final = 0.0116159 1.03453e-09 Final line search alpha, max atom move = 0.5 5.17267e-10 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.751 | 15.751 | 15.751 | 0.0 | 97.78 Neigh | 0.0040531 | 0.0040531 | 0.0040531 | 0.0 | 0.03 Comm | 0.092463 | 0.092463 | 0.092463 | 0.0 | 0.57 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.01 Other | | 0.2596 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146712 ave 146712 max 146712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146712 Ave neighs/atom = 1264.76 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389086 -3.0412538 -3.0412538 -3.466542 0.95311222 -0.35506993 -10.997668 -3.0412538 0 1389100 -3.0413016 -3.0413016 -1.6735745 -1.9133611 -2.8298699 -0.27749238 -3.0413016 0 1389200 -3.0413092 -3.0413092 0.03149206 0.024875249 0.040017508 0.029583424 -3.0413092 0 1389300 -3.0413093 -3.0413093 0.041791784 0.053440552 0.063059636 0.0088751651 -3.0413093 0 1389400 -3.0413093 -3.0413093 0.0052994275 0.0062119819 0.0053626175 0.0043236832 -3.0413093 0 1389500 -3.0413093 -3.0413093 0.00047748367 0.00066524607 0.00054789705 0.00021930788 -3.0413093 0 1389600 -3.0413093 -3.0413093 7.4318953e-05 0.00010392564 2.4000605e-05 9.5030617e-05 -3.0413093 0 1389700 -3.0413093 -3.0413093 8.1685301e-06 1.7399391e-05 -2.3624467e-05 3.0730667e-05 -3.0413093 0 1389768 -3.0413093 -3.0413093 9.149026e-05 9.1010724e-05 4.4054467e-05 0.00013940559 -3.0413093 0 Loop time of 10.5029 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04125378615 -3.04130927759 -3.04130927759 Force two-norm initial, final = 0.0156541 2.40358e-07 Force max component initial, final = 0.0151102 1.91536e-07 Final line search alpha, max atom move = 1 1.91536e-07 Iterations, force evaluations = 682 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.268 | 10.268 | 10.268 | 0.0 | 97.77 Neigh | 0.0040243 | 0.0040243 | 0.0040243 | 0.0 | 0.04 Comm | 0.060509 | 0.060509 | 0.060509 | 0.0 | 0.58 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.01 Other | | 0.1691 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146762 ave 146762 max 146762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146762 Ave neighs/atom = 1265.19 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 : 1389768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389768 -3.0424012 -3.0424012 -4.2867677 1.0635269 -0.43198403 -13.491846 -3.0424012 0 1389800 -3.0424811 -3.0424811 0.16426738 0.2304941 0.21545343 0.046854608 -3.0424811 0 1389900 -3.0424856 -3.0424856 0.06483 0.14744644 0.10824848 -0.06120492 -3.0424856 0 1390000 -3.0424857 -3.0424857 0.00083455028 0.0090453463 -7.2261641e-05 -0.0064694338 -3.0424857 0 1390100 -3.0424857 -3.0424857 -0.0014763839 0.0030881786 -0.0052002684 -0.0023170618 -3.0424857 0 1390200 -3.0424857 -3.0424857 -4.9311456e-05 -4.0802937e-05 -3.3220485e-05 -7.3910945e-05 -3.0424857 0 1390300 -3.0424857 -3.0424857 9.4203858e-06 9.341505e-06 8.6999443e-06 1.0219708e-05 -3.0424857 0 1390338 -3.0424857 -3.0424857 1.2150414e-06 -8.8033506e-07 6.6530424e-07 3.8601549e-06 -3.0424857 0 Loop time of 8.72051 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 = -3.04240121264 -3.04248570068 -3.04248570068 Force two-norm initial, final = 0.0191894 5.59485e-09 Force max component initial, final = 0.0185317 5.30214e-09 Final line search alpha, max atom move = 1 5.30214e-09 Iterations, force evaluations = 570 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5254 | 8.5254 | 8.5254 | 0.0 | 97.76 Neigh | 0.0040011 | 0.0040011 | 0.0040011 | 0.0 | 0.05 Comm | 0.049952 | 0.049952 | 0.049952 | 0.0 | 0.57 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.01 Other | | 0.1404 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146882 ave 146882 max 146882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146882 Ave neighs/atom = 1266.22 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390338 -3.0437894 -3.0437894 -5.0853985 1.0752757 -0.50429693 -15.827174 -3.0437894 0 1390400 -3.0439063 -3.0439063 0.19983877 0.47763067 -0.1400836 0.26196924 -3.0439063 0 1390500 -3.0439077 -3.0439077 0.04146459 -0.0017642511 0.02426158 0.10189644 -3.0439077 0 1390600 -3.0439078 -3.0439078 0.00079802158 0.0013924486 0.00048847094 0.00051314525 -3.0439078 0 1390700 -3.0439078 -3.0439078 -0.00051603185 -0.00039139465 -0.00080382878 -0.00035287213 -3.0439078 0 1390704 -3.0439078 -3.0439078 8.4914392e-07 -4.4243356e-05 4.2450443e-06 4.2545744e-05 -3.0439078 0 Loop time of 5.58396 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.043789382 -3.04390775183 -3.04390775183 Force two-norm initial, final = 0.022495 2.3297e-07 Force max component initial, final = 0.0217317 6.07201e-08 Final line search alpha, max atom move = 0.5 3.036e-08 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4573 | 5.4573 | 5.4573 | 0.0 | 97.73 Neigh | 0.0040162 | 0.0040162 | 0.0040162 | 0.0 | 0.07 Comm | 0.032275 | 0.032275 | 0.032275 | 0.0 | 0.58 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Other | | 0.08987 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146890 ave 146890 max 146890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146890 Ave neighs/atom = 1266.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390704 -3.0454139 -3.0454139 -5.8077268 1.0033741 -0.51875355 -17.907801 -3.0454139 0 1390800 -3.0455613 -3.0455613 0.87827234 1.6981323 0.72500308 0.21168165 -3.0455613 0 1390900 -3.0455673 -3.0455673 0.27918914 0.25250121 0.53453662 0.050529588 -3.0455673 0 1391000 -3.0455681 -3.0455681 0.11490993 -0.050388812 0.25408926 0.14102935 -3.0455681 0 1391100 -3.0455684 -3.0455684 -0.021231768 0.014609999 0.00026014176 -0.078565444 -3.0455684 0 1391200 -3.0455684 -3.0455684 0.0038473293 0.002704071 0.014573374 -0.0057354572 -3.0455684 0 1391300 -3.0455684 -3.0455684 2.1969362e-05 0.00040567169 -0.00011085879 -0.00022890481 -3.0455684 0 1391400 -3.0455684 -3.0455684 -1.4312165e-06 -1.2977123e-06 4.7076151e-06 -7.7035523e-06 -3.0455684 0 1391410 -3.0455684 -3.0455684 4.2910612e-10 -6.2929498e-09 1.2368319e-08 -4.7880511e-09 -3.0455684 0 Loop time of 10.8221 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 = -3.04541390729 -3.0455684347 -3.0455684347 Force two-norm initial, final = 0.0254361 1.61294e-09 Force max component initial, final = 0.0245783 4.07413e-10 Final line search alpha, max atom move = 0.5 2.03707e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.576 | 10.576 | 10.576 | 0.0 | 97.73 Neigh | 0.0081143 | 0.0081143 | 0.0081143 | 0.0 | 0.07 Comm | 0.062376 | 0.062376 | 0.062376 | 0.0 | 0.58 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.01 Other | | 0.1743 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146883 ave 146883 max 146883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146883 Ave neighs/atom = 1266.23 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 : 1391410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391410 -3.0472518 -3.0472518 -6.4141835 0.80208353 -0.49814198 -19.546492 -3.0472518 0 1391500 -3.0474285 -3.0474285 0.56233913 1.227085 1.069252 -0.60931961 -3.0474285 0 1391600 -3.0474397 -3.0474397 0.094785296 0.11653263 0.12947468 0.038348571 -3.0474397 0 1391700 -3.0474397 -3.0474397 0.00056312674 0.0035024993 0.011239212 -0.013052331 -3.0474397 0 1391800 -3.0474397 -3.0474397 -0.00069566703 -0.0016769407 -0.00053061948 0.00012055913 -3.0474397 0 1391900 -3.0474397 -3.0474397 -4.7768369e-05 -0.00012501641 -4.4896711e-05 2.6608011e-05 -3.0474397 0 1392000 -3.0474397 -3.0474397 -9.8903389e-06 -2.0049049e-05 -1.8398829e-05 8.7768606e-06 -3.0474397 0 1392100 -3.0474397 -3.0474397 -5.2069022e-07 -8.6010937e-07 -8.0540844e-07 1.0344716e-07 -3.0474397 0 1392116 -3.0474397 -3.0474397 1.9795909e-10 -1.3351691e-08 8.604343e-09 5.3412252e-09 -3.0474397 0 Loop time of 10.8196 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 = -3.04725181863 -3.04743969979 -3.04743969979 Force two-norm initial, final = 0.0277489 3.64513e-10 Force max component initial, final = 0.0268147 8.8624e-11 Final line search alpha, max atom move = 0.5 4.4312e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.575 | 10.575 | 10.575 | 0.0 | 97.74 Neigh | 0.0080879 | 0.0080879 | 0.0080879 | 0.0 | 0.07 Comm | 0.062125 | 0.062125 | 0.062125 | 0.0 | 0.57 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.01 Other | | 0.1734 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146966 ave 146966 max 146966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146966 Ave neighs/atom = 1266.95 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 : 1392116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392116 -3.0492463 -3.0492463 -6.7953115 0.45608881 -0.40003414 -20.441989 -3.0492463 0 1392200 -3.0494529 -3.0494529 -0.50604857 0.36300616 -0.72222728 -1.1589246 -3.0494529 0 1392300 -3.0494557 -3.0494557 0.0048338793 0.019502583 0.013127167 -0.018128111 -3.0494557 0 1392400 -3.0494558 -3.0494558 0.001957325 0.023285912 0.021133616 -0.038547553 -3.0494558 0 1392500 -3.0494558 -3.0494558 5.1559297e-05 6.8191798e-05 8.408432e-05 2.4017741e-06 -3.0494558 0 1392600 -3.0494558 -3.0494558 -3.2440022e-05 -4.5007432e-05 -4.3977154e-05 -8.3354802e-06 -3.0494558 0 1392700 -3.0494558 -3.0494558 -5.3865282e-07 -5.5241993e-06 -5.6234885e-06 9.5317293e-06 -3.0494558 0 1392800 -3.0494558 -3.0494558 6.2210495e-07 4.5068232e-07 3.980503e-07 1.0175822e-06 -3.0494558 0 1392820 -3.0494558 -3.0494558 -2.6924741e-08 1.2119506e-07 2.3545092e-07 -4.3742019e-07 -3.0494558 0 Loop time of 10.7697 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 = -3.04924625787 -3.04945577903 -3.04945577903 Force two-norm initial, final = 0.0290102 1.05474e-09 Force max component initial, final = 0.028029 5.99799e-10 Final line search alpha, max atom move = 0.5 2.999e-10 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.525 | 10.525 | 10.525 | 0.0 | 97.73 Neigh | 0.0080211 | 0.0080211 | 0.0080211 | 0.0 | 0.07 Comm | 0.061719 | 0.061719 | 0.061719 | 0.0 | 0.57 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.01 Other | | 0.1737 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147094 ave 147094 max 147094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147094 Ave neighs/atom = 1268.05 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 : 1392820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392820 -3.051285 -3.051285 -6.7928079 -0.055387734 -0.16645014 -20.156586 -3.051285 0 1392900 -3.0514835 -3.0514835 -0.54427294 0.16839705 -1.4356794 -0.3655365 -3.0514835 0 1393000 -3.0514909 -3.0514909 0.29302555 0.52608164 0.054985702 0.2980093 -3.0514909 0 1393100 -3.0514918 -3.0514918 -0.11124648 0.099994224 -0.27231002 -0.16142364 -3.0514918 0 1393200 -3.0514922 -3.0514922 -0.0043582249 0.05088277 -0.1144058 0.050448356 -3.0514922 0 1393300 -3.0514922 -3.0514922 -0.00036773276 0.0011305075 0.0034577538 -0.0056914596 -3.0514922 0 1393400 -3.0514922 -3.0514922 0.00033627209 0.00010912261 0.00030567721 0.00059401644 -3.0514922 0 1393500 -3.0514922 -3.0514922 -5.643884e-05 -1.5884967e-05 -7.5824458e-05 -7.7607095e-05 -3.0514922 0 1393600 -3.0514922 -3.0514922 1.0754674e-06 -5.7311847e-06 6.357237e-06 2.60035e-06 -3.0514922 0 1393700 -3.0514922 -3.0514922 2.0512495e-06 3.6023794e-06 7.0146026e-07 1.8499087e-06 -3.0514922 0 1393800 -3.0514922 -3.0514922 -3.2616421e-07 2.1831157e-07 -7.6043165e-07 -4.3637257e-07 -3.0514922 0 1393882 -3.0514922 -3.0514922 -5.5798255e-10 9.9012238e-08 -2.1183382e-08 -7.9502804e-08 -3.0514922 0 Loop time of 16.2967 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 = -3.05128496823 -3.05149222394 -3.05149222394 Force two-norm initial, final = 0.0286074 2.28598e-10 Force max component initial, final = 0.0276232 1.35605e-10 Final line search alpha, max atom move = 0.5 6.78024e-11 Iterations, force evaluations = 1062 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.927 | 15.927 | 15.927 | 0.0 | 97.73 Neigh | 0.012085 | 0.012085 | 0.012085 | 0.0 | 0.07 Comm | 0.093932 | 0.093932 | 0.093932 | 0.0 | 0.58 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.01 Other | | 0.2627 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147146 ave 147146 max 147146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147146 Ave neighs/atom = 1268.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393882 -3.0531814 -3.0531814 -6.2048556 -0.7400653 0.25578062 -18.130282 -3.0531814 0 1393900 -3.0533352 -3.0533352 -0.83623618 -1.1340051 -0.30543351 -1.0692699 -3.0533352 0 1394000 -3.0533512 -3.0533512 -0.74607447 -0.92498141 -0.20734965 -1.1058923 -3.0533512 0 1394100 -3.0533518 -3.0533518 -0.0087292125 0.05058995 -0.005602471 -0.071175117 -3.0533518 0 1394200 -3.0533518 -3.0533518 0.059995008 0.078377462 0.10900912 -0.0074015537 -3.0533518 0 1394300 -3.0533519 -3.0533519 -0.003070431 0.0038526903 -0.024733835 0.011669852 -3.0533519 0 1394400 -3.0533519 -3.0533519 -0.0013180641 -0.0013052041 -0.00014260283 -0.0025063852 -3.0533519 0 1394500 -3.0533519 -3.0533519 0.00028667853 0.00058194683 0.00026624384 1.1844927e-05 -3.0533519 0 1394593 -3.0533519 -3.0533519 -2.8413354e-07 3.7267287e-07 -2.3100953e-07 -9.9406396e-07 -3.0533519 0 Loop time of 10.8994 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 = -3.05318138961 -3.0533518671 -3.0533518671 Force two-norm initial, final = 0.0257721 1.55894e-08 Force max component initial, final = 0.0248337 4.49844e-09 Final line search alpha, max atom move = 0.5 2.24922e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.648 | 10.648 | 10.648 | 0.0 | 97.70 Neigh | 0.012131 | 0.012131 | 0.012131 | 0.0 | 0.11 Comm | 0.062413 | 0.062413 | 0.062413 | 0.0 | 0.57 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.01 Other | | 0.1757 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147242 ave 147242 max 147242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147242 Ave neighs/atom = 1269.33 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 : 1394593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394593 -3.0546783 -3.0546783 -4.8521032 -1.5316837 0.87988772 -13.904514 -3.0546783 0 1394600 -3.0547485 -3.0547485 1.2435965 0.2254487 1.9777989 1.527542 -3.0547485 0 1394700 -3.0547806 -3.0547806 0.5212658 0.72365439 0.62671208 0.21343092 -3.0547806 0 1394800 -3.0547817 -3.0547817 0.10312739 0.13302793 0.09083889 0.085515341 -3.0547817 0 1394900 -3.0547819 -3.0547819 0.072814292 0.069197758 0.082907113 0.066338006 -3.0547819 0 1395000 -3.0547819 -3.0547819 -0.012914094 -0.027655005 -0.017244538 0.0061572608 -3.0547819 0 1395100 -3.054782 -3.054782 0.0096409808 0.019025862 0.0054950999 0.0044019809 -3.054782 0 1395200 -3.054782 -3.054782 -0.00088811773 -0.00032523103 -0.0022624068 -7.6715329e-05 -3.054782 0 1395300 -3.054782 -3.054782 2.0215333e-05 1.5854238e-05 5.4681301e-05 -9.8895397e-06 -3.054782 0 1395304 -3.054782 -3.054782 -9.116131e-08 -2.8656795e-07 3.5879874e-07 -3.4571472e-07 -3.054782 0 Loop time of 10.8868 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 = -3.0546782629 -3.05478196721 -3.05478196721 Force two-norm initial, final = 0.0199306 6.42515e-08 Force max component initial, final = 0.0190372 1.50812e-08 Final line search alpha, max atom move = 0.5 7.54062e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.645 | 10.645 | 10.645 | 0.0 | 97.78 Neigh | 0.0040851 | 0.0040851 | 0.0040851 | 0.0 | 0.04 Comm | 0.062271 | 0.062271 | 0.062271 | 0.0 | 0.57 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.01 Other | | 0.1747 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 1395304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395304 -3.0555131 -3.0555131 -2.6803711 -2.2774612 1.7105141 -7.4741663 -3.0555131 0 1395400 -3.0555498 -3.0555498 -0.16728993 -0.17609824 -0.14758569 -0.17818587 -3.0555498 0 1395500 -3.0555502 -3.0555502 0.050580995 0.065642015 0.03218742 0.053913551 -3.0555502 0 1395600 -3.0555503 -3.0555503 -0.013242008 -0.021812774 0.016762051 -0.034675302 -3.0555503 0 1395700 -3.0555503 -3.0555503 0.01578846 0.027413816 0.00050923617 0.019442328 -3.0555503 0 1395800 -3.0555503 -3.0555503 -0.0011990566 0.035986188 -0.008940218 -0.030643139 -3.0555503 0 1395900 -3.0555503 -3.0555503 -0.0046645817 -0.0045533056 -0.0062025911 -0.0032378485 -3.0555503 0 1396000 -3.0555503 -3.0555503 0.00046189299 0.0010966904 -0.00059617075 0.0008851593 -3.0555503 0 1396010 -3.0555503 -3.0555503 -2.9205041e-06 -2.2216041e-06 -7.9761206e-06 1.4362122e-06 -3.0555503 0 Loop time of 10.8402 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 = -3.0555130607 -3.05555033802 -3.05555033802 Force two-norm initial, final = 0.0114261 3.49242e-07 Force max component initial, final = 0.0102298 8.41497e-08 Final line search alpha, max atom move = 0.5 4.20748e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.598 | 10.598 | 10.598 | 0.0 | 97.77 Neigh | 0.0040309 | 0.0040309 | 0.0040309 | 0.0 | 0.04 Comm | 0.061964 | 0.061964 | 0.061964 | 0.0 | 0.57 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.01 Other | | 0.1749 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147222 ave 147222 max 147222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147222 Ave neighs/atom = 1269.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396010 -3.055546 -3.055546 -0.05479026 -2.8687538 2.5547187 0.14966435 -3.055546 0 1396100 -3.0555555 -3.0555555 -0.0031554864 0.086687027 -0.079293537 -0.016859949 -3.0555555 0 1396200 -3.0555559 -3.0555559 -0.0093743499 -0.06758857 0.017507085 0.021958436 -3.0555559 0 1396300 -3.055556 -3.055556 -0.049145466 -0.021116811 -0.092346449 -0.033973139 -3.055556 0 1396400 -3.055556 -3.055556 -0.0012140957 -0.0017830799 -0.0017530321 -0.00010617489 -3.055556 0 1396445 -3.055556 -3.055556 -0.00012799884 9.8475112e-05 -4.919869e-05 -0.00043327294 -3.055556 0 Loop time of 6.67815 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05554601521 -3.05555603523 -3.05555603523 Force two-norm initial, final = 0.00553738 7.4669e-07 Force max component initial, final = 0.00392574 5.92907e-07 Final line search alpha, max atom move = 0.5 2.96454e-07 Iterations, force evaluations = 435 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5314 | 6.5314 | 6.5314 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038241 | 0.038241 | 0.038241 | 0.0 | 0.57 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.01 Other | | 0.108 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147282 ave 147282 max 147282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147282 Ave neighs/atom = 1269.67 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 : 1396445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396445 -3.0548542 -3.0548542 2.458182 -3.1944555 3.2214508 7.3475508 -3.0548542 0 1396500 -3.0548823 -3.0548823 -0.19713232 -0.20798201 -0.32934316 -0.05407179 -3.0548823 0 1396600 -3.0548843 -3.0548843 -0.20056821 -0.41191126 -0.22044668 0.03065332 -3.0548843 0 1396700 -3.0548847 -3.0548847 -0.039436861 -0.068406085 -0.020035735 -0.029868762 -3.0548847 0 1396800 -3.0548849 -3.0548849 0.11112139 0.11158822 0.094389182 0.12738678 -3.0548849 0 1396900 -3.0548849 -3.0548849 -0.0049819974 0.00021756428 0.0027654466 -0.017929003 -3.0548849 0 1397000 -3.0548849 -3.0548849 0.00024255822 0.00029864333 0.00026380303 0.00016522831 -3.0548849 0 1397027 -3.0548849 -3.0548849 -3.2416252e-05 -2.3500543e-05 -1.8061324e-05 -5.568689e-05 -3.0548849 0 Loop time of 8.95891 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 = -3.05485421816 -3.05488493308 -3.05488493308 Force two-norm initial, final = 0.0122306 8.64647e-08 Force max component initial, final = 0.0100547 7.62008e-08 Final line search alpha, max atom move = 1 7.62008e-08 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7534 | 8.7534 | 8.7534 | 0.0 | 97.71 Neigh | 0.0039828 | 0.0039828 | 0.0039828 | 0.0 | 0.04 Comm | 0.057319 | 0.057319 | 0.057319 | 0.0 | 0.64 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.01 Other | | 0.1435 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147282 ave 147282 max 147282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147282 Ave neighs/atom = 1269.67 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397027 -3.053685 -3.053685 4.2810684 -3.2335269 3.5303608 12.546371 -3.053685 0 1397100 -3.0537544 -3.0537544 0.14520502 0.75940836 -0.27524158 -0.048551707 -3.0537544 0 1397200 -3.0537554 -3.0537554 0.07714136 0.023903643 0.064344433 0.14317601 -3.0537554 0 1397300 -3.0537557 -3.0537557 -0.074641913 -0.065268516 0.045173719 -0.20383094 -3.0537557 0 1397400 -3.0537558 -3.0537558 0.0090848138 0.021312968 -0.047143467 0.05308494 -3.0537558 0 1397500 -3.0537558 -3.0537558 0.00013973424 -0.001210833 0.0013033854 0.00032665027 -3.0537558 0 1397600 -3.0537558 -3.0537558 6.4367347e-06 5.1136698e-05 6.1082556e-06 -3.793475e-05 -3.0537558 0 1397700 -3.0537558 -3.0537558 2.6619157e-07 -4.3265261e-08 -1.1507537e-06 1.9925937e-06 -3.0537558 0 1397733 -3.0537558 -3.0537558 5.9585048e-10 -2.4828865e-11 -6.5946048e-09 8.4069851e-09 -3.0537558 0 Loop time of 10.8525 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 = -3.05368497745 -3.0537558249 -3.0537558249 Force two-norm initial, final = 0.0190118 3.74411e-10 Force max component initial, final = 0.0171715 8.83562e-11 Final line search alpha, max atom move = 0.5 4.41781e-11 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 | 97.70 Neigh | 0.012218 | 0.012218 | 0.012218 | 0.0 | 0.11 Comm | 0.06208 | 0.06208 | 0.06208 | 0.0 | 0.57 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.01 Other | | 0.1743 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147310 ave 147310 max 147310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147310 Ave neighs/atom = 1269.91 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 : 1397733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397733 -3.0523157 -3.0523157 5.1855841 -3.0888509 3.4702861 15.175317 -3.0523157 0 1397800 -3.0524101 -3.0524101 -0.30741318 -0.90230988 0.19401546 -0.21394511 -3.0524101 0 1397900 -3.0524131 -3.0524131 -0.1852846 -0.17028223 0.016792048 -0.40236362 -3.0524131 0 1398000 -3.0524135 -3.0524135 -0.0095855299 -0.11881826 0.14701054 -0.056948877 -3.0524135 0 1398100 -3.0524137 -3.0524137 0.0010024642 0.0036821466 -0.00082866279 0.00015390886 -3.0524137 0 1398200 -3.0524137 -3.0524137 -0.0082505766 -0.020287703 -0.0096694846 0.0052054577 -3.0524137 0 1398300 -3.0524137 -3.0524137 -0.0013484903 0.00038488904 -0.00093060716 -0.0034997527 -3.0524137 0 1398400 -3.0524137 -3.0524137 -0.00029241553 -0.00022539889 -2.2920532e-05 -0.00062892717 -3.0524137 0 1398437 -3.0524137 -3.0524137 -5.8194583e-05 -7.4114428e-06 3.399099e-05 -0.0002011633 -3.0524137 0 Loop time of 10.7813 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 = -3.05231574578 -3.05241366771 -3.05241366771 Force two-norm initial, final = 0.0224782 3.3994e-07 Force max component initial, final = 0.0207749 2.75374e-07 Final line search alpha, max atom move = 0.5 1.37687e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.536 | 10.536 | 10.536 | 0.0 | 97.73 Neigh | 0.0080628 | 0.0080628 | 0.0080628 | 0.0 | 0.07 Comm | 0.061936 | 0.061936 | 0.061936 | 0.0 | 0.57 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.01 Other | | 0.1742 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147202 ave 147202 max 147202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147202 Ave neighs/atom = 1268.98 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 : 1398437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398437 -3.0535723 -3.0535723 -4.2747258 -0.69377993 0.12807546 -12.258473 -3.0535723 0 1398500 -3.0536458 -3.0536458 0.14232965 0.6067484 0.75873164 -0.93849111 -3.0536458 0 1398600 -3.0536464 -3.0536464 0.0058441963 -0.0020306147 0.0028412458 0.016721958 -3.0536464 0 1398700 -3.0536464 -3.0536464 -0.011940441 -0.0094108474 -0.002686455 -0.023724021 -3.0536464 0 1398790 -3.0536464 -3.0536464 -2.8876885e-05 1.9037085e-05 1.6376451e-05 -0.00012204419 -3.0536464 0 Loop time of 5.41968 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05357225425 -3.0536464432 -3.0536464432 Force two-norm initial, final = 0.0174357 2.18444e-07 Force max component initial, final = 0.016787 1.67138e-07 Final line search alpha, max atom move = 0.5 8.35689e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.297 | 5.297 | 5.297 | 0.0 | 97.74 Neigh | 0.0039649 | 0.0039649 | 0.0039649 | 0.0 | 0.07 Comm | 0.030985 | 0.030985 | 0.030985 | 0.0 | 0.57 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Other | | 0.08739 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147430 ave 147430 max 147430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147430 Ave neighs/atom = 1270.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398790 -3.0522518 -3.0522518 5.0681408 -3.1167042 3.6649289 14.656198 -3.0522518 0 1398800 -3.0523249 -3.0523249 0.93583187 2.1529964 2.1349076 -1.4804083 -3.0523249 0 1398900 -3.0523426 -3.0523426 -0.23491519 -0.084616191 -0.059535715 -0.56059366 -3.0523426 0 1399000 -3.0523428 -3.0523428 0.0013723821 0.021337107 -0.023282996 0.0060630353 -3.0523428 0 1399100 -3.0523429 -3.0523429 0.016382979 0.048220473 -0.013332629 0.014261093 -3.0523429 0 1399200 -3.0523429 -3.0523429 -0.00086031982 -0.0045294316 0.0030011735 -0.0010527013 -3.0523429 0 1399300 -3.0523429 -3.0523429 0.0037876461 -0.00020279829 0.0079999101 0.0035658266 -3.0523429 0 1399400 -3.0523429 -3.0523429 0.0016577943 0.0025194151 0.00097646477 0.001477503 -3.0523429 0 1399500 -3.0523429 -3.0523429 -6.5292822e-05 -0.00027033188 -6.9023595e-05 0.00014347701 -3.0523429 0 1399600 -3.0523429 -3.0523429 -1.4066021e-05 -2.380855e-05 -3.5342675e-06 -1.4855246e-05 -3.0523429 0 1399700 -3.0523429 -3.0523429 -3.6503591e-08 -5.6309885e-08 -2.2255608e-09 -5.0975327e-08 -3.0523429 0 1399800 -3.0523429 -3.0523429 1.6297652e-08 6.4965843e-09 -2.2407197e-09 4.4637093e-08 -3.0523429 0 1399846 -3.0523429 -3.0523429 -2.0154559e-10 -9.7974026e-11 -3.5434934e-10 -1.5231341e-10 -3.0523429 0 Loop time of 16.1583 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05225177161 -3.05234287686 -3.05234287686 Force two-norm initial, final = 0.0218359 9.02436e-12 Force max component initial, final = 0.0200646 2.18668e-12 Final line search alpha, max atom move = 1 2.18668e-12 Iterations, force evaluations = 1056 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.796 | 15.796 | 15.796 | 0.0 | 97.76 Neigh | 0.0081599 | 0.0081599 | 0.0081599 | 0.0 | 0.05 Comm | 0.092674 | 0.092674 | 0.092674 | 0.0 | 0.57 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.01 Other | | 0.2603 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147134 ave 147134 max 147134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147134 Ave neighs/atom = 1268.4 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 : 1399846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399846 -3.0510351 -3.0510351 4.8028395 -2.6595093 3.1557295 13.912298 -3.0510351 0 1399900 -3.0511109 -3.0511109 0.88479314 1.1510893 0.11550049 1.3877897 -3.0511109 0 1400000 -3.0511157 -3.0511157 0.12892678 -0.34164281 0.41775553 0.31066762 -3.0511157 0 1400100 -3.0511165 -3.0511165 -0.018256213 -0.084742414 0.039469817 -0.009496041 -3.0511165 0 1400200 -3.0511166 -3.0511166 -0.0045680852 -0.005089269 -0.0042000752 -0.0044149113 -3.0511166 0 1400300 -3.0511166 -3.0511166 0.049587906 0.089649735 0.048592143 0.01052184 -3.0511166 0 1400400 -3.0511166 -3.0511166 -0.010623754 -0.011386007 -0.0087959615 -0.011689295 -3.0511166 0 1400500 -3.0511166 -3.0511166 0.0013242938 -0.0051874414 0.0050103677 0.0041499551 -3.0511166 0 1400553 -3.0511166 -3.0511166 -8.2829671e-06 -1.7080209e-06 -1.9080759e-05 -4.0601215e-06 -3.0511166 0 Loop time of 10.8403 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 = -3.05103508686 -3.0511165802 -3.0511165802 Force two-norm initial, final = 0.0205516 6.17612e-07 Force max component initial, final = 0.0190521 1.2129e-07 Final line search alpha, max atom move = 0.5 6.06451e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.594 | 10.594 | 10.594 | 0.0 | 97.73 Neigh | 0.0081329 | 0.0081329 | 0.0081329 | 0.0 | 0.08 Comm | 0.062449 | 0.062449 | 0.062449 | 0.0 | 0.58 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.01 Other | | 0.1745 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147106 ave 147106 max 147106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147106 Ave neighs/atom = 1268.16 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 : 1400553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400553 -3.0499967 -3.0499967 4.1531244 -2.1646241 2.5557014 12.068296 -3.0499967 0 1400600 -3.0500558 -3.0500558 0.56532955 0.076120007 0.98202225 0.6378464 -3.0500558 0 1400700 -3.0500582 -3.0500582 0.0524525 0.01230045 0.10080251 0.044254545 -3.0500582 0 1400800 -3.0500583 -3.0500583 0.062941901 0.02667039 0.11298559 0.049169727 -3.0500583 0 1400900 -3.0500583 -3.0500583 0.010237272 0.0014294759 0.016869776 0.012412563 -3.0500583 0 1401000 -3.0500583 -3.0500583 0.00048791195 -0.0016884719 -0.00085898173 0.0040111895 -3.0500583 0 1401100 -3.0500583 -3.0500583 -0.00054921589 -8.794251e-05 -2.1893446e-05 -0.0015378117 -3.0500583 0 1401200 -3.0500583 -3.0500583 9.4350229e-06 5.076048e-06 7.0111755e-06 1.6217845e-05 -3.0500583 0 1401300 -3.0500583 -3.0500583 -2.4213657e-06 -2.6772198e-06 -3.9180959e-06 -6.6878133e-07 -3.0500583 0 1401344 -3.0500583 -3.0500583 3.6587738e-07 1.4418139e-06 1.1548659e-06 -1.4990476e-06 -3.0500583 0 Loop time of 12.1048 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 = -3.04999669749 -3.05005828428 -3.05005828428 Force two-norm initial, final = 0.0177432 3.33486e-09 Force max component initial, final = 0.0165317 2.0534e-09 Final line search alpha, max atom move = 1 2.0534e-09 Iterations, force evaluations = 791 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.831 | 11.831 | 11.831 | 0.0 | 97.74 Neigh | 0.0080419 | 0.0080419 | 0.0080419 | 0.0 | 0.07 Comm | 0.069638 | 0.069638 | 0.069638 | 0.0 | 0.58 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.01 Other | | 0.1951 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147326 ave 147326 max 147326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147326 Ave neighs/atom = 1270.05 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 : 1401344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401344 -3.0491779 -3.0491779 3.281109 -1.6660565 1.9411678 9.5682156 -3.0491779 0 1401400 -3.0492163 -3.0492163 -0.023291517 0.23050575 0.38867425 -0.68905455 -3.0492163 0 1401500 -3.0492174 -3.0492174 -0.012497211 0.046071376 0.015713308 -0.099276318 -3.0492174 0 1401600 -3.0492175 -3.0492175 -0.011297206 -0.015275761 -0.015791714 -0.0028241443 -3.0492175 0 1401700 -3.0492175 -3.0492175 0.003008407 0.0031364728 0.0030910341 0.0027977142 -3.0492175 0 1401800 -3.0492175 -3.0492175 -0.00068689631 -0.0024321718 -0.0021115723 0.0024830551 -3.0492175 0 1401900 -3.0492175 -3.0492175 -4.0098533e-05 1.380612e-06 -6.9047111e-05 -5.2629099e-05 -3.0492175 0 1401956 -3.0492175 -3.0492175 -5.7580373e-05 -1.9527237e-05 -7.9772588e-05 -7.3441295e-05 -3.0492175 0 Loop time of 9.3208 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 = -3.04917790509 -3.04921750375 -3.04921750375 Force two-norm initial, final = 0.01404 1.52619e-07 Force max component initial, final = 0.0131105 1.09326e-07 Final line search alpha, max atom move = 1 1.09326e-07 Iterations, force evaluations = 612 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1084 | 9.1084 | 9.1084 | 0.0 | 97.72 Neigh | 0.0081737 | 0.0081737 | 0.0081737 | 0.0 | 0.09 Comm | 0.053553 | 0.053553 | 0.053553 | 0.0 | 0.57 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.01 Other | | 0.1499 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147242 ave 147242 max 147242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147242 Ave neighs/atom = 1269.33 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 : 1401956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401956 -3.0485978 -3.0485978 2.3300785 -1.1619535 1.3420571 6.8101318 -3.0485978 0 1402000 -3.0486175 -3.0486175 -0.23538655 -0.766101 -0.3951144 0.45505576 -3.0486175 0 1402100 -3.0486185 -3.0486185 -0.023326187 0.0017123109 0.024473808 -0.096164679 -3.0486185 0 1402200 -3.0486185 -3.0486185 0.0094551868 0.0032023408 0.0077254031 0.017437816 -3.0486185 0 1402300 -3.0486185 -3.0486185 -0.0011223467 -0.00050816784 -5.5424241e-05 -0.002803448 -3.0486185 0 1402400 -3.0486185 -3.0486185 0.00012178952 0.00013970172 0.00017918562 4.6481219e-05 -3.0486185 0 1402433 -3.0486185 -3.0486185 5.6981935e-05 4.8397407e-05 2.7763819e-05 9.478458e-05 -3.0486185 0 Loop time of 7.28226 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 = -3.04859776105 -3.04861854216 -3.04861854216 Force two-norm initial, final = 0.00998519 1.54859e-07 Force max component initial, final = 0.00933331 1.29901e-07 Final line search alpha, max atom move = 1 1.29901e-07 Iterations, force evaluations = 477 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1181 | 7.1181 | 7.1181 | 0.0 | 97.75 Neigh | 0.0041561 | 0.0041561 | 0.0041561 | 0.0 | 0.06 Comm | 0.041887 | 0.041887 | 0.041887 | 0.0 | 0.58 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.01 Other | | 0.1175 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147183 ave 147183 max 147183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147183 Ave neighs/atom = 1268.82 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402433 -3.0482642 -3.0482642 1.3464869 -0.64769921 0.76055283 3.926607 -3.0482642 0 1402500 -3.0482717 -3.0482717 -0.051086011 -0.007522091 0.028389115 -0.17412506 -3.0482717 0 1402600 -3.0482719 -3.0482719 0.097831822 0.13321933 0.075929815 0.084346318 -3.0482719 0 1402700 -3.048272 -3.048272 -0.045000315 -0.036892868 -0.050693101 -0.047414975 -3.048272 0 1402800 -3.048272 -3.048272 0.0092753523 0.017822378 -0.00016837118 0.010172051 -3.048272 0 1402900 -3.048272 -3.048272 0.0038790401 -0.0057414454 0.0088753311 0.0085032347 -3.048272 0 1403000 -3.048272 -3.048272 0.00053992976 0.0012109965 -0.00098312354 0.0013919163 -3.048272 0 1403017 -3.048272 -3.048272 -0.00075478343 9.1142108e-05 -0.00053331301 -0.0018221794 -3.048272 0 Loop time of 8.93551 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 = -3.04826422565 -3.0482719769 -3.0482719769 Force two-norm initial, final = 0.00576974 3.00939e-06 Force max component initial, final = 0.00538226 2.49768e-06 Final line search alpha, max atom move = 1 2.49768e-06 Iterations, force evaluations = 584 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7397 | 8.7397 | 8.7397 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050925 | 0.050925 | 0.050925 | 0.0 | 0.57 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.01 Other | | 0.1441 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147299 ave 147299 max 147299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147299 Ave neighs/atom = 1269.82 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 : 1403017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403017 -3.0481803 -3.0481803 0.36180544 -0.15158792 0.20308257 1.0339217 -3.0481803 0 1403100 -3.0481818 -3.0481818 0.11113696 0.11068729 0.20618448 0.016539119 -3.0481818 0 1403200 -3.0481818 -3.0481818 0.017829219 -0.068623284 0.046538612 0.075572329 -3.0481818 0 1403300 -3.0481819 -3.0481819 -0.050802343 -0.070570051 -0.044739029 -0.03709795 -3.0481819 0 1403400 -3.0481819 -3.0481819 -0.0084387327 -0.0034904032 -0.012608657 -0.0092171374 -3.0481819 0 1403500 -3.0481819 -3.0481819 0.0037744316 0.00085909591 0.0089399277 0.0015242712 -3.0481819 0 1403600 -3.0481819 -3.0481819 -2.6662016e-05 -9.3795461e-07 -0.00024130601 0.00016225792 -3.0481819 0 1403700 -3.0481819 -3.0481819 -2.1829351e-05 -1.9037826e-05 -9.7732104e-06 -3.6677018e-05 -3.0481819 0 1403722 -3.0481819 -3.0481819 -7.3807034e-06 -7.0482907e-06 -2.6588405e-05 1.1494586e-05 -3.0481819 0 Loop time of 10.7794 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 = -3.04818026983 -3.04818186673 -3.04818186673 Force two-norm initial, final = 0.00162071 4.3658e-08 Force max component initial, final = 0.00141734 3.64493e-08 Final line search alpha, max atom move = 0.5 1.82246e-08 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.544 | 10.544 | 10.544 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061626 | 0.061626 | 0.061626 | 0.0 | 0.57 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.01 Other | | 0.1732 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 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 : 1403722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403722 -3.0483465 -3.0483465 -0.62425169 0.31236214 -0.34545909 -1.8396581 -3.0483465 0 1403800 -3.0483491 -3.0483491 -0.083068916 -0.057058767 -0.044970864 -0.14717712 -3.0483491 0 1403900 -3.0483491 -3.0483491 1.0892458e-06 1.6711567e-05 -7.0907557e-06 -6.3530737e-06 -3.0483491 0 1404000 -3.0483491 -3.0483491 0.0015318873 0.00071627467 0.0013654987 0.0025138886 -3.0483491 0 1404077 -3.0483491 -3.0483491 -2.4268537e-07 2.5531755e-07 -4.9004248e-07 -4.9333119e-07 -3.0483491 0 Loop time of 5.41534 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 = -3.04834646901 -3.04834909281 -3.04834909281 Force two-norm initial, final = 0.00274768 5.86819e-08 Force max component initial, final = 0.00252194 1.07826e-08 Final line search alpha, max atom move = 0.5 5.39132e-09 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2971 | 5.2971 | 5.2971 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031106 | 0.031106 | 0.031106 | 0.0 | 0.57 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.01 Other | | 0.08676 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147215 ave 147215 max 147215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147215 Ave neighs/atom = 1269.09 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 : 1404077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404077 -3.0487615 -3.0487615 -1.5450094 0.77587812 -0.86210235 -4.5488039 -3.0487615 0 1404100 -3.0487711 -3.0487711 -0.20212407 -0.1792007 -0.34644513 -0.080726396 -3.0487711 0 1404200 -3.048772 -3.048772 -0.14195447 -0.092460259 -0.012043764 -0.32135939 -3.048772 0 1404300 -3.0487721 -3.0487721 -0.072448841 -0.066251885 -0.10436193 -0.046732708 -3.0487721 0 1404400 -3.0487721 -3.0487721 -0.033851539 -0.031076029 -0.030321018 -0.04015757 -3.0487721 0 1404476 -3.0487721 -3.0487721 6.8803788e-06 2.4907835e-05 1.5198695e-06 -5.7865681e-06 -3.0487721 0 Loop time of 6.08084 on 1 procs for 399 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04876154651 -3.04877209074 -3.04877209074 Force two-norm initial, final = 0.00667227 3.04582e-07 Force max component initial, final = 0.00623557 6.78325e-08 Final line search alpha, max atom move = 0.5 3.39162e-08 Iterations, force evaluations = 399 793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9478 | 5.9478 | 5.9478 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034705 | 0.034705 | 0.034705 | 0.0 | 0.57 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.01 Other | | 0.09783 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147246 ave 147246 max 147246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147246 Ave neighs/atom = 1269.36 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 : 1404476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404476 -3.0494209 -3.0494209 -2.4397153 1.2223238 -1.3928376 -7.1486322 -3.0494209 0 1404500 -3.0494428 -3.0494428 -0.56309455 -0.00039754974 -1.5534063 -0.13547981 -3.0494428 0 1404600 -3.0494454 -3.0494454 0.089787484 0.0082421487 0.15243238 0.10868792 -3.0494454 0 1404700 -3.0494455 -3.0494455 -0.0066058826 0.010179876 -0.016300017 -0.013697507 -3.0494455 0 1404800 -3.0494455 -3.0494455 -1.0381643e-05 -0.0002819589 9.8731526e-06 0.00024094082 -3.0494455 0 1404827 -3.0494455 -3.0494455 2.1093688e-05 1.5270511e-06 2.4541621e-05 3.7212393e-05 -3.0494455 0 Loop time of 5.40288 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04942087606 -3.04944547571 -3.04944547571 Force two-norm initial, final = 0.0104703 1.16506e-07 Force max component initial, final = 0.00979838 5.10065e-08 Final line search alpha, max atom move = 1 5.10065e-08 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.28 | 5.28 | 5.28 | 0.0 | 97.73 Neigh | 0.0040443 | 0.0040443 | 0.0040443 | 0.0 | 0.07 Comm | 0.030866 | 0.030866 | 0.030866 | 0.0 | 0.57 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.01 Other | | 0.08748 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147466 ave 147466 max 147466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147466 Ave neighs/atom = 1271.26 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 : 1404827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404827 -3.050312 -3.050312 -3.2547271 1.6433725 -1.9118496 -9.4957041 -3.050312 0 1404900 -3.0503535 -3.0503535 -0.72725167 -0.67495968 -0.45352455 -1.0532708 -3.0503535 0 1405000 -3.0503551 -3.0503551 0.039838173 0.089840653 0.061994848 -0.032320984 -3.0503551 0 1405100 -3.0503552 -3.0503552 0.0099392432 0.040426346 -0.0577512 0.047142583 -3.0503552 0 1405200 -3.0503552 -3.0503552 0.015829389 0.013628829 0.01454621 0.01931313 -3.0503552 0 1405300 -3.0503552 -3.0503552 0.0012449442 -0.00088788801 -0.00022914663 0.0048518673 -3.0503552 0 1405400 -3.0503552 -3.0503552 -0.00019801406 -0.00045515257 -0.00044574121 0.00030685158 -3.0503552 0 1405500 -3.0503552 -3.0503552 -0.0001225073 -0.00012409834 -0.00012846772 -0.00011495583 -3.0503552 0 1405600 -3.0503552 -3.0503552 -9.4634083e-06 0.00015420793 -0.00025413574 7.1537589e-05 -3.0503552 0 1405619 -3.0503552 -3.0503552 3.8136867e-05 -0.00010689358 0.00017259583 4.870835e-05 -3.0503552 0 Loop time of 12.1351 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05031199198 -3.05035518045 -3.05035518045 Force two-norm initial, final = 0.0139183 2.87896e-07 Force max component initial, final = 0.0130132 2.36483e-07 Final line search alpha, max atom move = 1 2.36483e-07 Iterations, force evaluations = 792 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.865 | 11.865 | 11.865 | 0.0 | 97.77 Neigh | 0.0040009 | 0.0040009 | 0.0040009 | 0.0 | 0.03 Comm | 0.069301 | 0.069301 | 0.069301 | 0.0 | 0.57 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.01 Other | | 0.1958 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147466 ave 147466 max 147466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147466 Ave neighs/atom = 1271.26 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 : 1405619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405619 -3.0514078 -3.0514078 -3.9206375 2.0581876 -2.4124384 -11.407662 -3.0514078 0 1405700 -3.05147 -3.05147 -0.06837059 -0.65423373 0.0024301065 0.44669186 -3.05147 0 1405800 -3.0514708 -3.0514708 0.017748029 0.017759737 0.030188311 0.0052960404 -3.0514708 0 1405900 -3.0514708 -3.0514708 -0.017867082 -0.019450275 -0.0026502528 -0.031500717 -3.0514708 0 1406000 -3.0514708 -3.0514708 -0.001362287 -5.4990895e-05 -0.0021597389 -0.0018721313 -3.0514708 0 1406100 -3.0514708 -3.0514708 0.00025261622 0.0014680838 -0.00059507076 -0.00011516436 -3.0514708 0 1406200 -3.0514708 -3.0514708 0.00032032314 0.001602977 -0.00061560672 -2.6400832e-05 -3.0514708 0 1406300 -3.0514708 -3.0514708 0.00037665383 0.001687776 -0.0006259758 6.8161256e-05 -3.0514708 0 1406400 -3.0514708 -3.0514708 -0.00043366458 0.0021458074 -0.0030166937 -0.00043010743 -3.0514708 0 1406500 -3.0514708 -3.0514708 -7.5578459e-05 -0.0003147107 0.00061172785 -0.00052375253 -3.0514708 0 1406600 -3.0514708 -3.0514708 -8.3633098e-05 -0.000185586 9.8500157e-07 -6.6298292e-05 -3.0514708 0 1406674 -3.0514708 -3.0514708 8.0526479e-07 2.7338875e-06 2.8993782e-06 -3.2174713e-06 -3.0514708 0 Loop time of 15.6414 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 = -3.05140777917 -3.05147084897 -3.05147084897 Force two-norm initial, final = 0.0167689 2.36236e-08 Force max component initial, final = 0.0156298 4.5139e-09 Final line search alpha, max atom move = 0.5 2.25695e-09 Iterations, force evaluations = 1055 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.291 | 15.291 | 15.291 | 0.0 | 97.76 Neigh | 0.008004 | 0.008004 | 0.008004 | 0.0 | 0.05 Comm | 0.089684 | 0.089684 | 0.089684 | 0.0 | 0.57 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.01 Other | | 0.2519 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147366 ave 147366 max 147366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147366 Ave neighs/atom = 1270.4 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 : 1406674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406674 -3.052654 -3.052654 -4.3628292 2.4564468 -2.8754818 -12.669453 -3.052654 0 1406700 -3.052725 -3.052725 -0.20821744 -0.1336277 -0.39043539 -0.10058923 -3.052725 0 1406800 -3.0527325 -3.0527325 0.018316961 -0.14089853 -0.025912651 0.22176206 -3.0527325 0 1406900 -3.0527329 -3.0527329 0.062580182 0.050640146 0.048482418 0.088617983 -3.0527329 0 1407000 -3.0527329 -3.0527329 0.075668314 0.12263516 0.083444583 0.020925194 -3.0527329 0 1407100 -3.0527329 -3.0527329 -0.005323145 -0.0066000039 -0.0040402012 -0.00532923 -3.0527329 0 1407200 -3.0527329 -3.0527329 0.0027207796 0.0041567536 0.0010801683 0.0029254169 -3.0527329 0 1407300 -3.0527329 -3.0527329 -0.0011820359 -0.0020078029 -0.0015048219 -3.3482974e-05 -3.0527329 0 1407371 -3.0527329 -3.0527329 0.00046020944 0.0010776726 0.00096277517 -0.00065981945 -3.0527329 0 Loop time of 10.6669 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05265398442 -3.05273291002 -3.05273291002 Force two-norm initial, final = 0.0187202 2.18625e-06 Force max component initial, final = 0.0173538 1.47552e-06 Final line search alpha, max atom move = 1 1.47552e-06 Iterations, force evaluations = 697 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.425 | 10.425 | 10.425 | 0.0 | 97.73 Neigh | 0.008112 | 0.008112 | 0.008112 | 0.0 | 0.08 Comm | 0.061198 | 0.061198 | 0.061198 | 0.0 | 0.57 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.01 Other | | 0.1716 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147326 ave 147326 max 147326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147326 Ave neighs/atom = 1270.05 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 : 1407371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407371 -3.0539514 -3.0539514 -4.4596353 2.8250367 -3.2889096 -12.915033 -3.0539514 0 1407400 -3.0540231 -3.0540231 0.63325335 1.4107254 0.029369503 0.45966517 -3.0540231 0 1407500 -3.0540326 -3.0540326 -0.0027512405 -0.565337 0.16593112 0.39115215 -3.0540326 0 1407600 -3.0540343 -3.0540343 0.16845509 0.2404884 0.23698806 0.02788881 -3.0540343 0 1407700 -3.0540345 -3.0540345 -0.038025571 -0.07961517 -0.034784696 0.0003231523 -3.0540345 0 1407800 -3.0540345 -3.0540345 -0.042418215 -0.041718947 -0.057374799 -0.028160899 -3.0540345 0 1407900 -3.0540345 -3.0540345 -0.0040953952 -0.00074038131 0.0025144201 -0.014060225 -3.0540345 0 1408000 -3.0540345 -3.0540345 0.00013481395 0.00014104827 0.00025913736 4.2562352e-06 -3.0540345 0 1408082 -3.0540345 -3.0540345 2.678399e-07 -4.5130288e-07 4.5210741e-07 8.0271518e-07 -3.0540345 0 Loop time of 10.8853 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 = -3.0539514013 -3.05403450141 -3.05403450141 Force two-norm initial, final = 0.0192772 2.19409e-08 Force max component initial, final = 0.0176848 4.98638e-09 Final line search alpha, max atom move = 0.5 2.49319e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.635 | 10.635 | 10.635 | 0.0 | 97.70 Neigh | 0.012066 | 0.012066 | 0.012066 | 0.0 | 0.11 Comm | 0.062743 | 0.062743 | 0.062743 | 0.0 | 0.58 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.01 Other | | 0.1751 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147330 ave 147330 max 147330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147330 Ave neighs/atom = 1270.09 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 : 1408082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408082 -3.055136 -3.055136 -3.9626824 3.183211 -3.5432651 -11.527993 -3.055136 0 1408100 -3.0551949 -3.0551949 -0.31439768 -0.060258683 -0.81951326 -0.063421087 -3.0551949 0 1408200 -3.0552034 -3.0552034 -0.42451926 -0.14040787 -0.032004249 -1.1011457 -3.0552034 0 1408300 -3.0552041 -3.0552041 -0.028440442 -0.030595305 0.057929594 -0.11265561 -3.0552041 0 1408400 -3.0552042 -3.0552042 -0.01159428 -0.018496329 0.014179763 -0.030466274 -3.0552042 0 1408500 -3.0552042 -3.0552042 0.010768476 0.010654786 0.029476009 -0.0078253668 -3.0552042 0 1408600 -3.0552042 -3.0552042 0.0018607698 0.002651107 -0.0016522378 0.0045834402 -3.0552042 0 1408688 -3.0552042 -3.0552042 6.8986104e-05 0.00042983182 6.0756154e-05 -0.00028362966 -3.0552042 0 Loop time of 9.29308 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 = -3.05513599967 -3.05520420399 -3.05520420399 Force two-norm initial, final = 0.0176351 7.695e-07 Force max component initial, final = 0.0157808 5.88138e-07 Final line search alpha, max atom move = 1 5.88138e-07 Iterations, force evaluations = 606 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0808 | 9.0808 | 9.0808 | 0.0 | 97.72 Neigh | 0.0081351 | 0.0081351 | 0.0081351 | 0.0 | 0.09 Comm | 0.053685 | 0.053685 | 0.053685 | 0.0 | 0.58 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.01 Other | | 0.1497 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147094 ave 147094 max 147094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147094 Ave neighs/atom = 1268.05 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 : 1408688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408688 -3.0559727 -3.0559727 -2.7264577 3.4224294 -3.58263 -8.0191725 -3.0559727 0 1408700 -3.0560024 -3.0560024 -0.10019568 0.04969634 0.036809531 -0.3870929 -3.0560024 0 1408800 -3.0560087 -3.0560087 0.096107297 0.10787542 0.16740659 0.013039881 -3.0560087 0 1408900 -3.0560092 -3.0560092 0.22129499 0.36304492 0.29773617 0.0031038769 -3.0560092 0 1409000 -3.0560094 -3.0560094 0.012651354 -0.0030337348 0.030650521 0.010337275 -3.0560094 0 1409100 -3.0560094 -3.0560094 0.017851357 0.014505203 0.044226815 -0.0051779456 -3.0560094 0 1409200 -3.0560094 -3.0560094 0.005101969 0.01032571 0.0010926704 0.003887527 -3.0560094 0 1409300 -3.0560094 -3.0560094 -0.0007690589 -0.0011264908 0.00027419062 -0.0014548765 -3.0560094 0 1409394 -3.0560094 -3.0560094 -2.1529207e-08 -4.5250991e-08 1.0010487e-07 -1.194415e-07 -3.0560094 0 Loop time of 10.824 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 = -3.05597272064 -3.05600942694 -3.05600942694 Force two-norm initial, final = 0.0133001 1.94193e-08 Force max component initial, final = 0.0109746 4.11792e-09 Final line search alpha, max atom move = 0.5 2.05896e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.578 | 10.578 | 10.578 | 0.0 | 97.73 Neigh | 0.0082607 | 0.0082607 | 0.0082607 | 0.0 | 0.08 Comm | 0.062044 | 0.062044 | 0.062044 | 0.0 | 0.57 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.01 Other | | 0.1748 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147138 ave 147138 max 147138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147138 Ave neighs/atom = 1268.43 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 : 1409394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409394 -3.0561967 -3.0561967 -0.62193562 3.507991 -3.2964943 -2.0773036 -3.0561967 0 1409400 -3.0562042 -3.0562042 -0.086733337 0.17310772 -0.10720833 -0.3260994 -3.0562042 0 1409500 -3.0562075 -3.0562075 -0.061956664 -0.055469954 0.0059480053 -0.13634804 -3.0562075 0 1409600 -3.0562078 -3.0562078 0.0028066935 0.015061087 0.014299283 -0.02094029 -3.0562078 0 1409700 -3.0562078 -3.0562078 0.00082839739 0.0016152888 0.0032746945 -0.0024047912 -3.0562078 0 1409800 -3.0562078 -3.0562078 4.0250859e-05 0.00024697011 -0.00048556166 0.00035934413 -3.0562078 0 1409900 -3.0562078 -3.0562078 -0.00041054038 -0.00023394472 -0.00096114068 -3.6535756e-05 -3.0562078 0 1410000 -3.0562078 -3.0562078 9.8096429e-05 5.3455973e-05 9.6123597e-05 0.00014470972 -3.0562078 0 1410100 -3.0562078 -3.0562078 6.4500255e-07 -9.2706575e-07 5.5019805e-07 2.3118754e-06 -3.0562078 0 1410200 -3.0562078 -3.0562078 1.5401371e-07 1.6093944e-07 2.8009177e-08 2.730925e-07 -3.0562078 0 1410300 -3.0562078 -3.0562078 7.0954613e-09 1.756658e-08 2.142589e-09 1.5772149e-09 -3.0562078 0 1410400 -3.0562078 -3.0562078 8.2352047e-10 1.3444008e-09 1.5944182e-09 -4.6825752e-10 -3.0562078 0 1410421 -3.0562078 -3.0562078 -7.3198558e-11 -1.5806125e-10 -3.5351562e-11 -2.6182858e-11 -3.0562078 0 Loop time of 15.7499 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 = -3.05619673915 -3.05620781905 -3.05620781905 Force two-norm initial, final = 0.00738711 3.23275e-13 Force max component initial, final = 0.00480002 2.16232e-13 Final line search alpha, max atom move = 1 2.16232e-13 Iterations, force evaluations = 1027 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.405 | 15.405 | 15.405 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0898 | 0.0898 | 0.0898 | 0.0 | 0.57 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.01 Other | | 0.2538 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147218 ave 147218 max 147218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147218 Ave neighs/atom = 1269.12 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 : 1410421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410421 -3.0556234 -3.0556234 2.1494134 3.2974316 -2.6652916 5.8161002 -3.0556234 0 1410500 -3.0556487 -3.0556487 -0.34103622 -0.54422294 -0.57799496 0.099109231 -3.0556487 0 1410600 -3.0556494 -3.0556494 0.096762171 0.14995965 0.20745455 -0.067127688 -3.0556494 0 1410700 -3.0556496 -3.0556496 0.026151905 -0.0042082061 0.0013420402 0.081321882 -3.0556496 0 1410800 -3.0556496 -3.0556496 0.0066278772 0.0070377923 0.0059813183 0.006864521 -3.0556496 0 1410900 -3.0556496 -3.0556496 0.00015612066 5.525628e-05 0.0015153948 -0.0011022892 -3.0556496 0 1411000 -3.0556496 -3.0556496 -0.00077748731 -0.0012071486 -0.0004793462 -0.00064596711 -3.0556496 0 1411100 -3.0556496 -3.0556496 2.263021e-05 -0.00014011484 5.5745492e-05 0.00015225998 -3.0556496 0 1411200 -3.0556496 -3.0556496 1.1771356e-05 1.2132943e-05 9.3764776e-06 1.3804648e-05 -3.0556496 0 1411300 -3.0556496 -3.0556496 1.1041873e-05 7.0300142e-06 1.1227654e-05 1.4867951e-05 -3.0556496 0 1411400 -3.0556496 -3.0556496 4.0476201e-08 4.0793905e-08 2.2782165e-08 5.7852532e-08 -3.0556496 0 1411475 -3.0556496 -3.0556496 1.4593659e-11 -3.0565823e-10 -3.530945e-10 7.025337e-10 -3.0556496 0 Loop time of 16.1475 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 = -3.05562336126 -3.05564960022 -3.05564960022 Force two-norm initial, final = 0.0102739 2.70482e-12 Force max component initial, final = 0.0079579 9.6122e-13 Final line search alpha, max atom move = 0.5 4.8061e-13 Iterations, force evaluations = 1054 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.79 | 15.79 | 15.79 | 0.0 | 97.79 Neigh | 0.00406 | 0.00406 | 0.00406 | 0.0 | 0.03 Comm | 0.092343 | 0.092343 | 0.092343 | 0.0 | 0.57 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.01 Other | | 0.2595 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147202 ave 147202 max 147202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147202 Ave neighs/atom = 1268.98 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 : 1411475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411475 -3.0542699 -3.0542699 4.9816456 2.7208302 -1.8306754 14.054782 -3.0542699 0 1411500 -3.0543559 -3.0543559 -1.9172223 -0.69820855 -1.4062791 -3.6471791 -3.0543559 0 1411600 -3.0543635 -3.0543635 -0.52724171 -0.49400617 -0.73128989 -0.35642907 -3.0543635 0 1411700 -3.0543638 -3.0543638 0.052271659 0.031635392 -0.023589073 0.14876866 -3.0543638 0 1411800 -3.0543639 -3.0543639 0.0030020243 -0.0046630045 -0.003455384 0.017124462 -3.0543639 0 1411900 -3.0543639 -3.0543639 0.0019226595 -0.0086709083 0.017708682 -0.0032697955 -3.0543639 0 1412000 -3.0543639 -3.0543639 0.00060977429 -0.00016752239 0.0010723972 0.00092444802 -3.0543639 0 1412006 -3.0543639 -3.0543639 -0.0001202414 0.00019445636 -0.0001126949 -0.00044248566 -3.0543639 0 Loop time of 8.16098 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 = -3.0542699086 -3.05436389563 -3.05436389563 Force two-norm initial, final = 0.0205479 7.03185e-07 Force max component initial, final = 0.0192329 6.05468e-07 Final line search alpha, max atom move = 1 6.05468e-07 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9698 | 7.9698 | 7.9698 | 0.0 | 97.66 Neigh | 0.012425 | 0.012425 | 0.012425 | 0.0 | 0.15 Comm | 0.047174 | 0.047174 | 0.047174 | 0.0 | 0.58 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.01 Other | | 0.1309 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147062 ave 147062 max 147062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147062 Ave neighs/atom = 1267.78 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 : 1412006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412006 -3.0523641 -3.0523641 7.2134511 1.8486967 -1.0187782 20.810435 -3.0523641 0 1412100 -3.0525463 -3.0525463 -0.10162024 -0.06588286 -0.22641976 -0.012558116 -3.0525463 0 1412200 -3.0525467 -3.0525467 -0.011808131 -0.069076719 0.10249442 -0.068842096 -3.0525467 0 1412300 -3.0525467 -3.0525467 -0.002355602 0.0021829645 -0.0068829204 -0.00236685 -3.0525467 0 1412400 -3.0525467 -3.0525467 0.0012924733 0.00080834498 0.0017146426 0.0013544324 -3.0525467 0 1412500 -3.0525467 -3.0525467 -6.088173e-05 -0.00017369646 -5.400463e-05 4.5055897e-05 -3.0525467 0 1412600 -3.0525467 -3.0525467 -8.567116e-05 -0.0001442109 0.00021144532 -0.0003242479 -3.0525467 0 1412700 -3.0525467 -3.0525467 2.0388598e-05 1.5145036e-05 2.7842461e-05 1.8178297e-05 -3.0525467 0 1412800 -3.0525467 -3.0525467 1.1659054e-06 1.1023357e-06 3.9439368e-06 -1.5485561e-06 -3.0525467 0 1412900 -3.0525467 -3.0525467 -3.9166126e-08 4.1118432e-07 2.2985706e-06 -2.8272533e-06 -3.0525467 0 1412968 -3.0525467 -3.0525467 -5.1633705e-07 -1.0186017e-06 -1.5709883e-06 1.0405789e-06 -3.0525467 0 Loop time of 14.7309 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05236405103 -3.05254668444 -3.05254668444 Force two-norm initial, final = 0.0297327 2.94763e-09 Force max component initial, final = 0.0284857 2.15133e-09 Final line search alpha, max atom move = 1 2.15133e-09 Iterations, force evaluations = 962 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.396 | 14.396 | 14.396 | 0.0 | 97.73 Neigh | 0.012288 | 0.012288 | 0.012288 | 0.0 | 0.08 Comm | 0.084587 | 0.084587 | 0.084587 | 0.0 | 0.57 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.01 Other | | 0.2365 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146990 ave 146990 max 146990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146990 Ave neighs/atom = 1267.16 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 : 1412968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412968 -3.0502114 -3.0502114 8.4763593 0.87770403 -0.3607742 24.912148 -3.0502114 0 1413000 -3.0504455 -3.0504455 -1.3359455 -2.1764685 -2.3460574 0.51468921 -3.0504455 0 1413100 -3.0504579 -3.0504579 -0.12447342 0.018996291 -0.20459443 -0.18782213 -3.0504579 0 1413200 -3.0504581 -3.0504581 -0.014455596 -0.037379926 -0.02077527 0.014788409 -3.0504581 0 1413300 -3.0504582 -3.0504582 0.012068748 0.025125005 -0.0031243895 0.014205627 -3.0504582 0 1413400 -3.0504582 -3.0504582 -0.0022913298 -0.00019207339 -0.0052243418 -0.0014575743 -3.0504582 0 1413500 -3.0504582 -3.0504582 -0.00054183356 3.2158517e-06 -0.00099926716 -0.00062944937 -3.0504582 0 1413600 -3.0504582 -3.0504582 -2.3895827e-06 1.6138504e-06 -6.805468e-06 -1.9771305e-06 -3.0504582 0 1413672 -3.0504582 -3.0504582 3.6586812e-08 1.9373184e-07 -8.1563636e-08 -2.4077673e-09 -3.0504582 0 Loop time of 10.8314 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 = -3.05021139577 -3.05045818831 -3.05045818831 Force two-norm initial, final = 0.0354066 7.16403e-10 Force max component initial, final = 0.0341146 2.6546e-10 Final line search alpha, max atom move = 0.5 1.3273e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.578 | 10.578 | 10.578 | 0.0 | 97.66 Neigh | 0.016354 | 0.016354 | 0.016354 | 0.0 | 0.15 Comm | 0.062639 | 0.062639 | 0.062639 | 0.0 | 0.58 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.01 Other | | 0.1737 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146962 ave 146962 max 146962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146962 Ave neighs/atom = 1266.91 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 : 1413672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413672 -3.0480592 -3.0480592 8.8070107 0.040820395 0.096176126 26.284035 -3.0480592 0 1413700 -3.0483051 -3.0483051 -0.93529664 -0.72530275 -0.88135826 -1.1992289 -3.0483051 0 1413800 -3.0483215 -3.0483215 0.16466869 -0.21898259 0.21014986 0.50283879 -3.0483215 0 1413900 -3.0483244 -3.0483244 -0.27788392 -0.24303126 -0.36109856 -0.22952194 -3.0483244 0 1414000 -3.0483252 -3.0483252 0.11726146 0.10782363 0.22833091 0.015629836 -3.0483252 0 1414100 -3.0483255 -3.0483255 0.024532623 0.015025617 0.015875923 0.042696331 -3.0483255 0 1414200 -3.0483255 -3.0483255 -0.0035690576 -0.0097371002 -0.0061782452 0.0052081727 -3.0483255 0 1414300 -3.0483255 -3.0483255 -0.00051996924 -0.00038927903 -0.002435578 0.0012649493 -3.0483255 0 1414379 -3.0483255 -3.0483255 2.0089973e-07 -7.6035703e-08 4.0604996e-07 2.7268495e-07 -3.0483255 0 Loop time of 10.8361 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 = -3.04805919009 -3.04832552929 -3.04832552929 Force two-norm initial, final = 0.0373097 2.59332e-08 Force max component initial, final = 0.0360115 4.53052e-09 Final line search alpha, max atom move = 0.5 2.26526e-09 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.587 | 10.587 | 10.587 | 0.0 | 97.70 Neigh | 0.012264 | 0.012264 | 0.012264 | 0.0 | 0.11 Comm | 0.062275 | 0.062275 | 0.062275 | 0.0 | 0.57 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.01 Other | | 0.1734 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146870 ave 146870 max 146870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146870 Ave neighs/atom = 1266.12 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 : 1414379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414379 -3.0460538 -3.0460538 8.4436026 -0.61544743 0.3393191 25.606936 -3.0460538 0 1414400 -3.0462778 -3.0462778 -0.34580464 -0.49086321 -0.43128306 -0.11526764 -3.0462778 0 1414500 -3.0463013 -3.0463013 0.10708749 0.44080103 -0.043429982 -0.076108575 -3.0463013 0 1414600 -3.046302 -3.046302 0.065671056 -0.13688375 0.17740299 0.15649393 -3.046302 0 1414700 -3.0463022 -3.0463022 0.062200857 0.1465295 -0.058688504 0.098761571 -3.0463022 0 1414800 -3.0463023 -3.0463023 -0.0034964786 -0.0016688527 -0.0074412184 -0.0013793648 -3.0463023 0 1414900 -3.0463023 -3.0463023 -0.00018499643 0.0011115334 -0.0018455374 0.00017901468 -3.0463023 0 1415000 -3.0463023 -3.0463023 -3.5806763e-06 5.4634553e-05 -8.4629096e-05 1.9252514e-05 -3.0463023 0 1415086 -3.0463023 -3.0463023 2.4085536e-07 1.7461567e-07 2.1881661e-07 3.2913381e-07 -3.0463023 0 Loop time of 10.811 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 = -3.04605378861 -3.04630229931 -3.04630229931 Force two-norm initial, final = 0.0363437 7.60108e-09 Force max component initial, final = 0.0351028 1.71184e-09 Final line search alpha, max atom move = 0.5 8.5592e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.562 | 10.562 | 10.562 | 0.0 | 97.70 Neigh | 0.012151 | 0.012151 | 0.012151 | 0.0 | 0.11 Comm | 0.06216 | 0.06216 | 0.06216 | 0.0 | 0.57 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.01 Other | | 0.1736 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146814 ave 146814 max 146814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146814 Ave neighs/atom = 1265.64 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 : 1415086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415086 -3.0442652 -3.0442652 7.6556243 -1.0280669 0.43758648 23.557353 -3.0442652 0 1415100 -3.044445 -3.044445 3.2192958 2.9320113 3.1295277 3.5963485 -3.044445 0 1415200 -3.0444712 -3.0444712 0.37000067 0.77082315 0.44740164 -0.10822276 -3.0444712 0 1415300 -3.044473 -3.044473 0.096561936 0.068843157 -0.092444518 0.31328717 -3.044473 0 1415400 -3.0444741 -3.0444741 -0.15864897 -0.008848718 -0.10406252 -0.36303568 -3.0444741 0 1415500 -3.0444749 -3.0444749 0.03169338 -0.030909785 -0.061858123 0.18784805 -3.0444749 0 1415600 -3.0444749 -3.0444749 0.00076451947 -0.0011540673 -0.0004875348 0.0039351605 -3.0444749 0 1415700 -3.0444749 -3.0444749 0.00054503607 -0.00026274322 -0.00055627809 0.0024541295 -3.0444749 0 1415800 -3.0444749 -3.0444749 -5.5227877e-05 -4.3196604e-05 -0.00044091536 0.00031842833 -3.0444749 0 1415810 -3.0444749 -3.0444749 1.6175573e-05 -4.8420198e-05 0.00012415201 -2.720509e-05 -3.0444749 0 Loop time of 11.0458 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 = -3.04426516092 -3.04447492705 -3.04447492705 Force two-norm initial, final = 0.0334497 4.45784e-07 Force max component initial, final = 0.0323106 1.7036e-07 Final line search alpha, max atom move = 0.5 8.51799e-08 Iterations, force evaluations = 724 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.795 | 10.795 | 10.795 | 0.0 | 97.73 Neigh | 0.0081129 | 0.0081129 | 0.0081129 | 0.0 | 0.07 Comm | 0.063396 | 0.063396 | 0.063396 | 0.0 | 0.57 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.01 Other | | 0.1781 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146690 ave 146690 max 146690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146690 Ave neighs/atom = 1264.57 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 : 1415810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415810 -3.0427192 -3.0427192 6.6918508 -1.2142351 0.46335206 20.826435 -3.0427192 0 1415900 -3.0428783 -3.0428783 0.65745482 0.83303812 0.28765187 0.85167447 -3.0428783 0 1416000 -3.042883 -3.042883 -0.20613206 0.085437972 -0.035423413 -0.66841073 -3.042883 0 1416100 -3.0428834 -3.0428834 -0.023348098 -0.10923901 -0.021150805 0.060345519 -3.0428834 0 1416200 -3.0428835 -3.0428835 -0.13885783 -0.1373036 -0.14358113 -0.13568875 -3.0428835 0 1416300 -3.0428835 -3.0428835 0.00084487841 0.0019114353 0.0018075279 -0.0011843279 -3.0428835 0 1416400 -3.0428835 -3.0428835 0.00048900634 0.00026117462 0.00029090333 0.00091494107 -3.0428835 0 1416500 -3.0428835 -3.0428835 -0.0003213029 -0.00039748657 -0.00037503719 -0.00019138495 -3.0428835 0 1416513 -3.0428835 -3.0428835 7.950644e-06 5.9630892e-06 8.081356e-06 9.8074869e-06 -3.0428835 0 Loop time of 10.7538 on 1 procs for 703 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 = -3.04271916157 -3.04288352824 -3.04288352824 Force two-norm initial, final = 0.0295867 7.25563e-08 Force max component initial, final = 0.0285794 1.58665e-08 Final line search alpha, max atom move = 0.5 7.93326e-09 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.507 | 10.507 | 10.507 | 0.0 | 97.70 Neigh | 0.010071 | 0.010071 | 0.010071 | 0.0 | 0.09 Comm | 0.061865 | 0.061865 | 0.061865 | 0.0 | 0.58 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.01 Other | | 0.1743 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146602 ave 146602 max 146602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146602 Ave neighs/atom = 1263.81 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 : 1416513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416513 -3.0414203 -3.0414203 5.6335795 -1.2580639 0.41866978 17.740133 -3.0414203 0 1416600 -3.0415394 -3.0415394 0.98973681 1.2990298 1.205121 0.46505955 -3.0415394 0 1416700 -3.0415408 -3.0415408 0.0013738926 0.023313519 -0.0039891529 -0.015202689 -3.0415408 0 1416800 -3.0415408 -3.0415408 -0.0066676 -0.0023070668 -0.01466948 -0.0030262533 -3.0415408 0 1416900 -3.0415408 -3.0415408 0.00041739046 -0.00013938413 0.0009397643 0.00045179122 -3.0415408 0 1417000 -3.0415408 -3.0415408 6.9002262e-05 0.00015377588 -5.8996709e-05 0.00011222762 -3.0415408 0 1417100 -3.0415408 -3.0415408 -1.1424952e-06 -1.8893631e-05 1.5597714e-05 -1.3156844e-07 -3.0415408 0 1417200 -3.0415408 -3.0415408 -3.4613893e-07 -1.4775386e-07 -3.555613e-07 -5.3510163e-07 -3.0415408 0 1417279 -3.0415408 -3.0415408 1.7210265e-08 -9.2031961e-08 1.1514299e-07 2.851977e-08 -3.0415408 0 Loop time of 11.6835 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04142032661 -3.04154082184 -3.04154082184 Force two-norm initial, final = 0.0252189 2.06674e-10 Force max component initial, final = 0.0243554 1.58136e-10 Final line search alpha, max atom move = 1 1.58136e-10 Iterations, force evaluations = 766 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.414 | 11.414 | 11.414 | 0.0 | 97.69 Neigh | 0.012343 | 0.012343 | 0.012343 | 0.0 | 0.11 Comm | 0.067518 | 0.067518 | 0.067518 | 0.0 | 0.58 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.01 Other | | 0.1885 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146462 ave 146462 max 146462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146462 Ave neighs/atom = 1262.6 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 : 1417279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417279 -3.0403633 -3.0403633 4.5806261 -1.1647433 0.34902195 14.5576 -3.0403633 0 1417300 -3.040433 -3.040433 -0.43902876 0.62690046 -1.2153609 -0.72862587 -3.040433 0 1417400 -3.040444 -3.040444 0.077066734 -0.072555586 0.56123221 -0.25747642 -3.040444 0 1417500 -3.0404456 -3.0404456 0.080961298 0.11130398 0.17161805 -0.040038138 -3.0404456 0 1417600 -3.0404456 -3.0404456 -0.038737466 -0.055637485 -0.016123298 -0.044451613 -3.0404456 0 1417700 -3.0404457 -3.0404457 0.020450227 0.013764544 0.0280662 0.019519937 -3.0404457 0 1417800 -3.0404457 -3.0404457 -0.0022774792 -0.0041542493 -0.0040546071 0.0013764188 -3.0404457 0 1417873 -3.0404457 -3.0404457 0.00013433508 0.00097075728 -0.00019839534 -0.0003693567 -3.0404457 0 Loop time of 9.07929 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 = -3.04036332483 -3.04044565608 -3.04044565608 Force two-norm initial, final = 0.020707 1.47684e-06 Force max component initial, final = 0.0199942 1.33379e-06 Final line search alpha, max atom move = 1 1.33379e-06 Iterations, force evaluations = 594 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8678 | 8.8678 | 8.8678 | 0.0 | 97.67 Neigh | 0.012097 | 0.012097 | 0.012097 | 0.0 | 0.13 Comm | 0.052518 | 0.052518 | 0.052518 | 0.0 | 0.58 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.01 Other | | 0.1461 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146478 ave 146478 max 146478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146478 Ave neighs/atom = 1262.74 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 : 1417873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417873 -3.0395395 -3.0395395 3.5725653 -0.97793165 0.29945468 11.396173 -3.0395395 0 1417900 -3.0395871 -3.0395871 -0.88582139 -0.341153 -1.469061 -0.84725021 -3.0395871 0 1418000 -3.0395908 -3.0395908 -0.12421983 -0.015720185 0.016417209 -0.37335651 -3.0395908 0 1418100 -3.0395909 -3.0395909 0.0087627036 0.016328822 0.022083194 -0.012123905 -3.0395909 0 1418200 -3.0395909 -3.0395909 0.03105022 0.036057254 0.044336771 0.012756635 -3.0395909 0 1418300 -3.0395909 -3.0395909 -0.0075784938 -0.014803905 -0.015969635 0.0080380585 -3.0395909 0 1418400 -3.0395909 -3.0395909 -4.3637108e-05 -2.9258219e-05 -3.090439e-05 -7.0748714e-05 -3.0395909 0 1418500 -3.0395909 -3.0395909 -1.7630932e-05 8.3901861e-06 4.1497633e-06 -6.5432744e-05 -3.0395909 0 1418582 -3.0395909 -3.0395909 5.9344836e-10 -2.1360863e-08 1.8444876e-08 4.696332e-09 -3.0395909 0 Loop time of 10.823 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 = -3.0395394693 -3.03959092454 -3.03959092454 Force two-norm initial, final = 0.0162195 7.3145e-10 Force max component initial, final = 0.0156574 1.4091e-10 Final line search alpha, max atom move = 0.5 7.04548e-11 Iterations, force evaluations = 709 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.577 | 10.577 | 10.577 | 0.0 | 97.73 Neigh | 0.008117 | 0.008117 | 0.008117 | 0.0 | 0.07 Comm | 0.06229 | 0.06229 | 0.06229 | 0.0 | 0.58 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.01 Other | | 0.1745 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146424 ave 146424 max 146424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146424 Ave neighs/atom = 1262.28 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 : 1418582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418582 -3.0389397 -3.0389397 2.585337 -0.75971735 0.21538256 8.3003458 -3.0389397 0 1418600 -3.0389626 -3.0389626 -0.57102193 -0.95416283 -1.1875105 0.42860751 -3.0389626 0 1418700 -3.0389672 -3.0389672 0.053732613 0.15313894 0.19356419 -0.18550529 -3.0389672 0 1418800 -3.0389678 -3.0389678 -0.013569691 -0.11042192 0.080315508 -0.010602659 -3.0389678 0 1418900 -3.0389678 -3.0389678 0.026574726 0.011775784 0.061203169 0.006745224 -3.0389678 0 1419000 -3.0389678 -3.0389678 -0.018078528 -0.016855464 -0.018265043 -0.019115077 -3.0389678 0 1419100 -3.0389679 -3.0389679 -0.0036096889 0.00086081327 -0.0017926548 -0.0098972251 -3.0389679 0 1419200 -3.0389679 -3.0389679 -0.00023526018 -0.00022894764 -0.0016275228 0.0011506899 -3.0389679 0 1419300 -3.0389679 -3.0389679 0.00029953712 0.00037608724 0.00048566976 3.6854379e-05 -3.0389679 0 1419400 -3.0389679 -3.0389679 9.5699881e-05 -8.6962276e-05 4.3372159e-05 0.00033068976 -3.0389679 0 1419500 -3.0389679 -3.0389679 0.00013437144 0.00015739042 8.841362e-05 0.00015731027 -3.0389679 0 1419600 -3.0389679 -3.0389679 1.2910563e-05 4.1731943e-05 1.6517531e-05 -1.9517784e-05 -3.0389679 0 1419637 -3.0389679 -3.0389679 -8.140401e-05 -0.00017859076 -0.00011434399 4.872272e-05 -3.0389679 0 Loop time of 16.1076 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 = -3.03893970094 -3.03896785395 -3.03896785395 Force two-norm initial, final = 0.0118239 3.18707e-07 Force max component initial, final = 0.0114071 2.45488e-07 Final line search alpha, max atom move = 0.5 1.22744e-07 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.745 | 15.745 | 15.745 | 0.0 | 97.75 Neigh | 0.0081885 | 0.0081885 | 0.0081885 | 0.0 | 0.05 Comm | 0.092688 | 0.092688 | 0.092688 | 0.0 | 0.58 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.01 Other | | 0.2606 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146417 ave 146417 max 146417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146417 Ave neighs/atom = 1262.22 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 : 1419637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419637 -3.0385564 -3.0385564 1.6475364 -0.49348033 0.13246048 5.303629 -3.0385564 0 1419700 -3.0385684 -3.0385684 -0.086975032 -0.011411503 0.20785661 -0.4573702 -3.0385684 0 1419800 -3.0385687 -3.0385687 0.021938679 0.030085617 0.025358461 0.01037196 -3.0385687 0 1419900 -3.0385687 -3.0385687 0.0063704407 0.005763424 0.0047482249 0.0085996732 -3.0385687 0 1419992 -3.0385687 -3.0385687 -4.2692227e-08 5.6685345e-07 -9.849439e-07 2.9001377e-07 -3.0385687 0 Loop time of 5.42078 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 = -3.03855644489 -3.0385686894 -3.0385686894 Force two-norm initial, final = 0.0075667 5.01459e-08 Force max component initial, final = 0.00729017 1.14191e-08 Final line search alpha, max atom move = 0.5 5.70953e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2976 | 5.2976 | 5.2976 | 0.0 | 97.73 Neigh | 0.0041461 | 0.0041461 | 0.0041461 | 0.0 | 0.08 Comm | 0.031275 | 0.031275 | 0.031275 | 0.0 | 0.58 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Other | | 0.08733 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146389 ave 146389 max 146389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146389 Ave neighs/atom = 1261.97 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419992 -3.0383846 -3.0383846 0.74093752 -0.21744893 0.053544746 2.3867167 -3.0383846 0 1420000 -3.0383868 -3.0383868 -0.31835323 0.13552505 -0.4899658 -0.60061893 -3.0383868 0 1420100 -3.0383879 -3.0383879 -0.0079017692 -0.036445867 0.10776823 -0.095027668 -3.0383879 0 1420200 -3.0383879 -3.0383879 -0.0010987725 -0.0013245904 -0.00065669397 -0.0013150332 -3.0383879 0 1420300 -3.0383879 -3.0383879 -0.00016625426 -0.0027435938 0.00055501977 0.0016898112 -3.0383879 0 1420348 -3.0383879 -3.0383879 -0.00011516131 4.0570981e-05 -0.00044322474 5.7169829e-05 -3.0383879 0 Loop time of 5.42293 on 1 procs for 356 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 = -3.0383845731 -3.03838791266 -3.03838791266 Force two-norm initial, final = 0.00343923 6.93776e-07 Force max component initial, final = 0.00328112 6.09353e-07 Final line search alpha, max atom move = 0.5 3.04676e-07 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3036 | 5.3036 | 5.3036 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030873 | 0.030873 | 0.030873 | 0.0 | 0.57 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Other | | 0.08795 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146322 ave 146322 max 146322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146322 Ave neighs/atom = 1261.4 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 : 1420348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420348 -3.0384219 -3.0384219 -0.14020875 0.041028573 -0.017751242 -0.44390357 -3.0384219 0 1420400 -3.0384229 -3.0384229 -0.028385463 -0.03563316 0.0048727001 -0.05439593 -3.0384229 0 1420500 -3.0384229 -3.0384229 -0.012179376 -0.014401495 -0.01573813 -0.0063985043 -3.0384229 0 1420600 -3.0384229 -3.0384229 -0.0020577582 0.0018712594 0.0022696322 -0.010314166 -3.0384229 0 1420700 -3.038423 -3.038423 0.0035804936 0.015452489 0.0021425696 -0.0068535774 -3.038423 0 1420800 -3.038423 -3.038423 0.00079026978 -0.00013206019 0.00038317867 0.0021196908 -3.038423 0 1420900 -3.038423 -3.038423 8.9972775e-06 -2.8631563e-05 3.2454945e-05 2.3168451e-05 -3.038423 0 1421000 -3.038423 -3.038423 -1.4117472e-06 -8.6154242e-06 4.5772154e-06 -1.9703258e-07 -3.038423 0 1421017 -3.038423 -3.038423 2.9815186e-05 3.9493305e-05 1.2003731e-05 3.7948521e-05 -3.038423 0 Loop time of 10.1664 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 = -3.03842185135 -3.03842295476 -3.03842295476 Force two-norm initial, final = 0.000827653 7.72433e-08 Force max component initial, final = 0.000610289 5.42957e-08 Final line search alpha, max atom move = 1 5.42957e-08 Iterations, force evaluations = 669 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9426 | 9.9426 | 9.9426 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058439 | 0.058439 | 0.058439 | 0.0 | 0.57 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.01 Other | | 0.1645 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146317 ave 146317 max 146317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146317 Ave neighs/atom = 1261.35 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 : 1421017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421017 -3.0386688 -3.0386688 -0.98741534 0.31628745 -0.09026831 -3.1882652 -3.0386688 0 1421100 -3.0386739 -3.0386739 -0.052838574 -0.13966599 -0.03269869 0.013848954 -3.0386739 0 1421200 -3.0386741 -3.0386741 -0.038476908 -0.064135475 -0.044292225 -0.0070030242 -3.0386741 0 1421300 -3.0386741 -3.0386741 -0.03388258 -0.024949816 -0.05809596 -0.018601964 -3.0386741 0 1421400 -3.0386741 -3.0386741 0.0086441 0.01828063 -0.0060668554 0.013718525 -3.0386741 0 1421500 -3.0386741 -3.0386741 0.0032342981 0.0049402987 0.0011136011 0.0036489945 -3.0386741 0 1421600 -3.0386741 -3.0386741 0.0036887199 0.0065995631 0.001289505 0.0031770917 -3.0386741 0 1421700 -3.0386741 -3.0386741 0.00063033705 0.0019806318 -0.00017462231 8.5001691e-05 -3.0386741 0 1421800 -3.0386741 -3.0386741 -3.579959e-05 4.1661512e-06 4.415726e-06 -0.00011598065 -3.0386741 0 1421900 -3.0386741 -3.0386741 -1.0259676e-05 -7.2050298e-05 -8.3991938e-05 0.00012526321 -3.0386741 0 1422000 -3.0386741 -3.0386741 3.9319959e-06 7.8963711e-06 8.5285108e-06 -4.6288942e-06 -3.0386741 0 1422075 -3.0386741 -3.0386741 -2.0179577e-08 1.8590994e-07 -2.2066669e-07 -2.5781973e-08 -3.0386741 0 Loop time of 16.104 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 = -3.03866882051 -3.03867413799 -3.03867413799 Force two-norm initial, final = 0.00456864 3.65776e-09 Force max component initial, final = 0.00438325 6.88728e-10 Final line search alpha, max atom move = 0.5 3.44364e-10 Iterations, force evaluations = 1058 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.75 | 15.75 | 15.75 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092671 | 0.092671 | 0.092671 | 0.0 | 0.58 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.01 Other | | 0.2604 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146373 ave 146373 max 146373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146373 Ave neighs/atom = 1261.84 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 : 1422075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422075 -3.0391292 -3.0391292 -1.8333687 0.54773956 -0.16330568 -5.8845399 -3.0391292 0 1422100 -3.0391431 -3.0391431 0.4047129 1.532545 0.24309625 -0.56150259 -3.0391431 0 1422200 -3.0391451 -3.0391451 0.12064595 0.23523702 0.17326273 -0.046561914 -3.0391451 0 1422300 -3.0391451 -3.0391451 0.0013716239 0.012392123 0.0076224185 -0.01589967 -3.0391451 0 1422400 -3.0391451 -3.0391451 -0.0088939967 0.0013572427 0.012180382 -0.040219615 -3.0391451 0 1422500 -3.0391451 -3.0391451 -0.00010773942 -9.1671272e-05 -9.0992261e-05 -0.00014055473 -3.0391451 0 1422600 -3.0391451 -3.0391451 -3.1274238e-05 -4.2538233e-05 -2.7324676e-05 -2.3959804e-05 -3.0391451 0 1422700 -3.0391451 -3.0391451 -8.1763507e-08 -1.6585158e-07 -1.4615796e-07 6.6719021e-08 -3.0391451 0 1422716 -3.0391451 -3.0391451 2.0132341e-08 1.7035743e-07 1.4196271e-07 -2.5192312e-07 -3.0391451 0 Loop time of 9.78011 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03912924764 -3.03914513563 -3.03914513563 Force two-norm initial, final = 0.00838745 4.66788e-10 Force max component initial, final = 0.00808945 3.46317e-10 Final line search alpha, max atom move = 1 3.46317e-10 Iterations, force evaluations = 641 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5609 | 9.5609 | 9.5609 | 0.0 | 97.76 Neigh | 0.004015 | 0.004015 | 0.004015 | 0.0 | 0.04 Comm | 0.056169 | 0.056169 | 0.056169 | 0.0 | 0.57 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.01 Other | | 0.1582 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146560 ave 146560 max 146560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146560 Ave neighs/atom = 1263.45 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422716 -3.0398094 -3.0398094 -2.6597785 0.75799675 -0.22516025 -8.5121719 -3.0398094 0 1422800 -3.0398414 -3.0398414 -0.30090313 0.20580304 -0.84454969 -0.26396272 -3.0398414 0 1422900 -3.0398422 -3.0398422 0.043737461 -0.017618086 0.11492701 0.033903463 -3.0398422 0 1423000 -3.0398422 -3.0398422 0.009254892 0.036219424 -0.033791502 0.025336754 -3.0398422 0 1423100 -3.0398422 -3.0398422 0.00040145444 0.0021283642 -0.0017643925 0.00084039165 -3.0398422 0 1423200 -3.0398422 -3.0398422 0.0019052297 0.0010691638 0.0020403418 0.0026061836 -3.0398422 0 1423300 -3.0398422 -3.0398422 -9.8862544e-05 -0.00012466873 -1.040262e-05 -0.00016151628 -3.0398422 0 1423400 -3.0398422 -3.0398422 8.1804859e-06 -2.4304708e-06 9.4340016e-06 1.7537927e-05 -3.0398422 0 1423422 -3.0398422 -3.0398422 2.9291078e-09 3.2307635e-08 -5.36477e-08 3.0127388e-08 -3.0398422 0 Loop time of 10.7646 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 = -3.03980941808 -3.03984222155 -3.03984222155 Force two-norm initial, final = 0.0121173 3.36317e-09 Force max component initial, final = 0.0116999 6.70223e-10 Final line search alpha, max atom move = 0.5 3.35111e-10 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.524 | 10.524 | 10.524 | 0.0 | 97.76 Neigh | 0.004102 | 0.004102 | 0.004102 | 0.0 | 0.04 Comm | 0.062192 | 0.062192 | 0.062192 | 0.0 | 0.58 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.01 Other | | 0.1736 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146692 ave 146692 max 146692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146692 Ave neighs/atom = 1264.59 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423422 -3.0407177 -3.0407177 -3.4797125 0.91605542 -0.28882045 -11.066372 -3.0407177 0 1423500 -3.0407713 -3.0407713 0.53870897 0.33852755 0.46337082 0.81422854 -3.0407713 0 1423600 -3.0407732 -3.0407732 0.010723819 -0.14148538 -0.021912819 0.19556965 -3.0407732 0 1423700 -3.0407735 -3.0407735 0.016031954 -0.10740059 0.12069614 0.034800317 -3.0407735 0 1423800 -3.0407737 -3.0407737 0.0091216332 0.019754636 -0.0031932582 0.010803522 -3.0407737 0 1423900 -3.0407737 -3.0407737 -0.0026214941 0.0042398887 -0.0080502089 -0.0040541621 -3.0407737 0 1424000 -3.0407737 -3.0407737 -0.00033155244 -0.00016151299 -0.00024084304 -0.00059230127 -3.0407737 0 1424100 -3.0407737 -3.0407737 -1.5679153e-06 -2.8607165e-06 2.6477408e-06 -4.4907701e-06 -3.0407737 0 1424127 -3.0407737 -3.0407737 4.403647e-08 -7.888257e-07 5.0501773e-07 4.1591738e-07 -3.0407737 0 Loop time of 10.7852 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 = -3.04071768982 -3.04077368472 -3.04077368472 Force two-norm initial, final = 0.0157424 1.57541e-09 Force max component initial, final = 0.0152072 1.08364e-09 Final line search alpha, max atom move = 0.5 5.4182e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.544 | 10.544 | 10.544 | 0.0 | 97.76 Neigh | 0.0039892 | 0.0039892 | 0.0039892 | 0.0 | 0.04 Comm | 0.061761 | 0.061761 | 0.061761 | 0.0 | 0.57 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.01 Other | | 0.1747 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146738 ave 146738 max 146738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146738 Ave neighs/atom = 1264.98 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 : 1424127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424127 -3.0418629 -3.0418629 -4.2897831 1.0168341 -0.33437382 -13.55181 -3.0418629 0 1424200 -3.0419473 -3.0419473 0.040563223 -0.1530145 0.18541532 0.089288849 -3.0419473 0 1424300 -3.0419479 -3.0419479 0.019287308 0.20071415 -0.079428129 -0.063424101 -3.0419479 0 1424400 -3.0419481 -3.0419481 -0.0024167926 0.0017108037 0.013284605 -0.022245786 -3.0419481 0 1424500 -3.0419482 -3.0419482 0.0045835574 0.0018856252 0.0051818033 0.0066832436 -3.0419482 0 1424600 -3.0419482 -3.0419482 0.00040787598 -0.0008007623 0.0010607565 0.00096363375 -3.0419482 0 1424700 -3.0419482 -3.0419482 0.00052989035 0.001028659 -0.00097433915 0.0015353512 -3.0419482 0 1424800 -3.0419482 -3.0419482 3.1457822e-05 -1.1161338e-08 3.2858962e-05 6.1525664e-05 -3.0419482 0 1424833 -3.0419482 -3.0419482 5.500638e-08 4.2966168e-06 -2.4797956e-06 -1.651802e-06 -3.0419482 0 Loop time of 10.7932 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 = -3.04186286242 -3.04194816032 -3.04194816032 Force two-norm initial, final = 0.0192658 4.50259e-08 Force max component initial, final = 0.0186172 9.69273e-09 Final line search alpha, max atom move = 0.5 4.84637e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.552 | 10.552 | 10.552 | 0.0 | 97.77 Neigh | 0.0039792 | 0.0039792 | 0.0039792 | 0.0 | 0.04 Comm | 0.062051 | 0.062051 | 0.062051 | 0.0 | 0.57 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.01 Other | | 0.1742 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146802 ave 146802 max 146802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146802 Ave neighs/atom = 1265.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424833 -3.0432514 -3.0432514 -5.0975609 1.0309426 -0.3750849 -15.948541 -3.0432514 0 1424900 -3.0433663 -3.0433663 -1.0045739 0.12290693 -1.4238173 -1.7128113 -3.0433663 0 1425000 -3.0433709 -3.0433709 0.29786015 0.24012402 0.037942862 0.61551358 -3.0433709 0 1425100 -3.0433713 -3.0433713 -0.045135421 -0.054335955 -0.0090809202 -0.071989388 -3.0433713 0 1425200 -3.0433714 -3.0433714 0.0024846494 0.0015986441 -0.096275654 0.10213096 -3.0433714 0 1425300 -3.0433714 -3.0433714 -0.011274802 -0.06119629 -0.0061718352 0.033543718 -3.0433714 0 1425400 -3.0433714 -3.0433714 0.0015418117 0.0026191859 0.0014282234 0.00057802595 -3.0433714 0 1425500 -3.0433714 -3.0433714 -0.00013838906 -0.00010516022 -0.00022642995 -8.3576997e-05 -3.0433714 0 1425537 -3.0433714 -3.0433714 -2.6339404e-06 -8.5457079e-06 4.2508286e-06 -3.606942e-06 -3.0433714 0 Loop time of 10.7576 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 = -3.04325135178 -3.04337137735 -3.04337137735 Force two-norm initial, final = 0.0226562 1.6504e-08 Force max component initial, final = 0.0219019 1.17301e-08 Final line search alpha, max atom move = 0.5 5.86504e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.518 | 10.518 | 10.518 | 0.0 | 97.77 Neigh | 0.0039792 | 0.0039792 | 0.0039792 | 0.0 | 0.04 Comm | 0.06172 | 0.06172 | 0.06172 | 0.0 | 0.57 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.01 Other | | 0.173 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146866 ave 146866 max 146866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146866 Ave neighs/atom = 1266.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425537 -3.0448833 -3.0448833 -5.8554439 0.93669977 -0.39130581 -18.111726 -3.0448833 0 1425600 -3.0450391 -3.0450391 -0.22720208 0.016075703 -0.1111389 -0.58654303 -3.0450391 0 1425700 -3.0450411 -3.0450411 0.11349125 0.11942141 0.19767388 0.023378456 -3.0450411 0 1425800 -3.0450412 -3.0450412 0.01078463 0.029303969 0.02750948 -0.024459558 -3.0450412 0 1425900 -3.0450412 -3.0450412 -0.0001225277 -0.00023572509 -0.00048289898 0.00035104098 -3.0450412 0 1425901 -3.0450412 -3.0450412 -0.0001225277 -0.00023572509 -0.00048289898 0.00035104098 -3.0450412 0 Loop time of 5.56211 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 = -3.04488330207 -3.0450411823 -3.0450411823 Force two-norm initial, final = 0.0257138 9.83334e-07 Force max component initial, final = 0.024862 6.62596e-07 Final line search alpha, max atom move = 0.5 3.31298e-07 Iterations, force evaluations = 364 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4317 | 5.4317 | 5.4317 | 0.0 | 97.66 Neigh | 0.0080709 | 0.0080709 | 0.0080709 | 0.0 | 0.15 Comm | 0.032375 | 0.032375 | 0.032375 | 0.0 | 0.58 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.01 Other | | 0.08949 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146807 ave 146807 max 146807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146807 Ave neighs/atom = 1265.58 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 : 1425901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425901 -3.0467431 -3.0467431 -6.5207883 0.70061309 -0.35114151 -19.911837 -3.0467431 0 1426000 -3.0469348 -3.0469348 -0.083740385 -0.48908456 0.10257882 0.13528458 -3.0469348 0 1426100 -3.0469376 -3.0469376 0.12944557 -0.059966619 0.30565593 0.14264739 -3.0469376 0 1426200 -3.0469377 -3.0469377 -0.039377493 -0.076936938 -0.015988254 -0.025207285 -3.0469377 0 1426300 -3.0469378 -3.0469378 0.023842213 0.017634303 0.058866991 -0.0049746541 -3.0469378 0 1426400 -3.0469378 -3.0469378 8.5866044e-06 0.00010504928 2.9326873e-05 -0.00010861634 -3.0469378 0 1426500 -3.0469378 -3.0469378 -5.5034525e-06 -9.2259466e-09 -7.4602489e-06 -9.0408826e-06 -3.0469378 0 1426542 -3.0469378 -3.0469378 1.227498e-07 -5.0672468e-08 1.488169e-07 2.7010498e-07 -3.0469378 0 Loop time of 9.85945 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04674312004 -3.04693777974 -3.04693777974 Force two-norm initial, final = 0.0282538 6.79402e-10 Force max component initial, final = 0.02732 3.70608e-10 Final line search alpha, max atom move = 0.5 1.85304e-10 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6353 | 9.6353 | 9.6353 | 0.0 | 97.73 Neigh | 0.0081253 | 0.0081253 | 0.0081253 | 0.0 | 0.08 Comm | 0.056574 | 0.056574 | 0.056574 | 0.0 | 0.57 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.01 Other | | 0.1586 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146902 ave 146902 max 146902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146902 Ave neighs/atom = 1266.4 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 : 1426542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426542 -3.048786 -3.048786 -6.980183 0.33247257 -0.22909151 -21.04393 -3.048786 0 1426600 -3.0489977 -3.0489977 -0.39902761 -0.55352904 -0.84443101 0.20087722 -3.0489977 0 1426700 -3.0490068 -3.0490068 -0.57651052 -0.53633797 -0.51735549 -0.67583811 -3.0490068 0 1426800 -3.0490078 -3.0490078 -0.13239532 -0.039407779 -0.17630968 -0.1814685 -3.0490078 0 1426900 -3.0490081 -3.0490081 0.00838484 -0.058549918 -0.13237391 0.21607835 -3.0490081 0 1427000 -3.0490081 -3.0490081 -0.0033602634 -0.0047525267 -0.00361691 -0.0017113535 -3.0490081 0 1427100 -3.0490081 -3.0490081 -1.7482631e-05 9.5031649e-05 1.2204363e-06 -0.00014869998 -3.0490081 0 1427200 -3.0490081 -3.0490081 1.4280603e-05 3.0158878e-05 1.1730526e-05 9.5240712e-07 -3.0490081 0 1427248 -3.0490081 -3.0490081 1.4472051e-10 -1.4185303e-09 6.5542435e-09 -4.7015517e-09 -3.0490081 0 Loop time of 10.8325 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 = -3.04878599264 -3.04900814251 -3.04900814251 Force two-norm initial, final = 0.0298546 2.90297e-10 Force max component initial, final = 0.0288582 5.02405e-11 Final line search alpha, max atom move = 0.5 2.51202e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.588 | 10.588 | 10.588 | 0.0 | 97.74 Neigh | 0.0080171 | 0.0080171 | 0.0080171 | 0.0 | 0.07 Comm | 0.061919 | 0.061919 | 0.061919 | 0.0 | 0.57 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.01 Other | | 0.174 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146998 ave 146998 max 146998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146998 Ave neighs/atom = 1267.22 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 : 1427248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427248 -3.0509174 -3.0509174 -7.12064 -0.22382725 0.01300001 -21.151093 -3.0509174 0 1427300 -3.0511259 -3.0511259 0.47948439 -0.01434613 0.24318901 1.2096103 -3.0511259 0 1427400 -3.0511435 -3.0511435 -0.27740553 -0.14127886 -0.65095199 -0.039985746 -3.0511435 0 1427500 -3.0511455 -3.0511455 -0.020426656 -0.065188405 0.099096135 -0.095187697 -3.0511455 0 1427600 -3.0511458 -3.0511458 -0.065432985 0.11034006 -0.11765043 -0.18898859 -3.0511458 0 1427700 -3.0511459 -3.0511459 0.034856691 0.031147018 0.056111426 0.01731163 -3.0511459 0 1427800 -3.0511459 -3.0511459 0.011319575 0.0014792003 0.0046820593 0.027797464 -3.0511459 0 1427900 -3.0511459 -3.0511459 0.00021148384 0.0032931352 -0.0037403327 0.0010816491 -3.0511459 0 1428000 -3.0511459 -3.0511459 -0.00023819467 -0.00010452623 -0.00014349612 -0.00046656166 -3.0511459 0 1428008 -3.0511459 -3.0511459 2.5811564e-06 -3.1790848e-05 3.0422198e-05 9.1121187e-06 -3.0511459 0 Loop time of 11.6663 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05091744612 -3.05114590156 -3.05114590156 Force two-norm initial, final = 0.0300153 1.75784e-07 Force max component initial, final = 0.0289894 4.35437e-08 Final line search alpha, max atom move = 0.5 2.17718e-08 Iterations, force evaluations = 760 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.402 | 11.402 | 11.402 | 0.0 | 97.73 Neigh | 0.0084968 | 0.0084968 | 0.0084968 | 0.0 | 0.07 Comm | 0.066955 | 0.066955 | 0.066955 | 0.0 | 0.57 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.01 Other | | 0.1881 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 1428008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428008 -3.052972 -3.052972 -6.7362781 -0.96007237 0.43231348 -19.681075 -3.052972 0 1428100 -3.0531726 -3.0531726 0.016516465 -0.0061086565 0.0023749089 0.053283143 -3.0531726 0 1428200 -3.0531729 -3.0531729 -0.021184279 -0.035085306 -0.045244651 0.016777122 -3.0531729 0 1428300 -3.0531729 -3.0531729 0.0034476681 0.0046765087 0.0054316498 0.00023484564 -3.0531729 0 1428363 -3.0531729 -3.0531729 -2.3387729e-07 -4.399213e-06 9.6542454e-06 -5.9566643e-06 -3.0531729 0 Loop time of 5.45112 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 = -3.05297199021 -3.05317286122 -3.05317286122 Force two-norm initial, final = 0.0279819 2.29161e-07 Force max component initial, final = 0.0269602 6.08276e-08 Final line search alpha, max atom move = 0.5 3.04138e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3138 | 5.3138 | 5.3138 | 0.0 | 97.48 Neigh | 0.017916 | 0.017916 | 0.017916 | 0.0 | 0.33 Comm | 0.031943 | 0.031943 | 0.031943 | 0.0 | 0.59 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.01 Other | | 0.08697 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146310 ave 146310 max 146310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146310 Ave neighs/atom = 1261.29 Neighbor list builds = 9 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 : 1428363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428363 -3.0547064 -3.0547064 -5.61219 -1.8252582 1.0790166 -16.090329 -3.0547064 0 1428400 -3.0548365 -3.0548365 -0.19579919 0.073457361 0.030910744 -0.69176567 -3.0548365 0 1428500 -3.0548421 -3.0548421 -0.45207438 -0.78805057 -0.55200188 -0.016170686 -3.0548421 0 1428600 -3.0548432 -3.0548432 0.31712547 0.39099471 0.31656426 0.24381745 -3.0548432 0 1428700 -3.0548437 -3.0548437 -0.13971458 -0.1070739 -0.10518782 -0.20688203 -3.0548437 0 1428800 -3.0548439 -3.0548439 -0.040964903 -0.023003373 -0.053506935 -0.046384401 -3.0548439 0 1428900 -3.0548439 -3.0548439 -0.0092215685 -0.0071253417 -0.018664672 -0.0018746918 -3.0548439 0 1429000 -3.0548439 -3.0548439 0.00088105168 0.013867252 -0.00073781178 -0.010486286 -3.0548439 0 1429100 -3.0548439 -3.0548439 -3.6631048e-05 0.00046338933 -0.0005610258 -1.2256674e-05 -3.0548439 0 1429126 -3.0548439 -3.0548439 1.0598606e-05 2.4072364e-06 -1.3709772e-05 4.3098353e-05 -3.0548439 0 Loop time of 11.6974 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05470640076 -3.0548439088 -3.0548439088 Force two-norm initial, final = 0.0230595 6.48445e-08 Force max component initial, final = 0.0220307 5.90146e-08 Final line search alpha, max atom move = 0.5 2.95073e-08 Iterations, force evaluations = 763 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.438 | 11.438 | 11.438 | 0.0 | 97.78 Neigh | 0.0040662 | 0.0040662 | 0.0040662 | 0.0 | 0.03 Comm | 0.066568 | 0.066568 | 0.066568 | 0.0 | 0.57 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.01 Other | | 0.1881 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 1429126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429126 -3.0558453 -3.0558453 -3.6587818 -2.6670669 1.9284019 -10.23768 -3.0558453 0 1429200 -3.0559022 -3.0559022 0.72701715 0.77634478 0.97447056 0.4302361 -3.0559022 0 1429300 -3.0559059 -3.0559059 0.042931358 -0.23157417 -0.079718845 0.44008708 -3.0559059 0 1429400 -3.0559067 -3.0559067 -0.14319996 -0.20099445 -0.19494421 -0.033661219 -3.0559067 0 1429500 -3.0559069 -3.0559069 -0.047182477 0.026830689 -0.020859237 -0.14751888 -3.0559069 0 1429600 -3.055907 -3.055907 -0.042734065 0.0027719476 0.0058888893 -0.13686303 -3.055907 0 1429700 -3.055907 -3.055907 -0.017318904 -0.015005806 0.01449236 -0.051443267 -3.055907 0 1429800 -3.0559071 -3.0559071 -0.0084908967 -0.023196797 0.011895603 -0.014171496 -3.0559071 0 1429900 -3.0559071 -3.0559071 -0.0041872602 -0.0017656358 -0.0069606951 -0.0038354497 -3.0559071 0 1430000 -3.0559071 -3.0559071 0.00042948533 -0.00055098498 0.0019768708 -0.00013742982 -3.0559071 0 1430100 -3.0559071 -3.0559071 5.8051801e-05 0.00032933217 -0.00025122938 9.605262e-05 -3.0559071 0 1430200 -3.0559071 -3.0559071 8.434335e-06 2.4722795e-05 -1.5980929e-05 1.6561139e-05 -3.0559071 0 1430300 -3.0559071 -3.0559071 4.6712048e-06 1.125518e-05 4.9964269e-06 -2.2379922e-06 -3.0559071 0 1430351 -3.0559071 -3.0559071 -4.3976707e-09 6.012763e-10 -1.0467164e-08 -3.327124e-09 -3.0559071 0 Loop time of 18.7831 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 = -3.05584533936 -3.05590706027 -3.05590706027 Force two-norm initial, final = 0.0153028 1.93603e-11 Force max component initial, final = 0.0140119 1.43215e-11 Final line search alpha, max atom move = 1 1.43215e-11 Iterations, force evaluations = 1225 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.368 | 18.368 | 18.368 | 0.0 | 97.79 Neigh | 0.003983 | 0.003983 | 0.003983 | 0.0 | 0.02 Comm | 0.1071 | 0.1071 | 0.1071 | 0.0 | 0.57 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.00 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.01 Other | | 0.3023 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147206 ave 147206 max 147206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147206 Ave neighs/atom = 1269.02 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430351 -3.0561979 -3.0561979 -1.1221101 -3.3343858 2.8344042 -2.8663488 -3.0561979 0 1430400 -3.0562112 -3.0562112 0.04378898 0.048689286 0.24664862 -0.16397097 -3.0562112 0 1430500 -3.0562121 -3.0562121 -0.012451552 0.079701944 -0.0028544652 -0.11420213 -3.0562121 0 1430600 -3.0562124 -3.0562124 -0.042089254 -0.029493539 0.027771442 -0.12454567 -3.0562124 0 1430700 -3.0562125 -3.0562125 -0.039866877 -0.007914255 -0.027885391 -0.083800984 -3.0562125 0 1430800 -3.0562125 -3.0562125 -0.0062160415 -0.0041972684 -0.014100208 -0.00035064788 -3.0562125 0 1430900 -3.0562125 -3.0562125 2.2335055e-05 8.5091018e-05 -4.9443275e-07 -1.7591419e-05 -3.0562125 0 1431000 -3.0562125 -3.0562125 1.4259578e-06 -6.1400929e-06 -2.7589831e-06 1.3176949e-05 -3.0562125 0 1431057 -3.0562125 -3.0562125 -4.2822312e-10 2.3528263e-08 4.3291099e-08 -6.8104032e-08 -3.0562125 0 Loop time of 10.832 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 = -3.05619794017 -3.05621251397 -3.05621251397 Force two-norm initial, final = 0.00744489 5.59087e-10 Force max component initial, final = 0.00456257 1.01761e-10 Final line search alpha, max atom move = 0.5 5.08807e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.595 | 10.595 | 10.595 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062386 | 0.062386 | 0.062386 | 0.0 | 0.58 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.01 Other | | 0.174 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147290 ave 147290 max 147290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147290 Ave neighs/atom = 1269.74 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 : 1431057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431057 -3.0557763 -3.0557763 1.4968938 -3.6788477 3.5890249 4.5805043 -3.0557763 0 1431100 -3.0557932 -3.0557932 0.015012673 0.02407867 0.0385345 -0.017575151 -3.0557932 0 1431200 -3.0557937 -3.0557937 0.10124125 0.10245486 -0.0018476626 0.20311656 -3.0557937 0 1431300 -3.0557938 -3.0557938 0.0060800609 0.0056749074 -0.0010259173 0.013591193 -3.0557938 0 1431376 -3.0557938 -3.0557938 -0.00070596841 -0.00061164663 2.1115223e-05 -0.0015273738 -3.0557938 0 Loop time of 4.90161 on 1 procs for 319 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05577629524 -3.05579376433 -3.05579376433 Force two-norm initial, final = 0.00970546 2.27201e-06 Force max component initial, final = 0.00626724 2.08975e-06 Final line search alpha, max atom move = 1 2.08975e-06 Iterations, force evaluations = 319 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.795 | 4.795 | 4.795 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027944 | 0.027944 | 0.027944 | 0.0 | 0.57 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Other | | 0.07825 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147346 ave 147346 max 147346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147346 Ave neighs/atom = 1270.22 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 : 1431376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431376 -3.0547914 -3.0547914 3.5488528 -3.7042723 3.9792918 10.371539 -3.0547914 0 1431400 -3.0548393 -3.0548393 -0.29089702 0.19386561 -0.29998448 -0.76657218 -3.0548393 0 1431500 -3.0548426 -3.0548426 0.059936868 0.0066460645 -0.028353215 0.20151776 -3.0548426 0 1431600 -3.0548427 -3.0548427 -0.02372151 -0.017676068 0.0094315568 -0.06292002 -3.0548427 0 1431700 -3.0548427 -3.0548427 0.040689409 0.031427986 0.028719137 0.061921105 -3.0548427 0 1431800 -3.0548427 -3.0548427 8.3727059e-05 0.00013393609 -0.0001596034 0.00027684849 -3.0548427 0 1431900 -3.0548427 -3.0548427 6.1135084e-05 0.00028162483 -5.9532703e-05 -3.8686879e-05 -3.0548427 0 1432000 -3.0548427 -3.0548427 -5.8145429e-07 6.8385073e-07 -3.2581434e-06 8.2992976e-07 -3.0548427 0 1432080 -3.0548427 -3.0548427 -6.1089338e-07 -2.2304638e-07 -1.0509324e-06 -5.587014e-07 -3.0548427 0 Loop time of 10.8146 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 = -3.05479136447 -3.05484273336 -3.05484273336 Force two-norm initial, final = 0.0165428 1.90715e-09 Force max component initial, final = 0.014192 1.43816e-09 Final line search alpha, max atom move = 0.5 7.19081e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.567 | 10.567 | 10.567 | 0.0 | 97.71 Neigh | 0.01213 | 0.01213 | 0.01213 | 0.0 | 0.11 Comm | 0.061854 | 0.061854 | 0.061854 | 0.0 | 0.57 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.01 Other | | 0.1732 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147318 ave 147318 max 147318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147318 Ave neighs/atom = 1269.98 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 : 1432080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432080 -3.0535262 -3.0535262 4.7462734 -3.4700581 3.9950788 13.7138 -3.0535262 0 1432100 -3.0536 -3.0536 -2.70831 -3.9226534 -2.3719103 -1.8303662 -3.0536 0 1432200 -3.053608 -3.053608 0.019036711 0.054316231 -0.004701694 0.0074955955 -3.053608 0 1432300 -3.053608 -3.053608 0.0089270576 0.026137381 -0.04451278 0.045156572 -3.053608 0 1432400 -3.053608 -3.053608 -0.0049733951 -0.0062174058 0.0020997165 -0.010802496 -3.053608 0 1432435 -3.053608 -3.053608 -7.3701593e-07 2.6363419e-08 1.8388255e-06 -4.0762367e-06 -3.053608 0 Loop time of 5.44905 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 = -3.05352615766 -3.05360803908 -3.05360803908 Force two-norm initial, final = 0.0207911 3.58213e-07 Force max component initial, final = 0.0187694 8.78736e-08 Final line search alpha, max atom move = 0.5 4.39368e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.322 | 5.322 | 5.322 | 0.0 | 97.67 Neigh | 0.0078413 | 0.0078413 | 0.0078413 | 0.0 | 0.14 Comm | 0.031394 | 0.031394 | 0.031394 | 0.0 | 0.58 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Other | | 0.08729 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 1432435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432435 -3.0547653 -3.0547653 -4.2468325 -0.67963234 -0.0026941642 -12.058171 -3.0547653 0 1432500 -3.0548367 -3.0548367 -0.088653108 -0.87850258 0.45483952 0.15770374 -3.0548367 0 1432600 -3.0548379 -3.0548379 -0.0035684848 -0.0094158719 0.019937325 -0.021226908 -3.0548379 0 1432700 -3.0548379 -3.0548379 -0.016548748 0.0070339757 -0.035153012 -0.021527207 -3.0548379 0 1432800 -3.054838 -3.054838 0.0029322135 -0.0005126259 0.0036685127 0.0056407537 -3.054838 0 1432900 -3.054838 -3.054838 0.00023999724 0.00028845552 0.00031867901 0.00011285719 -3.054838 0 1433000 -3.054838 -3.054838 2.0497401e-08 2.6909097e-07 -8.5091168e-08 -1.225076e-07 -3.054838 0 1433100 -3.054838 -3.054838 -3.343699e-07 -2.9680293e-07 -2.5465095e-07 -4.5165584e-07 -3.054838 0 1433143 -3.054838 -3.054838 2.2261363e-10 2.4582572e-10 8.2620839e-10 -4.0419322e-10 -3.054838 0 Loop time of 10.8596 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 = -3.05476525877 -3.05483795275 -3.05483795275 Force two-norm initial, final = 0.0171553 8.94662e-12 Force max component initial, final = 0.016508 2.10334e-12 Final line search alpha, max atom move = 0.5 1.05167e-12 Iterations, force evaluations = 708 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.614 | 10.614 | 10.614 | 0.0 | 97.74 Neigh | 0.0081344 | 0.0081344 | 0.0081344 | 0.0 | 0.07 Comm | 0.062138 | 0.062138 | 0.062138 | 0.0 | 0.57 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.01 Other | | 0.1744 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433143 -3.0535211 -3.0535211 4.7661598 -3.4624986 4.169162 13.591816 -3.0535211 0 1433200 -3.0535995 -3.0535995 0.3844001 0.16561343 0.71735063 0.27023624 -3.0535995 0 1433300 -3.0536013 -3.0536013 0.041212415 0.019792489 0.043376333 0.060468424 -3.0536013 0 1433400 -3.0536014 -3.0536014 0.0026654144 0.0084346905 -0.0096418485 0.0092034011 -3.0536014 0 1433500 -3.0536014 -3.0536014 0.0041100534 -0.022023766 0.0089636433 0.025390283 -3.0536014 0 1433600 -3.0536014 -3.0536014 -0.0021850506 0.0014404372 -0.00023984171 -0.0077557474 -3.0536014 0 1433700 -3.0536014 -3.0536014 -0.0013773342 0.00014666731 -0.0006896164 -0.0035890534 -3.0536014 0 1433800 -3.0536014 -3.0536014 -0.0011186514 -0.00013385674 -0.00082956029 -0.0023925371 -3.0536014 0 1433900 -3.0536014 -3.0536014 -0.00092699661 6.782408e-05 -0.0020240668 -0.00082474711 -3.0536014 0 1434000 -3.0536014 -3.0536014 -0.00013893196 -0.00044962031 1.9763045e-05 1.3061386e-05 -3.0536014 0 1434100 -3.0536014 -3.0536014 1.2080426e-05 -7.0305041e-06 2.8051624e-05 1.5220157e-05 -3.0536014 0 1434200 -3.0536014 -3.0536014 -4.7871643e-09 -3.0085214e-07 2.9691834e-07 -1.0427688e-08 -3.0536014 0 1434210 -3.0536014 -3.0536014 -4.8933094e-09 -3.0744159e-07 3.0321849e-07 -1.0456824e-08 -3.0536014 0 Loop time of 16.3249 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 = -3.05352106929 -3.05360136484 -3.05360136484 Force two-norm initial, final = 0.0206904 2.38709e-09 Force max component initial, final = 0.0186024 5.42416e-10 Final line search alpha, max atom move = 0.5 2.71208e-10 Iterations, force evaluations = 1067 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.96 | 15.96 | 15.96 | 0.0 | 97.76 Neigh | 0.008153 | 0.008153 | 0.008153 | 0.0 | 0.05 Comm | 0.093773 | 0.093773 | 0.093773 | 0.0 | 0.57 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.01 Other | | 0.2617 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147206 ave 147206 max 147206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147206 Ave neighs/atom = 1269.02 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 : 1434210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434210 -3.0523312 -3.0523312 4.6473252 -2.9279664 3.6121909 13.257751 -3.0523312 0 1434300 -3.0524065 -3.0524065 -0.066393044 0.21472405 -0.44202076 0.028117572 -3.0524065 0 1434400 -3.0524066 -3.0524066 0.00041280974 0.05634217 0.014402614 -0.069506355 -3.0524066 0 1434500 -3.0524066 -3.0524066 -0.00097282352 0.00079709018 -0.00090838014 -0.0028071806 -3.0524066 0 1434570 -3.0524066 -3.0524066 -3.0457207e-06 -9.0300855e-07 -4.7154673e-06 -3.5186864e-06 -3.0524066 0 Loop time of 5.50339 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 = -3.05233118216 -3.05240662325 -3.05240662325 Force two-norm initial, final = 0.0198827 1.8912e-07 Force max component initial, final = 0.0181503 3.92378e-08 Final line search alpha, max atom move = 0.5 1.96189e-08 Iterations, force evaluations = 360 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3747 | 5.3747 | 5.3747 | 0.0 | 97.66 Neigh | 0.0082359 | 0.0082359 | 0.0082359 | 0.0 | 0.15 Comm | 0.031755 | 0.031755 | 0.031755 | 0.0 | 0.58 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Other | | 0.08824 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147302 ave 147302 max 147302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147302 Ave neighs/atom = 1269.84 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 : 1434570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434570 -3.051302 -3.051302 4.0757126 -2.3615546 2.9392005 11.649492 -3.051302 0 1434600 -3.0513556 -3.0513556 -0.49728691 -0.55516871 -0.55459019 -0.38210184 -3.0513556 0 1434700 -3.0513604 -3.0513604 0.20248302 -0.012235415 0.100489 0.51919546 -3.0513604 0 1434800 -3.0513605 -3.0513605 0.026898732 0.038454182 0.067296704 -0.025054691 -3.0513605 0 1434900 -3.0513605 -3.0513605 -0.0067818048 -0.0041743391 -0.0071220065 -0.0090490689 -3.0513605 0 1435000 -3.0513605 -3.0513605 -0.00051626557 7.3346623e-05 -0.0012362912 -0.00038585217 -3.0513605 0 1435100 -3.0513605 -3.0513605 9.8675958e-05 -7.3527792e-05 0.00023583788 0.00013371779 -3.0513605 0 1435200 -3.0513605 -3.0513605 8.0917864e-07 6.1432844e-07 2.4999078e-06 -6.867003e-07 -3.0513605 0 1435281 -3.0513605 -3.0513605 -4.9038176e-10 -6.2475486e-09 4.4350102e-08 -3.9573699e-08 -3.0513605 0 Loop time of 10.8888 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 = -3.05130202656 -3.05136054067 -3.05136054067 Force two-norm initial, final = 0.0173392 1.21893e-10 Force max component initial, final = 0.015953 6.07465e-11 Final line search alpha, max atom move = 0.5 3.03733e-11 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.642 | 10.642 | 10.642 | 0.0 | 97.74 Neigh | 0.008203 | 0.008203 | 0.008203 | 0.0 | 0.08 Comm | 0.062508 | 0.062508 | 0.062508 | 0.0 | 0.57 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.01 Other | | 0.1749 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147326 ave 147326 max 147326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147326 Ave neighs/atom = 1270.05 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 : 1435281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435281 -3.0504852 -3.0504852 3.2639887 -1.7936652 2.2325728 9.3530585 -3.0504852 0 1435300 -3.0505191 -3.0505191 0.033022182 0.32594943 0.080510708 -0.30739359 -3.0505191 0 1435400 -3.0505227 -3.0505227 0.21968586 0.21349616 0.34629172 0.099269714 -3.0505227 0 1435500 -3.0505232 -3.0505232 -0.12113016 -0.13592282 -0.18024902 -0.047218626 -3.0505232 0 1435600 -3.0505234 -3.0505234 0.0012373312 -0.0087863641 0.020337179 -0.0078388216 -3.0505234 0 1435700 -3.0505234 -3.0505234 -0.010822211 -0.010193125 -0.014575707 -0.0076978011 -3.0505234 0 1435800 -3.0505234 -3.0505234 0.00081953307 0.00080255644 0.00062018358 0.0010358592 -3.0505234 0 1435900 -3.0505234 -3.0505234 -1.2655027e-05 -6.1271698e-06 -1.1368885e-05 -2.0469027e-05 -3.0505234 0 1435986 -3.0505234 -3.0505234 -2.5353797e-08 8.5113377e-07 -1.3564961e-06 4.2930089e-07 -3.0505234 0 Loop time of 10.81 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 = -3.05048516518 -3.05052337141 -3.05052337141 Force two-norm initial, final = 0.0138581 2.49914e-09 Force max component initial, final = 0.0128115 1.85841e-09 Final line search alpha, max atom move = 0.5 9.29207e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.565 | 10.565 | 10.565 | 0.0 | 97.73 Neigh | 0.0080872 | 0.0080872 | 0.0080872 | 0.0 | 0.07 Comm | 0.061763 | 0.061763 | 0.061763 | 0.0 | 0.57 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.01 Other | | 0.1743 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147430 ave 147430 max 147430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147430 Ave neighs/atom = 1270.95 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 : 1435986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435986 -3.0499058 -3.0499058 2.3302921 -1.2322541 1.5438346 6.6792957 -3.0499058 0 1436000 -3.0499228 -3.0499228 -1.8702461 -0.92957244 -1.9336302 -2.7475357 -3.0499228 0 1436100 -3.0499258 -3.0499258 -0.079076014 -0.32119829 0.22953759 -0.14556734 -3.0499258 0 1436200 -3.0499259 -3.0499259 -0.047593806 0.012056655 -0.033747419 -0.12109066 -3.0499259 0 1436300 -3.0499259 -3.0499259 0.011187201 0.0053807529 0.01123279 0.016948061 -3.0499259 0 1436400 -3.0499259 -3.0499259 -0.0007567346 -0.00028275347 -0.00030604221 -0.0016814081 -3.0499259 0 1436500 -3.0499259 -3.0499259 -0.00014396747 -0.00034443701 -0.00030618601 0.00021872062 -3.0499259 0 1436600 -3.0499259 -3.0499259 0.0001034288 8.3733372e-05 8.3317599e-05 0.00014323542 -3.0499259 0 1436700 -3.0499259 -3.0499259 -4.95917e-07 -1.3939901e-06 8.3456489e-07 -9.2832576e-07 -3.0499259 0 1436800 -3.0499259 -3.0499259 1.4875664e-07 3.383232e-08 9.6460864e-08 3.1597672e-07 -3.0499259 0 1436900 -3.0499259 -3.0499259 1.6587437e-07 1.7069307e-07 1.6155667e-07 1.6537338e-07 -3.0499259 0 1437000 -3.0499259 -3.0499259 1.2316579e-09 -1.0592449e-09 1.1120095e-09 3.6422092e-09 -3.0499259 0 1437053 -3.0499259 -3.0499259 2.3411041e-11 -3.6210675e-11 1.5566357e-12 1.0488716e-10 -3.0499259 0 Loop time of 16.3745 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 = -3.049905758 -3.04992591097 -3.04992591097 Force two-norm initial, final = 0.00987674 1.66593e-13 Force max component initial, final = 0.00915098 1.43699e-13 Final line search alpha, max atom move = 0.5 7.18494e-14 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.013 | 16.013 | 16.013 | 0.0 | 97.79 Neigh | 0.004117 | 0.004117 | 0.004117 | 0.0 | 0.03 Comm | 0.093446 | 0.093446 | 0.093446 | 0.0 | 0.57 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.01 Other | | 0.2626 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147355 ave 147355 max 147355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147355 Ave neighs/atom = 1270.3 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437053 -3.0495751 -3.0495751 1.3404395 -0.67771398 0.87372949 3.825303 -3.0495751 0 1437100 -3.0495823 -3.0495823 0.33308783 0.35487696 0.37640889 0.26797765 -3.0495823 0 1437200 -3.0495825 -3.0495825 -0.059922428 -0.033188595 -0.13170291 -0.014875779 -3.0495825 0 1437300 -3.0495826 -3.0495826 0.0017492058 0.0016429027 0.0025056858 0.0010990288 -3.0495826 0 1437400 -3.0495826 -3.0495826 -0.00048981627 -0.00071407715 -0.00035287245 -0.00040249921 -3.0495826 0 1437408 -3.0495826 -3.0495826 -4.2589204e-08 2.8847476e-07 -8.5764178e-07 4.4139941e-07 -3.0495826 0 Loop time of 5.43588 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 = -3.04957510575 -3.04958256523 -3.04958256523 Force two-norm initial, final = 0.00566843 7.38157e-08 Force max component initial, final = 0.00524166 1.99795e-08 Final line search alpha, max atom move = 0.5 9.98973e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3174 | 5.3174 | 5.3174 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030998 | 0.030998 | 0.030998 | 0.0 | 0.57 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.01 Other | | 0.08702 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147374 ave 147374 max 147374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147374 Ave neighs/atom = 1270.47 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 : 1437408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437408 -3.0494975 -3.0494975 0.33278675 -0.15730449 0.21727299 0.93839174 -3.0494975 0 1437500 -3.049499 -3.049499 -0.090674304 -0.047952498 -0.13857929 -0.085491126 -3.049499 0 1437600 -3.049499 -3.049499 -0.03311931 -0.045914169 -0.042883876 -0.010559885 -3.049499 0 1437700 -3.049499 -3.049499 -0.0034379918 -0.011958691 -0.0098393472 0.011484062 -3.049499 0 1437800 -3.049499 -3.049499 -0.00067092887 -0.00074391787 -0.0011161786 -0.00015269013 -3.049499 0 1437900 -3.049499 -3.049499 8.2921987e-05 4.0792563e-05 4.6801064e-05 0.00016117234 -3.049499 0 1438000 -3.049499 -3.049499 4.1928595e-07 3.3146927e-06 2.3249283e-06 -4.3817632e-06 -3.049499 0 1438100 -3.049499 -3.049499 -5.9896468e-09 -1.2364663e-08 -6.5086847e-09 9.0440761e-10 -3.049499 0 1438106 -3.049499 -3.049499 8.8897519e-10 2.526485e-09 8.3568483e-09 -8.2164077e-09 -3.049499 0 Loop time of 10.692 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.049497503 -3.04949903166 -3.04949903166 Force two-norm initial, final = 0.00150524 2.19723e-11 Force max component initial, final = 0.00128595 1.14523e-11 Final line search alpha, max atom move = 1 1.14523e-11 Iterations, force evaluations = 698 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.457 | 10.457 | 10.457 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061306 | 0.061306 | 0.061306 | 0.0 | 0.57 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.01 Other | | 0.1726 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147318 ave 147318 max 147318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147318 Ave neighs/atom = 1269.98 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 : 1438106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438106 -3.0496738 -3.0496738 -0.66178729 0.35573872 -0.42531283 -1.9157878 -3.0496738 0 1438200 -3.0496766 -3.0496766 -0.064576951 -0.13048172 -0.1005842 0.037335064 -3.0496766 0 1438300 -3.0496766 -3.0496766 0.011829964 -0.037853708 0.0062087764 0.067134825 -3.0496766 0 1438400 -3.0496766 -3.0496766 0.00043946595 0.00049767755 0.00050949391 0.00031122638 -3.0496766 0 1438466 -3.0496766 -3.0496766 9.7255498e-07 -2.2816936e-05 2.1834119e-05 3.900481e-06 -3.0496766 0 Loop time of 5.52385 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 = -3.04967383942 -3.04967660473 -3.04967660473 Force two-norm initial, final = 0.00288066 1.02562e-07 Force max component initial, final = 0.00262542 3.12669e-08 Final line search alpha, max atom move = 0.5 1.56334e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4035 | 5.4035 | 5.4035 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031484 | 0.031484 | 0.031484 | 0.0 | 0.57 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Other | | 0.08844 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147363 ave 147363 max 147363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147363 Ave neighs/atom = 1270.37 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 : 1438466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438466 -3.0501018 -3.0501018 -1.5974544 0.85557439 -1.0262504 -4.621687 -3.0501018 0 1438500 -3.0501116 -3.0501116 0.38220939 0.015422093 0.52472374 0.60648234 -3.0501116 0 1438600 -3.0501125 -3.0501125 0.080057129 0.050926175 0.22577214 -0.036526927 -3.0501125 0 1438700 -3.0501126 -3.0501126 -0.032489768 -0.011884157 0.010531953 -0.0961171 -3.0501126 0 1438800 -3.0501127 -3.0501127 -0.032322275 -0.050146931 -0.03220244 -0.014617453 -3.0501127 0 1438900 -3.0501127 -3.0501127 -0.036418252 0.0092618624 -0.051776797 -0.066739821 -3.0501127 0 1439000 -3.0501127 -3.0501127 -0.00081748959 -0.00097610598 -0.001163285 -0.00031307774 -3.0501127 0 1439100 -3.0501127 -3.0501127 -7.6783972e-05 0.00018237672 -0.00080499218 0.00039226355 -3.0501127 0 1439172 -3.0501127 -3.0501127 -9.3090826e-09 -2.8796431e-07 1.5981219e-07 1.0022487e-07 -3.0501127 0 Loop time of 10.8277 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 = -3.05010184246 -3.05011269177 -3.05011269177 Force two-norm initial, final = 0.00683208 1.49886e-08 Force max component initial, final = 0.00633332 3.36003e-09 Final line search alpha, max atom move = 0.5 1.68002e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.59 | 10.59 | 10.59 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061994 | 0.061994 | 0.061994 | 0.0 | 0.57 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.01 Other | | 0.1745 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147398 ave 147398 max 147398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147398 Ave neighs/atom = 1270.67 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 : 1439172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439172 -3.0507742 -3.0507742 -2.4809538 1.3331109 -1.6398228 -7.1361495 -3.0507742 0 1439200 -3.0507962 -3.0507962 0.13692682 -0.30028099 -0.1844273 0.89548874 -3.0507962 0 1439300 -3.0507989 -3.0507989 0.016507758 0.069379528 0.035633683 -0.055489938 -3.0507989 0 1439400 -3.050799 -3.050799 -0.007797723 0.020831354 -0.053648241 0.0094237185 -3.050799 0 1439500 -3.050799 -3.050799 0.0017332904 0.010896233 0.0015879619 -0.0072843238 -3.050799 0 1439552 -3.050799 -3.050799 -0.0002966879 -0.00030838827 -0.0002933291 -0.00028834633 -3.050799 0 Loop time of 5.82335 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05077421263 -3.05079903356 -3.05079903356 Force two-norm initial, final = 0.0105482 7.17065e-07 Force max component initial, final = 0.00977794 4.22464e-07 Final line search alpha, max atom move = 1 4.22464e-07 Iterations, force evaluations = 380 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6918 | 5.6918 | 5.6918 | 0.0 | 97.74 Neigh | 0.0040979 | 0.0040979 | 0.0040979 | 0.0 | 0.07 Comm | 0.033265 | 0.033265 | 0.033265 | 0.0 | 0.57 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Other | | 0.09371 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147486 ave 147486 max 147486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147486 Ave neighs/atom = 1271.43 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439552 -3.0516739 -3.0516739 -3.2489347 1.839227 -2.2277941 -9.358237 -3.0516739 0 1439600 -3.0517128 -3.0517128 -1.0350947 -1.1426043 -1.4607713 -0.50190845 -3.0517128 0 1439700 -3.051716 -3.051716 -0.35866354 -0.6290193 -0.26874368 -0.17822765 -3.051716 0 1439800 -3.0517165 -3.0517165 0.016900702 -0.045856158 0.027877954 0.068680311 -3.0517165 0 1439900 -3.0517165 -3.0517165 0.039806199 0.031859039 -0.0059317103 0.093491267 -3.0517165 0 1440000 -3.0517166 -3.0517166 -0.00025395823 -0.0040312612 -0.0075519533 0.01082134 -3.0517166 0 1440100 -3.0517166 -3.0517166 -0.0077042888 -0.015321745 -0.014319472 0.0065283508 -3.0517166 0 1440200 -3.0517166 -3.0517166 -0.00024565223 -0.00031142753 -0.00021394814 -0.00021158102 -3.0517166 0 1440258 -3.0517166 -3.0517166 -1.8965375e-06 -1.8726957e-06 -2.3475738e-06 -1.469343e-06 -3.0517166 0 Loop time of 10.8603 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 = -3.05167389317 -3.05171655814 -3.05171655814 Force two-norm initial, final = 0.013871 6.85833e-08 Force max component initial, final = 0.0128204 1.57467e-08 Final line search alpha, max atom move = 0.5 7.87333e-09 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 | 97.78 Neigh | 0.00418 | 0.00418 | 0.00418 | 0.0 | 0.04 Comm | 0.06208 | 0.06208 | 0.06208 | 0.0 | 0.57 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.01 Other | | 0.174 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147510 ave 147510 max 147510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147510 Ave neighs/atom = 1271.64 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 : 1440258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440258 -3.0527649 -3.0527649 -3.8896132 2.2920069 -2.8183925 -11.142454 -3.0527649 0 1440300 -3.0528197 -3.0528197 0.077887216 0.13898353 0.76656376 -0.67188563 -3.0528197 0 1440400 -3.0528244 -3.0528244 0.23689945 0.26269886 0.43090903 0.017090464 -3.0528244 0 1440500 -3.0528254 -3.0528254 -0.1223818 -0.12451523 -0.084677413 -0.15795275 -3.0528254 0 1440600 -3.0528256 -3.0528256 0.0090667952 0.0070167411 -0.048971304 0.069154949 -3.0528256 0 1440700 -3.0528257 -3.0528257 0.0036050874 0.0057979377 0.005550416 -0.00053309157 -3.0528257 0 1440800 -3.0528257 -3.0528257 0.0019123357 0.0038982743 0.0039424079 -0.0021036752 -3.0528257 0 1440900 -3.0528257 -3.0528257 -3.1178326e-05 0.00012783567 9.7704448e-05 -0.00031907509 -3.0528257 0 1440965 -3.0528257 -3.0528257 2.2473058e-07 6.2151832e-06 -5.9023653e-06 3.6137378e-07 -3.0528257 0 Loop time of 10.8639 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 = -3.05276490959 -3.05282570234 -3.05282570234 Force two-norm initial, final = 0.0165876 8.54124e-08 Force max component initial, final = 0.0152613 2.20081e-08 Final line search alpha, max atom move = 0.5 1.1004e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.618 | 10.618 | 10.618 | 0.0 | 97.73 Neigh | 0.0080621 | 0.0080621 | 0.0080621 | 0.0 | 0.07 Comm | 0.062237 | 0.062237 | 0.062237 | 0.0 | 0.57 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.01 Other | | 0.175 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147386 ave 147386 max 147386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147386 Ave neighs/atom = 1270.57 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 : 1440965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440965 -3.0539789 -3.0539789 -4.2297867 2.7652986 -3.3488497 -12.105809 -3.0539789 0 1441000 -3.0540431 -3.0540431 -0.73895783 -1.2950051 -0.4302329 -0.4916355 -3.0540431 0 1441100 -3.0540505 -3.0540505 -0.036433133 0.43982992 -0.35919566 -0.18993366 -3.0540505 0 1441200 -3.0540518 -3.0540518 -0.002386883 -0.087226647 0.12772385 -0.047657857 -3.0540518 0 1441300 -3.0540519 -3.0540519 0.010260954 0.0075519123 -0.039772311 0.063003259 -3.0540519 0 1441400 -3.0540519 -3.0540519 -0.002339555 0.00011467811 -1.9662101e-05 -0.0071136809 -3.0540519 0 1441500 -3.0540519 -3.0540519 -0.00022580843 -0.00018135742 -0.0002042482 -0.00029181967 -3.0540519 0 1441600 -3.0540519 -3.0540519 -6.9589172e-06 -3.1860972e-05 -2.4211673e-05 3.5195894e-05 -3.0540519 0 1441613 -3.0540519 -3.0540519 6.2060758e-06 7.4802251e-06 7.1925777e-06 3.9454245e-06 -3.0540519 0 Loop time of 9.95577 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 = -3.05397893647 -3.05405192507 -3.05405192507 Force two-norm initial, final = 0.0181946 1.90471e-08 Force max component initial, final = 0.0165764 1.02384e-08 Final line search alpha, max atom move = 1 1.02384e-08 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7248 | 9.7248 | 9.7248 | 0.0 | 97.68 Neigh | 0.012073 | 0.012073 | 0.012073 | 0.0 | 0.12 Comm | 0.057577 | 0.057577 | 0.057577 | 0.0 | 0.58 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.01 Other | | 0.1604 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147370 ave 147370 max 147370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147370 Ave neighs/atom = 1270.43 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 : 1441613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441613 -3.0551956 -3.0551956 -4.1538558 3.2251675 -3.7927651 -11.89397 -3.0551956 0 1441700 -3.0552657 -3.0552657 -9.4480599e-05 -0.30266383 0.24089609 0.0614843 -3.0552657 0 1441800 -3.0552671 -3.0552671 0.046279275 -0.021945712 0.11555681 0.045226727 -3.0552671 0 1441900 -3.0552671 -3.0552671 0.0050561174 -0.019090752 0.020931315 0.013327789 -3.0552671 0 1442000 -3.0552671 -3.0552671 -0.0098285317 -0.0037007764 -0.015390056 -0.010394763 -3.0552671 0 1442100 -3.0552671 -3.0552671 4.0334879e-05 -0.00086728754 0.00013287593 0.00085541625 -3.0552671 0 1442200 -3.0552671 -3.0552671 0.00020104109 0.00031083397 0.00015116969 0.0001411196 -3.0552671 0 1442300 -3.0552671 -3.0552671 2.213681e-05 3.147296e-05 7.1946024e-06 2.7742867e-05 -3.0552671 0 1442323 -3.0552671 -3.0552671 -6.2576974e-09 9.0539268e-09 -4.1865734e-08 1.4038716e-08 -3.0552671 0 Loop time of 12.0703 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 = -3.05519557905 -3.05526712886 -3.05526712886 Force two-norm initial, final = 0.0182212 2.50374e-09 Force max component initial, final = 0.0162817 6.0197e-10 Final line search alpha, max atom move = 0.5 3.00985e-10 Iterations, force evaluations = 710 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.799 | 11.799 | 11.799 | 0.0 | 97.75 Neigh | 0.0081823 | 0.0081823 | 0.0081823 | 0.0 | 0.07 Comm | 0.070801 | 0.070801 | 0.070801 | 0.0 | 0.59 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.01 Other | | 0.1909 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147298 ave 147298 max 147298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147298 Ave neighs/atom = 1269.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442323 -3.0562244 -3.0562244 -3.4331885 3.6634863 -4.0673694 -9.8956824 -3.0562244 0 1442400 -3.0562753 -3.0562753 0.31827236 0.42964132 -0.31389177 0.83906754 -3.0562753 0 1442500 -3.0562759 -3.0562759 0.008605335 -0.022580912 -0.0016359596 0.050032876 -3.0562759 0 1442600 -3.056276 -3.056276 -0.01327898 -0.035079324 -0.039292001 0.034534386 -3.056276 0 1442700 -3.056276 -3.056276 0.0010007859 0.002702793 -0.00090464518 0.0012042098 -3.056276 0 1442800 -3.056276 -3.056276 0.00064900775 0.0013694495 0.00074398076 -0.00016640702 -3.056276 0 1442900 -3.056276 -3.056276 3.3541276e-05 3.3899546e-05 7.5877049e-06 5.9136578e-05 -3.056276 0 1443000 -3.056276 -3.056276 -1.4875596e-06 -6.2166991e-06 -2.9099064e-06 4.6639267e-06 -3.056276 0 1443100 -3.056276 -3.056276 9.675476e-07 4.2887226e-07 7.1959425e-07 1.7541763e-06 -3.056276 0 1443200 -3.056276 -3.056276 7.000467e-08 5.0099333e-07 -5.5307919e-07 2.6209988e-07 -3.056276 0 1443300 -3.056276 -3.056276 -6.0732755e-08 -1.9055102e-07 3.0785806e-08 -2.2433046e-08 -3.056276 0 1443386 -3.056276 -3.056276 1.9199187e-10 5.2350097e-09 -2.8399239e-09 -1.8191102e-09 -3.056276 0 Loop time of 16.9239 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 = -3.05622440255 -3.05627599857 -3.05627599857 Force two-norm initial, final = 0.0159462 9.94331e-12 Force max component initial, final = 0.0135425 7.16123e-12 Final line search alpha, max atom move = 1 7.16123e-12 Iterations, force evaluations = 1063 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.545 | 16.545 | 16.545 | 0.0 | 97.76 Neigh | 0.008554 | 0.008554 | 0.008554 | 0.0 | 0.05 Comm | 0.099865 | 0.099865 | 0.099865 | 0.0 | 0.59 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.01 Other | | 0.2686 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147126 ave 147126 max 147126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147126 Ave neighs/atom = 1268.33 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 : 1443386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443386 -3.0568111 -3.0568111 -1.8807928 3.9769362 -4.0601525 -5.5591619 -3.0568111 0 1443400 -3.0568293 -3.0568293 0.83133522 1.2025153 0.68350473 0.60798563 -3.0568293 0 1443500 -3.0568326 -3.0568326 -0.28768644 -0.28125993 -0.31398238 -0.26781701 -3.0568326 0 1443600 -3.0568327 -3.0568327 0.0046179064 0.010040127 0.0092092438 -0.0053956515 -3.0568327 0 1443700 -3.0568327 -3.0568327 4.5821248e-05 0.00010427307 -6.75342e-05 0.00010072487 -3.0568327 0 1443741 -3.0568327 -3.0568327 1.1440971e-08 -2.3197198e-06 1.1453506e-06 1.2086922e-06 -3.0568327 0 Loop time of 5.51678 on 1 procs for 355 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 = -3.0568110615 -3.0568327135 -3.0568327135 Force two-norm initial, final = 0.0111535 5.31876e-08 Force max component initial, final = 0.00760619 1.07959e-08 Final line search alpha, max atom move = 0.5 5.39796e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3871 | 5.3871 | 5.3871 | 0.0 | 97.65 Neigh | 0.0079851 | 0.0079851 | 0.0079851 | 0.0 | 0.14 Comm | 0.032303 | 0.032303 | 0.032303 | 0.0 | 0.59 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.01 Other | | 0.08887 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147206 ave 147206 max 147206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147206 Ave neighs/atom = 1269.02 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 : 1443741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443741 -3.0567009 -3.0567009 0.52075622 4.0812733 -3.6790157 1.160011 -3.0567009 0 1443800 -3.0567113 -3.0567113 0.2335793 0.013461779 0.47203492 0.21524121 -3.0567113 0 1443900 -3.0567118 -3.0567118 0.038593908 0.050258032 -0.0074675799 0.072991271 -3.0567118 0 1444000 -3.0567119 -3.0567119 -0.020241666 -0.0070173561 -0.00074711315 -0.05296053 -3.0567119 0 1444100 -3.0567119 -3.0567119 -0.00011481404 -0.00059277784 5.8332184e-05 0.00019000352 -3.0567119 0 1444200 -3.0567119 -3.0567119 8.017788e-05 1.6150604e-05 2.6873203e-05 0.00019750983 -3.0567119 0 1444300 -3.0567119 -3.0567119 1.4895757e-05 2.4250498e-05 1.710472e-05 3.3320526e-06 -3.0567119 0 1444400 -3.0567119 -3.0567119 -2.8305468e-09 1.6501728e-07 -5.4048092e-08 -1.1946083e-07 -3.0567119 0 1444446 -3.0567119 -3.0567119 1.2367107e-10 3.5646078e-09 -7.8141429e-09 4.6205483e-09 -3.0567119 0 Loop time of 10.9334 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 = -3.0567009053 -3.05671189583 -3.05671189583 Force two-norm initial, final = 0.0078895 1.44811e-11 Force max component initial, final = 0.00558344 1.06923e-11 Final line search alpha, max atom move = 0.5 5.34615e-12 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.693 | 10.693 | 10.693 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062988 | 0.062988 | 0.062988 | 0.0 | 0.58 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.01 Other | | 0.1759 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 1444446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444446 -3.0557658 -3.0557658 3.4304079 3.8215682 -2.9617813 9.4314367 -3.0557658 0 1444500 -3.0558152 -3.0558152 -0.059262541 -0.34116486 0.16717048 -0.0037932472 -3.0558152 0 1444600 -3.0558164 -3.0558164 -0.034805997 -0.018833154 -0.073186439 -0.012398397 -3.0558164 0 1444700 -3.0558165 -3.0558165 -0.0007226648 -0.0021998856 -0.0033211309 0.003353022 -3.0558165 0 1444800 -3.0558165 -3.0558165 0.00044586663 -4.6792409e-05 0.00074084907 0.00064354324 -3.0558165 0 1444879 -3.0558165 -3.0558165 -7.9098311e-06 0.00016522846 -0.00013878766 -5.0170303e-05 -3.0558165 0 Loop time of 6.54935 on 1 procs for 433 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 = -3.05576576929 -3.05581651437 -3.05581651437 Force two-norm initial, final = 0.0150741 5.08307e-07 Force max component initial, final = 0.0129032 2.26076e-07 Final line search alpha, max atom move = 0.5 1.13038e-07 Iterations, force evaluations = 433 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3977 | 6.3977 | 6.3977 | 0.0 | 97.68 Neigh | 0.0081499 | 0.0081499 | 0.0081499 | 0.0 | 0.12 Comm | 0.037814 | 0.037814 | 0.037814 | 0.0 | 0.58 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.01 Other | | 0.1051 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 1444879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444879 -3.0541018 -3.0541018 6.1706234 3.1191313 -2.0527689 17.445508 -3.0541018 0 1444900 -3.0542247 -3.0542247 0.15946393 0.46126733 0.45132813 -0.43420368 -3.0542247 0 1445000 -3.054238 -3.054238 -0.11405916 -0.15968879 -0.082636307 -0.099852376 -3.054238 0 1445100 -3.0542385 -3.0542385 -0.0080219065 -0.020876541 0.088012773 -0.091201951 -3.0542385 0 1445200 -3.0542387 -3.0542387 -0.036814658 -0.089273724 -0.0012769712 -0.019893279 -3.0542387 0 1445300 -3.0542388 -3.0542388 0.047832475 0.070250566 0.080796315 -0.0075494549 -3.0542388 0 1445400 -3.0542388 -3.0542388 0.00033305198 -0.0065679783 0.00085175414 0.0067153801 -3.0542388 0 1445500 -3.0542389 -3.0542389 -0.00031419819 -0.00025197441 -0.00034507189 -0.00034554826 -3.0542389 0 1445600 -3.0542389 -3.0542389 1.3810207e-05 2.388679e-05 1.3188538e-05 4.3552934e-06 -3.0542389 0 1445603 -3.0542389 -3.0542389 6.3727317e-06 -1.4404878e-05 2.5800787e-06 3.0942994e-05 -3.0542389 0 Loop time of 11.1734 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 = -3.05410183302 -3.05423885055 -3.05423885055 Force two-norm initial, final = 0.0253705 5.06807e-08 Force max component initial, final = 0.023872 4.23381e-08 Final line search alpha, max atom move = 0.5 2.1169e-08 Iterations, force evaluations = 724 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 97.70 Neigh | 0.012253 | 0.012253 | 0.012253 | 0.0 | 0.11 Comm | 0.064628 | 0.064628 | 0.064628 | 0.0 | 0.58 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.01 Other | | 0.1796 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147070 ave 147070 max 147070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147070 Ave neighs/atom = 1267.84 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 : 1445603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445603 -3.0519847 -3.0519847 8.1496889 2.1184084 -1.1856539 23.516312 -3.0519847 0 1445700 -3.0522109 -3.0522109 0.028770416 -0.075576767 0.14070413 0.021183886 -3.0522109 0 1445800 -3.0522115 -3.0522115 -0.0081346153 -0.058987029 0.022671477 0.011911706 -3.0522115 0 1445900 -3.0522117 -3.0522117 -0.017487385 -0.034771372 0.010911497 -0.028602281 -3.0522117 0 1446000 -3.0522117 -3.0522117 0.0030376521 -0.0018645139 0.0072992049 0.0036782653 -3.0522117 0 1446100 -3.0522117 -3.0522117 0.0005607063 -0.00021585458 0.0015628845 0.00033508897 -3.0522117 0 1446200 -3.0522117 -3.0522117 0.00063318913 -0.00078049533 0.002576642 0.00010342075 -3.0522117 0 1446300 -3.0522117 -3.0522117 -0.00067597453 -0.00091416888 -0.00053590707 -0.00057784763 -3.0522117 0 1446400 -3.0522117 -3.0522117 4.240797e-05 0.00021676251 0.00031840519 -0.0004079438 -3.0522117 0 1446500 -3.0522117 -3.0522117 0.0004500684 0.00066105284 0.00017353705 0.0005156153 -3.0522117 0 1446600 -3.0522117 -3.0522117 -1.3915075e-05 -4.9082857e-05 3.2774215e-06 4.0602087e-06 -3.0522117 0 1446668 -3.0522117 -3.0522117 -2.6015661e-07 -3.0497382e-07 1.9271147e-06 -2.4026107e-06 -3.0522117 0 Loop time of 16.3131 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 = -3.05198471048 -3.05221167618 -3.05221167618 Force two-norm initial, final = 0.0335889 4.62972e-09 Force max component initial, final = 0.0321905 3.28853e-09 Final line search alpha, max atom move = 0.5 1.64426e-09 Iterations, force evaluations = 1065 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.944 | 15.944 | 15.944 | 0.0 | 97.74 Neigh | 0.012277 | 0.012277 | 0.012277 | 0.0 | 0.08 Comm | 0.093553 | 0.093553 | 0.093553 | 0.0 | 0.57 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.01 Other | | 0.2616 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147042 ave 147042 max 147042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147042 Ave neighs/atom = 1267.6 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 : 1446668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446668 -3.0497161 -3.0497161 9.1065577 1.0675655 -0.50299115 26.755099 -3.0497161 0 1446700 -3.0499816 -3.0499816 -0.25619447 -0.24531607 -1.2824693 0.75920197 -3.0499816 0 1446800 -3.0499955 -3.0499955 -0.082709457 -0.033714947 -0.12258472 -0.091828703 -3.0499955 0 1446900 -3.0499958 -3.0499958 0.020880135 -0.010925529 0.087830201 -0.014264268 -3.0499958 0 1447000 -3.0499958 -3.0499958 0.024446056 0.013115215 0.034563176 0.025659777 -3.0499958 0 1447100 -3.0499958 -3.0499958 0.00021242076 0.00045799483 0.00069871298 -0.00051944554 -3.0499958 0 1447200 -3.0499958 -3.0499958 0.00031545456 0.00034098795 0.00023490528 0.00037047044 -3.0499958 0 1447300 -3.0499958 -3.0499958 5.6065597e-06 -7.8989243e-06 -1.2710666e-05 3.742927e-05 -3.0499958 0 1447372 -3.0499958 -3.0499958 3.6443851e-07 -4.6700491e-07 2.250566e-09 1.5580699e-06 -3.0499958 0 Loop time of 10.7868 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 = -3.04971605229 -3.04999582901 -3.04999582901 Force two-norm initial, final = 0.0380261 2.88345e-09 Force max component initial, final = 0.0366412 2.13361e-09 Final line search alpha, max atom move = 0.5 1.06681e-09 Iterations, force evaluations = 704 1403 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 | 0.01608 | 0.01608 | 0.01608 | 0.0 | 0.15 Comm | 0.062451 | 0.062451 | 0.062451 | 0.0 | 0.58 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.01 Other | | 0.1728 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146946 ave 146946 max 146946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146946 Ave neighs/atom = 1266.78 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 : 1447372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447372 -3.0475131 -3.0475131 9.1380786 0.14167717 -0.080449553 27.353008 -3.0475131 0 1447400 -3.0477828 -3.0477828 0.042193293 -0.23706054 0.11661862 0.2470218 -3.0477828 0 1447500 -3.0477984 -3.0477984 0.036677781 -0.042068574 -0.17039777 0.32249969 -3.0477984 0 1447600 -3.0477985 -3.0477985 0.015674666 -0.0042796924 0.0071889557 0.044114736 -3.0477985 0 1447700 -3.0477986 -3.0477986 0.0070571349 0.00057632345 0.00049402632 0.020101055 -3.0477986 0 1447800 -3.0477986 -3.0477986 0.00013197584 0.0001835619 -4.61817e-05 0.00025854731 -3.0477986 0 1447900 -3.0477986 -3.0477986 -0.0002515117 -0.0003071901 -4.7967886e-05 -0.00039937712 -3.0477986 0 1448000 -3.0477986 -3.0477986 6.328674e-05 6.9325868e-05 3.5809466e-05 8.4724884e-05 -3.0477986 0 1448100 -3.0477986 -3.0477986 -6.3149846e-07 -4.6464991e-07 -8.3019025e-07 -5.9965522e-07 -3.0477986 0 1448200 -3.0477986 -3.0477986 2.8783452e-09 9.3225753e-07 7.6439263e-09 -9.3126642e-07 -3.0477986 0 1448300 -3.0477986 -3.0477986 1.5480414e-07 3.4023539e-08 2.6585083e-07 1.6453806e-07 -3.0477986 0 1448400 -3.0477986 -3.0477986 9.8666627e-11 4.2242278e-09 2.2191401e-09 -6.1473681e-09 -3.0477986 0 1448429 -3.0477986 -3.0477986 1.2642714e-10 2.594877e-10 6.8217486e-11 5.1576225e-11 -3.0477986 0 Loop time of 16.1809 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 = -3.04751313772 -3.0477985552 -3.0477985552 Force two-norm initial, final = 0.0388235 3.45403e-12 Force max component initial, final = 0.0374804 7.20155e-13 Final line search alpha, max atom move = 0.5 3.60078e-13 Iterations, force evaluations = 1057 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.813 | 15.813 | 15.813 | 0.0 | 97.72 Neigh | 0.014369 | 0.014369 | 0.014369 | 0.0 | 0.09 Comm | 0.092809 | 0.092809 | 0.092809 | 0.0 | 0.57 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.01 Other | | 0.2596 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146882 ave 146882 max 146882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146882 Ave neighs/atom = 1266.22 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448429 -3.0454935 -3.0454935 8.5989136 -0.52855665 0.17614151 26.149156 -3.0454935 0 1448500 -3.0457426 -3.0457426 0.35805616 1.6768825 0.33798679 -0.9407008 -3.0457426 0 1448600 -3.0457501 -3.0457501 -0.040691789 -0.19059223 0.025114828 0.043402035 -3.0457501 0 1448700 -3.0457508 -3.0457508 -0.085340282 -0.0081796185 -0.20863554 -0.03920569 -3.0457508 0 1448800 -3.0457509 -3.0457509 -0.012003952 -0.01230176 -0.017030165 -0.0066799299 -3.0457509 0 1448900 -3.0457509 -3.0457509 0.0052564579 0.00087986726 0.008174862 0.0067146445 -3.0457509 0 1449000 -3.0457509 -3.0457509 -0.00020061621 0.0010240856 -0.00083952019 -0.00078641408 -3.0457509 0 1449100 -3.0457509 -3.0457509 -6.3380177e-05 -0.00027818528 4.1132991e-05 4.6911756e-05 -3.0457509 0 1449136 -3.0457509 -3.0457509 2.8387501e-08 -1.3261382e-07 3.3243231e-07 -1.1465599e-07 -3.0457509 0 Loop time of 10.8091 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 = -3.04549354448 -3.04575091756 -3.04575091756 Force two-norm initial, final = 0.0371054 1.03828e-08 Force max component initial, final = 0.035851 2.18615e-09 Final line search alpha, max atom move = 0.5 1.09308e-09 Iterations, force evaluations = 707 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.556 | 10.556 | 10.556 | 0.0 | 97.65 Neigh | 0.016313 | 0.016313 | 0.016313 | 0.0 | 0.15 Comm | 0.062672 | 0.062672 | 0.062672 | 0.0 | 0.58 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.01 Other | | 0.1736 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146822 ave 146822 max 146822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146822 Ave neighs/atom = 1265.71 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 : 1449136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449136 -3.0437092 -3.0437092 7.701177 -0.9593817 0.27609492 23.786818 -3.0437092 0 1449200 -3.0439178 -3.0439178 0.025034595 -0.16028679 -0.12227941 0.35766998 -3.0439178 0 1449300 -3.0439219 -3.0439219 -0.015601395 -0.03659975 -0.036773965 0.026569529 -3.0439219 0 1449400 -3.043922 -3.043922 -0.017551019 -0.032151695 -0.033796736 0.013295373 -3.043922 0 1449500 -3.043922 -3.043922 -0.0027479543 0.00080878215 -0.01826829 0.0092156453 -3.043922 0 1449600 -3.043922 -3.043922 0.0011177951 0.0016264177 0.0012036416 0.00052332603 -3.043922 0 1449700 -3.043922 -3.043922 -0.00014638474 -0.00019232847 0.00011308011 -0.00035990585 -3.043922 0 1449800 -3.043922 -3.043922 1.4770465e-06 -2.8146066e-06 -2.3458307e-06 9.5915767e-06 -3.043922 0 1449847 -3.043922 -3.043922 -6.1625328e-10 -1.6993394e-07 -1.2976592e-07 2.9785111e-07 -3.043922 0 Loop time of 11.0006 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 = -3.04370921916 -3.04392199552 -3.04392199552 Force two-norm initial, final = 0.0337648 7.68412e-10 Force max component initial, final = 0.0326302 4.08576e-10 Final line search alpha, max atom move = 0.5 2.04288e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.747 | 10.747 | 10.747 | 0.0 | 97.69 Neigh | 0.012139 | 0.012139 | 0.012139 | 0.0 | 0.11 Comm | 0.063814 | 0.063814 | 0.063814 | 0.0 | 0.58 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.01 Other | | 0.1771 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146662 ave 146662 max 146662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146662 Ave neighs/atom = 1264.33 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 : 1449847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449847 -3.0421762 -3.0421762 6.6638904 -1.1655375 0.31168831 20.84552 -3.0421762 0 1449900 -3.0423367 -3.0423367 -0.37670643 1.0237692 -1.265408 -0.88848052 -3.0423367 0 1450000 -3.0423405 -3.0423405 0.1138745 0.13714795 -0.037999099 0.24247465 -3.0423405 0 1450100 -3.0423405 -3.0423405 -0.16629712 -0.12104079 -0.21545361 -0.16239696 -3.0423405 0 1450200 -3.0423406 -3.0423406 -0.0006559976 0.00058959832 -0.035880816 0.033323225 -3.0423406 0 1450300 -3.0423406 -3.0423406 0.0014492386 0.0049905255 -0.0018342286 0.0011914189 -3.0423406 0 1450400 -3.0423406 -3.0423406 5.5590868e-05 2.2538692e-05 4.4766727e-05 9.9467184e-05 -3.0423406 0 1450500 -3.0423406 -3.0423406 -4.8426595e-07 -5.8217053e-07 -6.7392006e-07 -1.9670725e-07 -3.0423406 0 1450542 -3.0423406 -3.0423406 3.0698729e-09 2.0012624e-09 -2.2885227e-09 9.4968791e-09 -3.0423406 0 Loop time of 10.4814 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04217619868 -3.04234056612 -3.04234056612 Force two-norm initial, final = 0.029606 2.00166e-11 Force max component initial, final = 0.0286102 1.30342e-11 Final line search alpha, max atom move = 0.5 6.5171e-12 Iterations, force evaluations = 695 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.241 | 10.241 | 10.241 | 0.0 | 97.71 Neigh | 0.010121 | 0.010121 | 0.010121 | 0.0 | 0.10 Comm | 0.060642 | 0.060642 | 0.060642 | 0.0 | 0.58 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.01 Other | | 0.1687 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146586 ave 146586 max 146586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146586 Ave neighs/atom = 1263.67 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 : 1450542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450542 -3.0408933 -3.0408933 5.589004 -1.2134527 0.30312751 17.677337 -3.0408933 0 1450600 -3.0410088 -3.0410088 0.30256233 0.24710462 0.24776908 0.41281327 -3.0410088 0 1450700 -3.0410122 -3.0410122 -0.095711729 -0.081909936 0.025510174 -0.23073543 -3.0410122 0 1450800 -3.0410126 -3.0410126 -0.063515093 -0.10949793 -0.039591012 -0.041456333 -3.0410126 0 1450900 -3.0410127 -3.0410127 0.039669439 0.018309706 0.092123396 0.0085752156 -3.0410127 0 1451000 -3.0410127 -3.0410127 -0.0044426291 0.0058072905 -0.0046759102 -0.014459268 -3.0410127 0 1451100 -3.0410127 -3.0410127 -0.014143258 -0.023369237 -0.008668985 -0.010391553 -3.0410127 0 1451200 -3.0410127 -3.0410127 -0.00021082216 0.00023737823 -0.0042308955 0.0033610508 -3.0410127 0 1451300 -3.0410127 -3.0410127 0.00011726417 4.1460347e-05 0.00033828525 -2.7953097e-05 -3.0410127 0 1451400 -3.0410127 -3.0410127 -1.5926236e-05 -2.2124811e-05 -2.9400991e-05 3.7470935e-06 -3.0410127 0 1451500 -3.0410127 -3.0410127 3.3597421e-06 8.0868103e-06 6.8065875e-06 -4.8141714e-06 -3.0410127 0 1451600 -3.0410127 -3.0410127 -9.2921805e-08 -1.6960813e-07 7.9674114e-09 -1.171247e-07 -3.0410127 0 1451611 -3.0410127 -3.0410127 5.5729047e-10 -3.7784665e-09 6.8475764e-09 -1.3972385e-09 -3.0410127 0 Loop time of 16.3354 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 = -3.04089329077 -3.04101267964 -3.04101267964 Force two-norm initial, final = 0.0251219 9.34369e-11 Force max component initial, final = 0.0242731 1.77895e-11 Final line search alpha, max atom move = 0.5 8.89475e-12 Iterations, force evaluations = 1069 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.965 | 15.965 | 15.965 | 0.0 | 97.73 Neigh | 0.012276 | 0.012276 | 0.012276 | 0.0 | 0.08 Comm | 0.093999 | 0.093999 | 0.093999 | 0.0 | 0.58 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.01 Other | | 0.2632 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146558 ave 146558 max 146558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146558 Ave neighs/atom = 1263.43 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 : 1451611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451611 -3.0398524 -3.0398524 4.5475788 -1.1123476 0.27485409 14.48023 -3.0398524 0 1451700 -3.0399305 -3.0399305 0.083810179 0.28626938 -0.49973147 0.46489263 -3.0399305 0 1451800 -3.0399333 -3.0399333 0.027609677 -0.13148013 0.17593721 0.038371949 -3.0399333 0 1451900 -3.0399335 -3.0399335 0.0048895654 0.050846356 -0.0061400422 -0.030037618 -3.0399335 0 1452000 -3.0399335 -3.0399335 -0.0037532075 -0.077758479 0.049574121 0.016924735 -3.0399335 0 1452100 -3.0399335 -3.0399335 -0.0011628849 -0.0026367982 -0.0026515218 0.0017996653 -3.0399335 0 1452200 -3.0399335 -3.0399335 0.00014885918 0.00032836728 -4.853081e-05 0.00016674108 -3.0399335 0 1452270 -3.0399335 -3.0399335 -7.1270582e-05 4.9777931e-06 -0.00010292406 -0.00011586547 -3.0399335 0 Loop time of 10.0756 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 = -3.03985242972 -3.03993352526 -3.03993352526 Force two-norm initial, final = 0.0205872 2.13656e-07 Force max component initial, final = 0.0198911 1.59162e-07 Final line search alpha, max atom move = 1 1.59162e-07 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8436 | 9.8436 | 9.8436 | 0.0 | 97.70 Neigh | 0.010903 | 0.010903 | 0.010903 | 0.0 | 0.11 Comm | 0.058369 | 0.058369 | 0.058369 | 0.0 | 0.58 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.01 Other | | 0.1618 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146466 ave 146466 max 146466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146466 Ave neighs/atom = 1262.64 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 : 1452270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452270 -3.0390436 -3.0390436 3.5170694 -0.94989835 0.21301099 11.288095 -3.0390436 0 1452300 -3.0390906 -3.0390906 -0.33211044 -0.26435216 -0.37938366 -0.3525955 -3.0390906 0 1452400 -3.0390939 -3.0390939 0.00036522762 0.025181337 0.0013689981 -0.025454652 -3.0390939 0 1452500 -3.039094 -3.039094 0.070130839 0.079460025 0.028655735 0.10227676 -3.039094 0 1452600 -3.039094 -3.039094 -0.0018429332 -0.0053159751 -0.0074568458 0.0072440213 -3.039094 0 1452700 -3.039094 -3.039094 -0.00013032015 -0.0001902012 -0.0002808582 8.0098959e-05 -3.039094 0 1452800 -3.039094 -3.039094 -6.1735816e-07 1.7973989e-06 -2.8082834e-06 -8.4118995e-07 -3.039094 0 1452852 -3.039094 -3.039094 -3.6333682e-07 -1.4266436e-06 -8.3295722e-07 1.1695904e-06 -3.039094 0 Loop time of 8.90055 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 = -3.03904361026 -3.03909396593 -3.03909396593 Force two-norm initial, final = 0.0160597 2.7936e-09 Force max component initial, final = 0.0155114 1.96098e-09 Final line search alpha, max atom move = 1 1.96098e-09 Iterations, force evaluations = 582 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6971 | 8.6971 | 8.6971 | 0.0 | 97.71 Neigh | 0.008163 | 0.008163 | 0.008163 | 0.0 | 0.09 Comm | 0.051197 | 0.051197 | 0.051197 | 0.0 | 0.58 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.01 Other | | 0.1433 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146428 ave 146428 max 146428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146428 Ave neighs/atom = 1262.31 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 : 1452852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452852 -3.0384568 -3.0384568 2.5402316 -0.73293896 0.16389344 8.1897405 -3.0384568 0 1452900 -3.0384816 -3.0384816 -0.029670036 0.49076714 0.061703694 -0.64148094 -3.0384816 0 1453000 -3.0384839 -3.0384839 0.0022238976 0.18378648 -0.20994252 0.032827729 -3.0384839 0 1453100 -3.0384842 -3.0384842 0.0052406165 -0.072110296 0.034055049 0.053777097 -3.0384842 0 1453200 -3.0384842 -3.0384842 0.035620034 0.079717432 0.027714553 -0.00057188309 -3.0384842 0 1453300 -3.0384842 -3.0384842 -0.010719148 0.00066692898 -0.015832858 -0.016991516 -3.0384842 0 1453400 -3.0384842 -3.0384842 -0.0053108202 -0.0069415323 -0.0016109309 -0.0073799972 -3.0384842 0 1453410 -3.0384842 -3.0384842 -0.00019555224 -0.00077581499 7.4060024e-05 0.00011509825 -3.0384842 0 Loop time of 8.5218 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 = -3.03845683538 -3.0384842014 -3.0384842014 Force two-norm initial, final = 0.011662 1.16291e-06 Force max component initial, final = 0.0112569 1.06659e-06 Final line search alpha, max atom move = 1 1.06659e-06 Iterations, force evaluations = 558 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3258 | 8.3258 | 8.3258 | 0.0 | 97.70 Neigh | 0.0081899 | 0.0081899 | 0.0081899 | 0.0 | 0.10 Comm | 0.04909 | 0.04909 | 0.04909 | 0.0 | 0.58 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.01 Other | | 0.138 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146397 ave 146397 max 146397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146397 Ave neighs/atom = 1262.04 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 : 1453410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453410 -3.0380843 -3.0380843 1.6029887 -0.47280752 0.093974154 5.1877995 -3.0380843 0 1453500 -3.038096 -3.038096 -0.01859373 -0.058514005 0.11256362 -0.1098308 -3.038096 0 1453600 -3.038096 -3.038096 -0.0026890958 -0.0024894588 -0.0045375893 -0.0010402392 -3.038096 0 1453700 -3.038096 -3.038096 0.00035770144 0.00058139649 -0.00036020103 0.00085190885 -3.038096 0 1453765 -3.038096 -3.038096 1.1031841e-08 -1.3840582e-06 5.7635517e-07 8.4079851e-07 -3.038096 0 Loop time of 5.43593 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 = -3.03808426033 -3.03809603441 -3.03809603441 Force two-norm initial, final = 0.00740024 2.32787e-08 Force max component initial, final = 0.00713208 5.28956e-09 Final line search alpha, max atom move = 0.5 2.64478e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3125 | 5.3125 | 5.3125 | 0.0 | 97.73 Neigh | 0.004097 | 0.004097 | 0.004097 | 0.0 | 0.08 Comm | 0.031322 | 0.031322 | 0.031322 | 0.0 | 0.58 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Other | | 0.0876 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146669 ave 146669 max 146669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146669 Ave neighs/atom = 1264.39 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 : 1453765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453765 -3.0379205 -3.0379205 0.71371985 -0.20327146 0.044536407 2.2998946 -3.0379205 0 1453800 -3.0379235 -3.0379235 0.097935217 0.059163619 -0.069961309 0.30460334 -3.0379235 0 1453900 -3.0379237 -3.0379237 0.02284877 0.02171396 0.024492036 0.022340313 -3.0379237 0 1454000 -3.0379237 -3.0379237 -0.0011208805 0.00194639 0.00018354296 -0.0054925745 -3.0379237 0 1454100 -3.0379237 -3.0379237 -0.00015652974 -0.00022559343 -0.00033958175 9.558597e-05 -3.0379237 0 1454200 -3.0379237 -3.0379237 0.00017770603 0.00014716242 0.00018490287 0.00020105281 -3.0379237 0 1454300 -3.0379237 -3.0379237 5.5143598e-05 6.4115999e-05 5.4899349e-05 4.6415447e-05 -3.0379237 0 1454400 -3.0379237 -3.0379237 1.4063265e-06 1.8266991e-06 1.705201e-06 6.8707933e-07 -3.0379237 0 1454471 -3.0379237 -3.0379237 6.8976393e-10 -2.4201576e-08 2.5622701e-08 6.4816713e-10 -3.0379237 0 Loop time of 10.758 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 = -3.03792053147 -3.03792368123 -3.03792368123 Force two-norm initial, final = 0.00331499 7.47307e-11 Force max component initial, final = 0.00316225 3.52319e-11 Final line search alpha, max atom move = 0.5 1.7616e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.523 | 10.523 | 10.523 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061899 | 0.061899 | 0.061899 | 0.0 | 0.58 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.01 Other | | 0.1727 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146302 ave 146302 max 146302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146302 Ave neighs/atom = 1261.22 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 : 1454471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454471 -3.0379636 -3.0379636 -0.16567277 0.051878627 -0.024117638 -0.52477931 -3.0379636 0 1454500 -3.0379646 -3.0379646 -0.052114191 -0.043682033 -0.063312727 -0.049347813 -3.0379646 0 1454600 -3.0379647 -3.0379647 0.0024818449 -0.0020050082 -0.0049647893 0.014415332 -3.0379647 0 1454700 -3.0379647 -3.0379647 0.00061143734 0.00065313741 0.00099064031 0.0001905343 -3.0379647 0 1454800 -3.0379647 -3.0379647 -1.4060778e-05 -7.850477e-06 2.258736e-06 -3.6590592e-05 -3.0379647 0 1454841 -3.0379647 -3.0379647 2.1485958e-08 -4.9366044e-06 1.698114e-05 -1.1980078e-05 -3.0379647 0 Loop time of 5.63431 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 = -3.03796358588 -3.03796471302 -3.03796471302 Force two-norm initial, final = 0.000916489 3.3987e-08 Force max component initial, final = 0.00072159 2.33494e-08 Final line search alpha, max atom move = 0.5 1.16747e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5111 | 5.5111 | 5.5111 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032044 | 0.032044 | 0.032044 | 0.0 | 0.57 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Other | | 0.09064 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146309 ave 146309 max 146309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146309 Ave neighs/atom = 1261.28 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 : 1454841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454841 -3.038214 -3.038214 -1.0118112 0.30801931 -0.0768742 -3.2665788 -3.038214 0 1454900 -3.0382192 -3.0382192 -0.0027059945 -0.13980953 -0.047194495 0.17888604 -3.0382192 0 1455000 -3.0382194 -3.0382194 0.0071659884 0.028815236 0.054360083 -0.061677354 -3.0382194 0 1455100 -3.0382195 -3.0382195 -0.0029476871 -0.0087817444 -0.018145905 0.018084588 -3.0382195 0 1455200 -3.0382195 -3.0382195 0.0011030668 0.0024349011 -0.00062860107 0.0015029004 -3.0382195 0 1455300 -3.0382195 -3.0382195 -0.0041678133 -0.0020007976 -0.0075589136 -0.0029437287 -3.0382195 0 1455400 -3.0382195 -3.0382195 0.00033927252 -0.0014657825 0.0011252601 0.0013583399 -3.0382195 0 1455500 -3.0382195 -3.0382195 5.0161061e-05 0.00019831444 -2.7855697e-05 -1.9975557e-05 -3.0382195 0 1455547 -3.0382195 -3.0382195 -9.255699e-09 -7.8791835e-09 3.311855e-07 -3.5107341e-07 -3.0382195 0 Loop time of 10.7532 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 = -3.03821402116 -3.03821952288 -3.03821952288 Force two-norm initial, final = 0.00467552 1.57062e-08 Force max component initial, final = 0.0044916 3.48388e-09 Final line search alpha, max atom move = 0.5 1.74194e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.517 | 10.517 | 10.517 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061537 | 0.061537 | 0.061537 | 0.0 | 0.57 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.01 Other | | 0.174 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146349 ave 146349 max 146349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146349 Ave neighs/atom = 1261.63 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 : 1455547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455547 -3.0386758 -3.0386758 -1.8320211 0.55106692 -0.11617252 -5.9309577 -3.0386758 0 1455600 -3.0386907 -3.0386907 -0.30107864 -0.047697258 -0.097346608 -0.75819207 -3.0386907 0 1455700 -3.0386917 -3.0386917 -0.19929707 -0.19911529 -0.19662821 -0.20214772 -3.0386917 0 1455800 -3.0386919 -3.0386919 -0.056940373 -0.082408499 -0.077617112 -0.010795508 -3.0386919 0 1455900 -3.0386919 -3.0386919 0.0045336669 0.014447629 0.00054112239 -0.0013877506 -3.0386919 0 1456000 -3.0386919 -3.0386919 0.015334547 -0.0039223367 0.013903588 0.036022389 -3.0386919 0 1456100 -3.0386919 -3.0386919 0.0094300081 0.0049281014 0.009770628 0.013591295 -3.0386919 0 1456200 -3.0386919 -3.0386919 0.0049163391 0.0042349781 0.0066374588 0.0038765804 -3.0386919 0 1456300 -3.0386919 -3.0386919 0.0020963385 -3.474366e-05 0.0036903967 0.0026333625 -3.0386919 0 1456400 -3.0386919 -3.0386919 -0.00019376701 -0.0015784185 -9.8288138e-05 0.0010954056 -3.0386919 0 1456500 -3.0386919 -3.0386919 -0.00023592309 -0.00032661874 -0.0001776382 -0.00020351232 -3.0386919 0 1456600 -3.0386919 -3.0386919 1.093743e-05 1.932041e-05 1.5104593e-06 1.1981421e-05 -3.0386919 0 1456602 -3.0386919 -3.0386919 -4.6731357e-06 -2.3005202e-05 1.8357381e-05 -9.3715861e-06 -3.0386919 0 Loop time of 16.0642 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 = -3.03867576457 -3.03869191466 -3.03869191466 Force two-norm initial, final = 0.00845214 5.27945e-08 Force max component initial, final = 0.00815447 3.16245e-08 Final line search alpha, max atom move = 0.5 1.58123e-08 Iterations, force evaluations = 1055 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.708 | 15.708 | 15.708 | 0.0 | 97.78 Neigh | 0.004082 | 0.004082 | 0.004082 | 0.0 | 0.03 Comm | 0.09232 | 0.09232 | 0.09232 | 0.0 | 0.57 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.00 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.01 Other | | 0.2588 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146580 ave 146580 max 146580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146580 Ave neighs/atom = 1263.62 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456602 -3.0393554 -3.0393554 -2.658038 0.74021255 -0.16860957 -8.5457169 -3.0393554 0 1456700 -3.0393885 -3.0393885 -0.016148744 -0.13164266 -0.10830301 0.19149944 -3.0393885 0 1456800 -3.0393886 -3.0393886 0.0078991655 0.014592923 0.013254334 -0.0041497611 -3.0393886 0 1456900 -3.0393886 -3.0393886 -0.0020849028 -0.0028414093 -0.0029273465 -0.00048595269 -3.0393886 0 1456962 -3.0393886 -3.0393886 -5.783998e-06 -0.00013099347 -0.00013924161 0.00025288309 -3.0393886 0 Loop time of 5.49961 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 = -3.03935543899 -3.03938858518 -3.03938858518 Force two-norm initial, final = 0.0121618 4.7086e-07 Force max component initial, final = 0.0117477 3.47634e-07 Final line search alpha, max atom move = 0.5 1.73817e-07 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3751 | 5.3751 | 5.3751 | 0.0 | 97.74 Neigh | 0.0040569 | 0.0040569 | 0.0040569 | 0.0 | 0.07 Comm | 0.031353 | 0.031353 | 0.031353 | 0.0 | 0.57 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Other | | 0.08866 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146660 ave 146660 max 146660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146660 Ave neighs/atom = 1264.31 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456962 -3.0402623 -3.0402623 -3.4806055 0.89592607 -0.22139479 -11.116348 -3.0402623 0 1457000 -3.0403164 -3.0403164 0.07117018 0.075933791 -0.0069045357 0.14448129 -3.0403164 0 1457100 -3.0403187 -3.0403187 0.00021099504 0.010573286 -0.021396264 0.011455962 -3.0403187 0 1457200 -3.0403187 -3.0403187 -0.041104108 -0.036343055 0.004090328 -0.091059598 -3.0403187 0 1457300 -3.0403188 -3.0403188 0.0013804594 0.0029334251 0.00062412516 0.00058382782 -3.0403188 0 1457327 -3.0403188 -3.0403188 6.3832029e-06 4.3751018e-06 7.4048664e-06 7.3696404e-06 -3.0403188 0 Loop time of 5.54639 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 = -3.04026226669 -3.040318751 -3.040318751 Force two-norm initial, final = 0.0158084 1.22902e-07 Force max component initial, final = 0.015278 2.8972e-08 Final line search alpha, max atom move = 0.5 1.4486e-08 Iterations, force evaluations = 365 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4201 | 5.4201 | 5.4201 | 0.0 | 97.72 Neigh | 0.0039229 | 0.0039229 | 0.0039229 | 0.0 | 0.07 Comm | 0.03205 | 0.03205 | 0.03205 | 0.0 | 0.58 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Other | | 0.08985 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146738 ave 146738 max 146738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146738 Ave neighs/atom = 1264.98 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 : 1457327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457327 -3.041406 -3.041406 -4.3082845 0.97784365 -0.26729263 -13.635405 -3.041406 0 1457400 -3.0414889 -3.0414889 -0.43024513 -0.44372374 -0.50302763 -0.34398403 -3.0414889 0 1457500 -3.0414909 -3.0414909 -0.13108449 -0.024661507 -0.13956074 -0.22903123 -3.0414909 0 1457600 -3.0414915 -3.0414915 -0.17169567 -0.13721235 -0.18934065 -0.188534 -3.0414915 0 1457700 -3.0414921 -3.0414921 0.14234872 0.092514995 0.1047767 0.22975447 -3.0414921 0 1457800 -3.0414921 -3.0414921 0.0032543353 0.003677253 0.0036215419 0.002464211 -3.0414921 0 1457900 -3.0414921 -3.0414921 0.00053121187 0.00067306509 0.00062863541 0.0002919351 -3.0414921 0 1458000 -3.0414921 -3.0414921 8.4446511e-05 0.0001340138 0.00013750943 -1.8183689e-05 -3.0414921 0 1458100 -3.0414921 -3.0414921 6.9493131e-06 1.9070101e-05 -6.2447696e-06 8.022608e-06 -3.0414921 0 1458148 -3.0414921 -3.0414921 1.0270008e-06 -8.1615019e-07 2.1853984e-06 1.7117543e-06 -3.0414921 0 Loop time of 12.5647 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 = -3.04140600131 -3.04149213256 -3.04149213256 Force two-norm initial, final = 0.0193762 4.63244e-09 Force max component initial, final = 0.0187347 3.0017e-09 Final line search alpha, max atom move = 1 3.0017e-09 Iterations, force evaluations = 821 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.284 | 12.284 | 12.284 | 0.0 | 97.77 Neigh | 0.004015 | 0.004015 | 0.004015 | 0.0 | 0.03 Comm | 0.072103 | 0.072103 | 0.072103 | 0.0 | 0.57 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.01 Other | | 0.2031 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146758 ave 146758 max 146758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146758 Ave neighs/atom = 1265.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458148 -3.0427953 -3.0427953 -5.1102156 0.98404011 -0.27738371 -16.037303 -3.0427953 0 1458200 -3.0429133 -3.0429133 -0.42673436 -0.70585681 -0.39488597 -0.1794603 -3.0429133 0 1458300 -3.0429166 -3.0429166 0.055759578 -0.17908283 0.1864725 0.15988906 -3.0429166 0 1458400 -3.0429166 -3.0429166 0.042354458 0.016103571 0.067603391 0.043356412 -3.0429166 0 1458500 -3.0429167 -3.0429167 -0.0038000479 -0.0087396835 0.0013717015 -0.0040321617 -3.0429167 0 1458600 -3.0429167 -3.0429167 0.0029008664 0.00038188258 0.0042339576 0.0040867589 -3.0429167 0 1458700 -3.0429167 -3.0429167 -0.00012517437 -0.00022627526 -0.00017487107 2.5623224e-05 -3.0429167 0 1458800 -3.0429167 -3.0429167 7.7839504e-05 9.5116552e-05 9.039639e-05 4.800557e-05 -3.0429167 0 1458852 -3.0429167 -3.0429167 -2.2129487e-07 1.2716885e-06 4.0710523e-06 -6.0066254e-06 -3.0429167 0 Loop time of 10.7463 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 = -3.04279525038 -3.04291667561 -3.04291667561 Force two-norm initial, final = 0.0227755 1.34666e-08 Force max component initial, final = 0.0220268 8.24999e-09 Final line search alpha, max atom move = 0.5 4.12499e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.506 | 10.506 | 10.506 | 0.0 | 97.76 Neigh | 0.0040572 | 0.0040572 | 0.0040572 | 0.0 | 0.04 Comm | 0.061958 | 0.061958 | 0.061958 | 0.0 | 0.58 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.01 Other | | 0.1734 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146826 ave 146826 max 146826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146826 Ave neighs/atom = 1265.74 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 : 1458852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458852 -3.0444334 -3.0444334 -5.8990121 0.86346907 -0.27795508 -18.28255 -3.0444334 0 1458900 -3.0445897 -3.0445897 0.18314099 0.077261188 0.26325874 0.20890306 -3.0445897 0 1459000 -3.0445941 -3.0445941 -0.071026128 -0.041538856 -0.048341125 -0.1231984 -3.0445941 0 1459100 -3.0445942 -3.0445942 0.018027499 0.048147234 0.005042 0.00089326279 -3.0445942 0 1459200 -3.0445942 -3.0445942 0.00079373057 0.0014391645 -0.0092451489 0.010187176 -3.0445942 0 1459300 -3.0445942 -3.0445942 5.611117e-05 3.8028795e-05 2.5910857e-05 0.00010439386 -3.0445942 0 1459400 -3.0445942 -3.0445942 -7.4951956e-06 1.3832391e-06 7.6077982e-06 -3.1476624e-05 -3.0445942 0 1459500 -3.0445942 -3.0445942 -7.3418005e-08 -3.6857874e-07 -5.2746941e-07 6.7579414e-07 -3.0445942 0 1459525 -3.0445942 -3.0445942 5.3558199e-09 -5.8065383e-09 -1.2212073e-08 3.4086071e-08 -3.0445942 0 Loop time of 10.2818 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04443337499 -3.04459420986 -3.04459420986 Force two-norm initial, final = 0.0259469 8.68478e-11 Force max component initial, final = 0.0250999 4.6797e-11 Final line search alpha, max atom move = 0.5 2.33985e-11 Iterations, force evaluations = 673 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.049 | 10.049 | 10.049 | 0.0 | 97.73 Neigh | 0.008173 | 0.008173 | 0.008173 | 0.0 | 0.08 Comm | 0.058937 | 0.058937 | 0.058937 | 0.0 | 0.57 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.01 Other | | 0.165 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146791 ave 146791 max 146791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146791 Ave neighs/atom = 1265.44 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 : 1459525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459525 -3.0463113 -3.0463113 -6.6011044 0.61939024 -0.2242911 -20.198412 -3.0463113 0 1459600 -3.0465057 -3.0465057 0.48006136 0.80724904 0.35044314 0.28249188 -3.0465057 0 1459700 -3.0465112 -3.0465112 0.23279941 0.67748124 0.145524 -0.12460703 -3.0465112 0 1459800 -3.0465116 -3.0465116 0.0089917116 0.065719944 0.0088566828 -0.047601492 -3.0465116 0 1459900 -3.0465117 -3.0465117 -0.071019109 -0.08709468 -0.031133035 -0.094829612 -3.0465117 0 1460000 -3.0465117 -3.0465117 0.0024548403 0.0049835093 -0.0027745718 0.0051555833 -3.0465117 0 1460100 -3.0465117 -3.0465117 -0.00037494016 -0.0003881073 -1.0577695e-05 -0.00072613547 -3.0465117 0 1460200 -3.0465117 -3.0465117 2.5206323e-05 2.307485e-05 6.9736462e-06 4.5570472e-05 -3.0465117 0 1460231 -3.0465117 -3.0465117 -5.4012679e-10 -2.2137408e-06 -3.8411161e-07 2.5962321e-06 -3.0465117 0 Loop time of 10.8167 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 = -3.04631127622 -3.04651170579 -3.04651170579 Force two-norm initial, final = 0.028653 2.31696e-08 Force max component initial, final = 0.0277167 5.84898e-09 Final line search alpha, max atom move = 0.5 2.92449e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.57 | 10.57 | 10.57 | 0.0 | 97.72 Neigh | 0.0081601 | 0.0081601 | 0.0081601 | 0.0 | 0.08 Comm | 0.062756 | 0.062756 | 0.062756 | 0.0 | 0.58 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.01 Other | | 0.1745 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146898 ave 146898 max 146898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146898 Ave neighs/atom = 1266.36 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 : 1460231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460231 -3.0483941 -3.0483941 -7.1294745 0.23296396 -0.083937577 -21.53745 -3.0483941 0 1460300 -3.0486223 -3.0486223 -0.31382743 0.37790026 -0.13883965 -1.1805429 -3.0486223 0 1460400 -3.0486269 -3.0486269 -0.022653252 -0.069796321 0.0284609 -0.026624334 -3.0486269 0 1460500 -3.048627 -3.048627 0.011955142 -0.0013269636 0.069658125 -0.032465736 -3.048627 0 1460600 -3.048627 -3.048627 -0.0010513116 -0.00044643045 -0.012060652 0.0093531477 -3.048627 0 1460700 -3.048627 -3.048627 0.00014383662 -0.00018860014 -0.00049694307 0.0011170531 -3.048627 0 1460800 -3.048627 -3.048627 2.8219677e-05 0.00024955242 -0.00017070558 5.8121875e-06 -3.048627 0 1460900 -3.048627 -3.048627 2.6830008e-06 3.9655033e-06 -2.4142627e-06 6.497762e-06 -3.048627 0 1460937 -3.048627 -3.048627 1.8571797e-10 -1.6807766e-08 1.0955869e-08 6.4090519e-09 -3.048627 0 Loop time of 10.6303 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 = -3.04839406178 -3.04862702321 -3.04862702321 Force two-norm initial, final = 0.0305499 1.34203e-09 Force max component initial, final = 0.0295384 2.79941e-10 Final line search alpha, max atom move = 0.5 1.39971e-10 Iterations, force evaluations = 706 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.381 | 10.381 | 10.381 | 0.0 | 97.65 Neigh | 0.016249 | 0.016249 | 0.016249 | 0.0 | 0.15 Comm | 0.061402 | 0.061402 | 0.061402 | 0.0 | 0.58 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.01 Other | | 0.1709 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146970 ave 146970 max 146970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146970 Ave neighs/atom = 1266.98 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 : 1460937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460937 -3.0506026 -3.0506026 -7.3932892 -0.36340926 0.15941581 -21.975874 -3.0506026 0 1461000 -3.050845 -3.050845 -0.11053818 0.0081852385 -0.049316617 -0.29048316 -3.050845 0 1461100 -3.0508497 -3.0508497 -0.024405433 -0.023582683 -0.020314022 -0.029319592 -3.0508497 0 1461200 -3.0508497 -3.0508497 0.04401605 -0.021838793 -0.010630785 0.16451773 -3.0508497 0 1461300 -3.0508497 -3.0508497 0.0012776517 0.0044096477 0.0053408385 -0.005917531 -3.0508497 0 1461400 -3.0508497 -3.0508497 0.00026786785 0.0001636265 9.3633539e-05 0.0005463435 -3.0508497 0 1461500 -3.0508497 -3.0508497 -0.00013082153 -0.00037077654 -0.00038673414 0.00036504609 -3.0508497 0 1461600 -3.0508497 -3.0508497 -9.9640927e-06 -5.1461791e-06 -6.6768708e-06 -1.8069228e-05 -3.0508497 0 1461641 -3.0508497 -3.0508497 2.3702699e-07 1.2773345e-06 1.1608665e-06 -1.72712e-06 -3.0508497 0 Loop time of 10.766 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 = -3.05060258008 -3.05084974684 -3.05084974684 Force two-norm initial, final = 0.0311866 5.60963e-09 Force max component initial, final = 0.0301228 2.36756e-09 Final line search alpha, max atom move = 0.5 1.18378e-09 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.516 | 10.516 | 10.516 | 0.0 | 97.68 Neigh | 0.014006 | 0.014006 | 0.014006 | 0.0 | 0.13 Comm | 0.061914 | 0.061914 | 0.061914 | 0.0 | 0.58 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.01 Other | | 0.1733 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461641 -3.0527912 -3.0527912 -7.1896491 -1.1596652 0.58583895 -20.995121 -3.0527912 0 1461700 -3.0530087 -3.0530087 -0.17989376 -0.97473169 0.023490894 0.41155951 -3.0530087 0 1461800 -3.0530193 -3.0530193 0.5499736 0.6498289 0.46839235 0.53169956 -3.0530193 0 1461900 -3.0530199 -3.0530199 0.077402865 0.12019617 -0.064725576 0.176738 -3.0530199 0 1462000 -3.0530201 -3.0530201 -0.11481702 -0.17074551 -0.12196105 -0.051744498 -3.0530201 0 1462100 -3.0530202 -3.0530202 -0.018247588 -0.0365876 -0.0048636405 -0.013291524 -3.0530202 0 1462200 -3.0530202 -3.0530202 8.8913155e-05 0.0010118394 -0.00045512357 -0.00028997639 -3.0530202 0 1462300 -3.0530202 -3.0530202 3.751375e-05 2.5848763e-05 5.2842235e-05 3.3850253e-05 -3.0530202 0 1462352 -3.0530202 -3.0530202 7.4964697e-07 1.9440717e-06 -2.2046208e-06 2.50949e-06 -3.0530202 0 Loop time of 10.9176 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 = -3.05279120293 -3.05302015941 -3.05302015941 Force two-norm initial, final = 0.0298583 1.61654e-08 Force max component initial, final = 0.0287623 3.43817e-09 Final line search alpha, max atom move = 0.5 1.71909e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.664 | 10.664 | 10.664 | 0.0 | 97.68 Neigh | 0.013824 | 0.013824 | 0.013824 | 0.0 | 0.13 Comm | 0.063087 | 0.063087 | 0.063087 | 0.0 | 0.58 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.01 Other | | 0.1758 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462352 -3.0547331 -3.0547331 -6.2816233 -2.08346 1.2506408 -18.012051 -3.0547331 0 1462400 -3.0549006 -3.0549006 0.061572271 -0.10687324 0.25238684 0.039203214 -3.0549006 0 1462500 -3.0549032 -3.0549032 -0.054205471 0.040464499 -0.14631572 -0.05676519 -3.0549032 0 1462600 -3.054904 -3.054904 0.067875214 -0.02893649 0.13156098 0.10100115 -3.054904 0 1462700 -3.0549044 -3.0549044 -0.086188525 -0.12263921 -0.0091562594 -0.1267701 -3.0549044 0 1462800 -3.0549047 -3.0549047 0.018441938 0.018309389 0.021354657 0.015661768 -3.0549047 0 1462900 -3.0549047 -3.0549047 5.1182337e-05 0.00044932276 2.7477082e-05 -0.00032325283 -3.0549047 0 1463000 -3.0549047 -3.0549047 1.436817e-07 1.2821755e-05 8.0869619e-06 -2.0477672e-05 -3.0549047 0 1463063 -3.0549047 -3.0549047 -1.7748879e-07 -6.5042189e-07 -1.5996635e-06 1.717619e-06 -3.0549047 0 Loop time of 10.8612 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 = -3.05473309479 -3.05490465358 -3.05490465358 Force two-norm initial, final = 0.0258108 4.16229e-09 Force max component initial, final = 0.0246627 2.35204e-09 Final line search alpha, max atom move = 0.5 1.17602e-09 Iterations, force evaluations = 711 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.62 | 10.62 | 10.62 | 0.0 | 97.78 Neigh | 0.0041189 | 0.0041189 | 0.0041189 | 0.0 | 0.04 Comm | 0.062316 | 0.062316 | 0.062316 | 0.0 | 0.57 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.01 Other | | 0.174 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147238 ave 147238 max 147238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147238 Ave neighs/atom = 1269.29 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463063 -3.0561496 -3.0561496 -4.5435416 -3.0256207 2.1288936 -12.733898 -3.0561496 0 1463100 -3.0562347 -3.0562347 -1.3262337 -1.4389437 -0.097262708 -2.4424946 -3.0562347 0 1463200 -3.0562403 -3.0562403 0.026348915 0.056386128 0.025201197 -0.0025405804 -3.0562403 0 1463300 -3.0562406 -3.0562406 -0.0028513657 0.0019691599 -0.0055131606 -0.0050100966 -3.0562406 0 1463400 -3.0562406 -3.0562406 0.00058306862 0.00069558001 0.00018863588 0.00086498997 -3.0562406 0 1463416 -3.0562406 -3.0562406 7.1993576e-05 -0.0002198679 0.00025488609 0.00018096253 -3.0562406 0 Loop time of 5.43132 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05614961445 -3.05624057291 -3.05624057291 Force two-norm initial, final = 0.0188405 8.52209e-07 Force max component initial, final = 0.0174282 3.48713e-07 Final line search alpha, max atom move = 0.5 1.74356e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3046 | 5.3046 | 5.3046 | 0.0 | 97.67 Neigh | 0.0079579 | 0.0079579 | 0.0079579 | 0.0 | 0.15 Comm | 0.031224 | 0.031224 | 0.031224 | 0.0 | 0.57 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.01 Other | | 0.08702 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147210 ave 147210 max 147210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147210 Ave neighs/atom = 1269.05 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 : 1463416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463416 -3.0568107 -3.0568107 -2.1149319 -3.7783115 3.1055711 -5.6720552 -3.0568107 0 1463500 -3.0568369 -3.0568369 -0.15917644 -0.070958942 -0.21074058 -0.19582979 -3.0568369 0 1463600 -3.0568375 -3.0568375 0.028254035 0.011324499 0.071671129 0.0017664764 -3.0568375 0 1463700 -3.0568376 -3.0568376 -0.0023904978 -0.004727152 0.0048309454 -0.0072752867 -3.0568376 0 1463728 -3.0568376 -3.0568376 -0.00076549447 -0.00055134366 -0.00091192356 -0.00083321618 -3.0568376 0 Loop time of 4.79637 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 = -3.05681072584 -3.05683755707 -3.05683755707 Force two-norm initial, final = 0.0106143 2.22282e-06 Force max component initial, final = 0.00776071 1.24738e-06 Final line search alpha, max atom move = 1 1.24738e-06 Iterations, force evaluations = 312 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6827 | 4.6827 | 4.6827 | 0.0 | 97.63 Neigh | 0.0079279 | 0.0079279 | 0.0079279 | 0.0 | 0.17 Comm | 0.028258 | 0.028258 | 0.028258 | 0.0 | 0.59 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Other | | 0.07708 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147298 ave 147298 max 147298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147298 Ave neighs/atom = 1269.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463728 -3.0566661 -3.0566661 0.55357208 -4.1644351 3.9555073 1.8696441 -3.0566661 0 1463800 -3.0566763 -3.0566763 0.19332202 0.080348641 0.24273725 0.25688016 -3.0566763 0 1463900 -3.0566767 -3.0566767 0.016490455 0.028262799 0.00098565336 0.020222912 -3.0566767 0 1464000 -3.0566768 -3.0566768 0.0079370737 0.0082351054 0.0065402622 0.0090358536 -3.0566768 0 1464100 -3.0566768 -3.0566768 -0.022452813 -0.077456271 0.022608274 -0.012510441 -3.0566768 0 1464200 -3.0566768 -3.0566768 -0.000404196 -0.00046086689 -0.00065236174 -9.9359354e-05 -3.0566768 0 1464300 -3.0566768 -3.0566768 -9.6552595e-05 -8.894135e-05 -0.00017230729 -2.8409145e-05 -3.0566768 0 1464400 -3.0566768 -3.0566768 -1.7002645e-07 -1.8600863e-07 -1.6881076e-07 -1.5525994e-07 -3.0566768 0 1464438 -3.0566768 -3.0566768 -1.0854941e-08 2.5490508e-08 -1.496648e-08 -4.308885e-08 -3.0566768 0 Loop time of 10.8824 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 = -3.05666605848 -3.05667679643 -3.05667679643 Force two-norm initial, final = 0.00845125 3.49026e-10 Force max component initial, final = 0.00569718 6.72971e-11 Final line search alpha, max atom move = 0.5 3.36485e-11 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.645 | 10.645 | 10.645 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061958 | 0.061958 | 0.061958 | 0.0 | 0.57 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.01 Other | | 0.1747 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147366 ave 147366 max 147366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147366 Ave neighs/atom = 1270.4 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 : 1464438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464438 -3.0558815 -3.0558815 2.8074368 -4.1806217 4.4438799 8.1590521 -3.0558815 0 1464500 -3.0559161 -3.0559161 -0.37729766 -0.22860315 -0.37605715 -0.52723268 -3.0559161 0 1464600 -3.0559165 -3.0559165 -0.0022102237 0.00066769207 0.0044834106 -0.011781774 -3.0559165 0 1464700 -3.0559165 -3.0559165 -0.011139216 0.0010771202 0.0067609286 -0.041255697 -3.0559165 0 1464796 -3.0559165 -3.0559165 -6.7506057e-07 2.3354145e-06 -1.4818425e-05 1.0457829e-05 -3.0559165 0 Loop time of 5.46673 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 = -3.0558815134 -3.05591653768 -3.05591653768 Force two-norm initial, final = 0.014337 5.6092e-07 Force max component initial, final = 0.0111624 1.16186e-07 Final line search alpha, max atom move = 0.5 5.80931e-08 Iterations, force evaluations = 358 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3431 | 5.3431 | 5.3431 | 0.0 | 97.74 Neigh | 0.0040538 | 0.0040538 | 0.0040538 | 0.0 | 0.07 Comm | 0.031332 | 0.031332 | 0.031332 | 0.0 | 0.57 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.01 Other | | 0.08782 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147342 ave 147342 max 147342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147342 Ave neighs/atom = 1270.19 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 : 1464796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464796 -3.0547358 -3.0547358 4.2293018 -3.9116047 4.4859554 12.113555 -3.0547358 0 1464800 -3.0547511 -3.0547511 -8.7164207 -14.678941 -13.696448 2.2261264 -3.0547511 0 1464900 -3.0548016 -3.0548016 0.072914739 0.34693506 -0.096004907 -0.032185939 -3.0548016 0 1465000 -3.0548019 -3.0548019 0.049449682 -0.01053253 0.088128947 0.07075263 -3.0548019 0 1465100 -3.0548019 -3.0548019 -0.026036378 -0.027178732 -0.074373879 0.023443476 -3.0548019 0 1465200 -3.054802 -3.054802 0.0091371631 -0.002724958 0.0012022929 0.028934154 -3.054802 0 1465300 -3.054802 -3.054802 0.014029194 0.0052359694 0.023660814 0.013190798 -3.054802 0 1465400 -3.054802 -3.054802 -1.0870129e-05 0.00011001989 -0.00018400421 4.1373928e-05 -3.054802 0 1465500 -3.054802 -3.054802 1.0747924e-05 -5.0451975e-05 4.1191638e-05 4.150411e-05 -3.054802 0 1465600 -3.054802 -3.054802 9.6846471e-07 -2.0574133e-06 6.6722117e-06 -1.7094043e-06 -3.054802 0 1465700 -3.054802 -3.054802 1.1040668e-06 -2.1364581e-06 1.585374e-06 3.8632847e-06 -3.054802 0 1465783 -3.054802 -3.054802 1.6308778e-07 1.429852e-07 1.7885654e-07 1.6742161e-07 -3.054802 0 Loop time of 15.1345 on 1 procs for 987 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05473579841 -3.05480196852 -3.05480196852 Force two-norm initial, final = 0.0190543 4.12979e-10 Force max component initial, final = 0.0165752 2.44762e-10 Final line search alpha, max atom move = 1 2.44762e-10 Iterations, force evaluations = 987 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.79 | 14.79 | 14.79 | 0.0 | 97.73 Neigh | 0.01206 | 0.01206 | 0.01206 | 0.0 | 0.08 Comm | 0.08729 | 0.08729 | 0.08729 | 0.0 | 0.58 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.01 Other | | 0.2436 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147190 ave 147190 max 147190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147190 Ave neighs/atom = 1268.88 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 : 1465783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465783 -3.0559233 -3.0559233 -4.0875479 -0.64728554 -0.11059502 -11.504763 -3.0559233 0 1465800 -3.0559791 -3.0559791 -0.116335 -0.21741652 -0.44322035 0.31163187 -3.0559791 0 1465900 -3.0559899 -3.0559899 -0.078387723 -0.083129939 -0.42792371 0.27589048 -3.0559899 0 1466000 -3.0559903 -3.0559903 -0.014075518 0.01104 -0.0031689578 -0.050097595 -3.0559903 0 1466100 -3.0559903 -3.0559903 -0.035111841 -0.06031487 0.010426375 -0.055447029 -3.0559903 0 1466200 -3.0559903 -3.0559903 -0.0093828368 -0.0034617717 0.0078739592 -0.032560698 -3.0559903 0 1466300 -3.0559903 -3.0559903 0.00020662995 -8.9777464e-05 -0.0001692312 0.00087889853 -3.0559903 0 1466400 -3.0559903 -3.0559903 -0.00014808155 -0.00013937768 -6.5949394e-05 -0.00023891757 -3.0559903 0 1466487 -3.0559903 -3.0559903 -6.9906839e-07 -2.0285773e-06 -6.8688274e-06 6.8001996e-06 -3.0559903 0 Loop time of 10.8105 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 = -3.05592334551 -3.05599031478 -3.05599031478 Force two-norm initial, final = 0.0163747 1.64599e-08 Force max component initial, final = 0.0157461 9.39793e-09 Final line search alpha, max atom move = 0.5 4.69896e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.571 | 10.571 | 10.571 | 0.0 | 97.78 Neigh | 0.0039358 | 0.0039358 | 0.0039358 | 0.0 | 0.04 Comm | 0.061723 | 0.061723 | 0.061723 | 0.0 | 0.57 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.01 Other | | 0.1732 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147490 ave 147490 max 147490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147490 Ave neighs/atom = 1271.47 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 : 1466487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466487 -3.0547588 -3.0547588 4.4574851 -3.8173768 4.6840568 12.505775 -3.0547588 0 1466500 -3.0548151 -3.0548151 -1.0334592 -0.7581826 -1.3248899 -1.0173052 -3.0548151 0 1466600 -3.0548273 -3.0548273 0.0044942657 0.0087423221 0.10113071 -0.09639024 -3.0548273 0 1466700 -3.0548283 -3.0548283 0.01337584 -0.027087595 0.041635459 0.025579656 -3.0548283 0 1466800 -3.0548284 -3.0548284 0.061918233 -0.0066160721 0.08616572 0.10620505 -3.0548284 0 1466900 -3.0548284 -3.0548284 -0.0013186596 -0.00088323259 -0.0008693945 -0.0022033517 -3.0548284 0 1467000 -3.0548284 -3.0548284 -0.00046219669 -0.00037551172 -0.00030409295 -0.00070698539 -3.0548284 0 1467100 -3.0548284 -3.0548284 -1.189126e-05 1.6272499e-06 -1.121397e-05 -2.6087061e-05 -3.0548284 0 1467191 -3.0548284 -3.0548284 -9.6612584e-08 -3.7589407e-08 4.4434438e-08 -2.9668278e-07 -3.0548284 0 Loop time of 10.7834 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 = -3.05475879975 -3.05482839142 -3.05482839142 Force two-norm initial, final = 0.0196062 4.49106e-10 Force max component initial, final = 0.0171116 4.05926e-10 Final line search alpha, max atom move = 0.5 2.02963e-10 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.535 | 10.535 | 10.535 | 0.0 | 97.70 Neigh | 0.012129 | 0.012129 | 0.012129 | 0.0 | 0.11 Comm | 0.06233 | 0.06233 | 0.06233 | 0.0 | 0.58 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.01 Other | | 0.1732 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147246 ave 147246 max 147246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147246 Ave neighs/atom = 1269.36 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 : 1467191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467191 -3.0536019 -3.0536019 4.4754643 -3.2128551 4.0659079 12.57334 -3.0536019 0 1467200 -3.053651 -3.053651 -0.51253927 2.5635096 -0.30020147 -3.800926 -3.053651 0 1467300 -3.0536709 -3.0536709 0.21205982 0.25034783 0.19011056 0.19572107 -3.0536709 0 1467400 -3.053671 -3.053671 -0.012501752 -0.011358236 -0.048062204 0.021915182 -3.053671 0 1467500 -3.053671 -3.053671 -0.001548679 -0.010259047 0.0091333854 -0.0035203753 -3.053671 0 1467571 -3.053671 -3.053671 3.3880822e-06 -1.3865374e-07 8.5054744e-06 1.7974259e-06 -3.053671 0 Loop time of 5.79044 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05360190335 -3.05367098152 -3.05367098152 Force two-norm initial, final = 0.0192244 1.90887e-07 Force max component initial, final = 0.0172085 3.93139e-08 Final line search alpha, max atom move = 0.5 1.96569e-08 Iterations, force evaluations = 380 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6554 | 5.6554 | 5.6554 | 0.0 | 97.67 Neigh | 0.0081041 | 0.0081041 | 0.0081041 | 0.0 | 0.14 Comm | 0.03345 | 0.03345 | 0.03345 | 0.0 | 0.58 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.00 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.01 Other | | 0.09303 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147386 ave 147386 max 147386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147386 Ave neighs/atom = 1270.57 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 : 1467571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467571 -3.0525858 -3.0525858 4.0039294 -2.563081 3.3211437 11.253726 -3.0525858 0 1467600 -3.0526368 -3.0526368 -0.12845567 -0.62816469 -0.06906715 0.31186482 -3.0526368 0 1467700 -3.0526404 -3.0526404 -0.1504633 0.26254459 -0.28109087 -0.43284361 -3.0526404 0 1467800 -3.052641 -3.052641 0.014201487 0.074324986 0.023287018 -0.055007542 -3.052641 0 1467900 -3.0526411 -3.0526411 -0.034043346 -0.024983047 -0.04997642 -0.027170569 -3.0526411 0 1468000 -3.0526411 -3.0526411 0.038859895 0.083682807 0.052939033 -0.020042157 -3.0526411 0 1468100 -3.0526411 -3.0526411 -0.0060061092 -0.0048095551 -0.0081708157 -0.0050379566 -3.0526411 0 1468200 -3.0526411 -3.0526411 0.0019385512 0.0019713563 0.0032675966 0.00057670058 -3.0526411 0 1468300 -3.0526411 -3.0526411 9.1164409e-05 0.00012015903 5.0220108e-05 0.00010311409 -3.0526411 0 1468400 -3.0526411 -3.0526411 4.3492314e-05 5.2751434e-05 3.7958608e-05 3.9766901e-05 -3.0526411 0 1468500 -3.0526411 -3.0526411 3.2369235e-05 1.0497323e-05 4.7876504e-05 3.8733877e-05 -3.0526411 0 1468600 -3.0526411 -3.0526411 3.1498371e-06 4.275279e-06 1.6498657e-06 3.5243666e-06 -3.0526411 0 1468628 -3.0526411 -3.0526411 -8.02488e-10 4.816114e-09 -2.4823401e-08 1.7599823e-08 -3.0526411 0 Loop time of 16.2424 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 = -3.05258576532 -3.05264107504 -3.05264107504 Force two-norm initial, final = 0.016992 6.18086e-10 Force max component initial, final = 0.0154065 1.40672e-10 Final line search alpha, max atom move = 0.5 7.03362e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.878 | 15.878 | 15.878 | 0.0 | 97.76 Neigh | 0.008157 | 0.008157 | 0.008157 | 0.0 | 0.05 Comm | 0.092954 | 0.092954 | 0.092954 | 0.0 | 0.57 Output | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.00 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.01 Other | | 0.2614 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147350 ave 147350 max 147350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147350 Ave neighs/atom = 1270.26 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 : 1468628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468628 -3.0517734 -3.0517734 3.2306137 -1.9355536 2.5383419 9.0890529 -3.0517734 0 1468700 -3.0518092 -3.0518092 0.27536884 0.45154368 0.15806489 0.21649795 -3.0518092 0 1468800 -3.05181 -3.05181 -0.01571469 -0.065701493 -0.0052477595 0.023805184 -3.05181 0 1468900 -3.05181 -3.05181 0.00039392963 0.024887127 0.00053363473 -0.024238972 -3.05181 0 1469000 -3.0518101 -3.0518101 0.0066157162 -0.0017899907 0.027134871 -0.0054977313 -3.0518101 0 1469100 -3.0518101 -3.0518101 8.744254e-05 3.5918698e-05 7.4284437e-05 0.00015212449 -3.0518101 0 1469200 -3.0518101 -3.0518101 -9.4950414e-05 -0.000296943 -9.0696476e-05 0.00010278824 -3.0518101 0 1469300 -3.0518101 -3.0518101 -7.8103201e-07 -5.9567012e-07 -7.6152142e-07 -9.8590449e-07 -3.0518101 0 1469400 -3.0518101 -3.0518101 -3.9918218e-08 -9.2328542e-08 -1.0568173e-07 7.8255622e-08 -3.0518101 0 1469454 -3.0518101 -3.0518101 1.1134929e-07 1.9088714e-07 2.6274652e-07 -1.1958581e-07 -3.0518101 0 Loop time of 12.6468 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05177344382 -3.05181006233 -3.05181006233 Force two-norm initial, final = 0.0136391 4.76785e-10 Force max component initial, final = 0.0124461 3.59852e-10 Final line search alpha, max atom move = 1 3.59852e-10 Iterations, force evaluations = 826 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.361 | 12.361 | 12.361 | 0.0 | 97.74 Neigh | 0.0080857 | 0.0080857 | 0.0080857 | 0.0 | 0.06 Comm | 0.072793 | 0.072793 | 0.072793 | 0.0 | 0.58 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.01 Other | | 0.2037 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147502 ave 147502 max 147502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147502 Ave neighs/atom = 1271.57 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 : 1469454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469454 -3.0511964 -3.0511964 2.3094817 -1.3133223 1.7388741 6.5028932 -3.0511964 0 1469500 -3.0512151 -3.0512151 0.0058911817 0.25227595 0.091203629 -0.32580604 -3.0512151 0 1469600 -3.0512157 -3.0512157 -0.10714601 -0.11703117 -0.11499387 -0.08941298 -3.0512157 0 1469700 -3.0512158 -3.0512158 0.00019842831 0.00031829922 -0.00068471034 0.00096169604 -3.0512158 0 1469800 -3.0512158 -3.0512158 9.711388e-05 0.00010137107 0.00017272062 1.724995e-05 -3.0512158 0 1469900 -3.0512158 -3.0512158 -2.4494273e-06 4.7132259e-05 -1.1589357e-06 -5.3321605e-05 -3.0512158 0 1470000 -3.0512158 -3.0512158 -6.6231052e-09 -3.417552e-08 1.1674458e-08 2.6317463e-09 -3.0512158 0 1470100 -3.0512158 -3.0512158 9.9268897e-10 1.2167417e-09 5.6906274e-11 1.7044189e-09 -3.0512158 0 1470173 -3.0512158 -3.0512158 7.5882162e-12 1.1519036e-11 -1.6408829e-11 2.7654441e-11 -3.0512158 0 Loop time of 11.0114 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 = quadratic factors are zero Energy initial, next-to-last, final = -3.05119637403 -3.05121577063 -3.05121577063 Force two-norm initial, final = 0.00972063 5.47289e-14 Force max component initial, final = 0.0089065 3.78755e-14 Final line search alpha, max atom move = 1 3.78755e-14 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.766 | 10.766 | 10.766 | 0.0 | 97.77 Neigh | 0.0039577 | 0.0039577 | 0.0039577 | 0.0 | 0.04 Comm | 0.062975 | 0.062975 | 0.062975 | 0.0 | 0.57 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.01 Other | | 0.1772 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147454 ave 147454 max 147454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147454 Ave neighs/atom = 1271.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470173 -3.0508695 -3.0508695 1.320964 -0.71819927 0.97408103 3.7070103 -3.0508695 0 1470200 -3.0508758 -3.0508758 -0.10423175 0.26242798 -0.46360613 -0.11151711 -3.0508758 0 1470300 -3.0508765 -3.0508765 0.11275888 0.17095368 0.045835495 0.12148747 -3.0508765 0 1470400 -3.0508766 -3.0508766 0.058752926 0.096903139 0.013381565 0.065974072 -3.0508766 0 1470500 -3.0508766 -3.0508766 0.023317077 0.042653371 0.011439013 0.015858847 -3.0508766 0 1470600 -3.0508766 -3.0508766 0.00041459087 0.0011767431 0.0011615676 -0.0010945381 -3.0508766 0 1470685 -3.0508766 -3.0508766 -0.00024707635 -3.8526967e-05 8.6087862e-06 -0.00071131086 -3.0508766 0 Loop time of 7.82856 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 = energy tolerance Energy initial, next-to-last, final = -3.05086945988 -3.05087658349 -3.05087658349 Force two-norm initial, final = 0.00554932 9.85322e-07 Force max component initial, final = 0.00507795 9.74362e-07 Final line search alpha, max atom move = 1 9.74362e-07 Iterations, force evaluations = 512 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6573 | 7.6573 | 7.6573 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044632 | 0.044632 | 0.044632 | 0.0 | 0.57 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.01 Other | | 0.126 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147522 ave 147522 max 147522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147522 Ave neighs/atom = 1271.74 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 : 1470685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470685 -3.0507986 -3.0507986 0.3033289 -0.15627892 0.22747501 0.83879061 -3.0507986 0 1470700 -3.0507999 -3.0507999 -0.0012111618 -0.0075361277 0.019552748 -0.015650106 -3.0507999 0 1470800 -3.0508001 -3.0508001 -0.030483871 -0.028378219 -0.035609925 -0.027463468 -3.0508001 0 1470900 -3.0508001 -3.0508001 0.013190221 -0.0082714201 0.036458797 0.011383285 -3.0508001 0 1471000 -3.0508001 -3.0508001 0.0019962682 -0.0051145648 0.0088681475 0.0022352219 -3.0508001 0 1471100 -3.0508001 -3.0508001 0.00016216269 0.0011812832 -2.6316988e-05 -0.00066847819 -3.0508001 0 1471127 -3.0508001 -3.0508001 -0.000185175 -0.00034670148 0.00050722336 -0.00071604688 -3.0508001 0 Loop time of 6.77532 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 = -3.05079864421 -3.05080009792 -3.05080009792 Force two-norm initial, final = 0.00138532 1.30575e-06 Force max component initial, final = 0.00114909 9.80939e-07 Final line search alpha, max atom move = 1 9.80939e-07 Iterations, force evaluations = 442 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6271 | 6.6271 | 6.6271 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038586 | 0.038586 | 0.038586 | 0.0 | 0.57 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.01 Other | | 0.109 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147522 ave 147522 max 147522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147522 Ave neighs/atom = 1271.74 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 : 1471127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471127 -3.0509849 -3.0509849 -0.68645137 0.40414829 -0.49807168 -1.9654307 -3.0509849 0 1471200 -3.0509878 -3.0509878 0.012316345 -0.0084455701 0.031282115 0.014112489 -3.0509878 0 1471300 -3.0509878 -3.0509878 0.0078095803 0.013381878 0.018201909 -0.0081550463 -3.0509878 0 1471400 -3.0509878 -3.0509878 0.00016708277 0.00047319553 9.9956197e-05 -7.1903417e-05 -3.0509878 0 1471500 -3.0509878 -3.0509878 -0.00020445645 -0.00015583057 -0.00021006568 -0.00024747311 -3.0509878 0 1471507 -3.0509878 -3.0509878 2.7698441e-07 -2.2096013e-05 5.3138979e-05 -3.0212013e-05 -3.0509878 0 Loop time of 5.81706 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05098492567 -3.0509878233 -3.0509878233 Force two-norm initial, final = 0.00298216 1.08369e-07 Force max component initial, final = 0.00269257 7.27956e-08 Final line search alpha, max atom move = 0.5 3.63978e-08 Iterations, force evaluations = 380 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6906 | 5.6906 | 5.6906 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0332 | 0.0332 | 0.0332 | 0.0 | 0.57 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.01 Other | | 0.09276 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147518 ave 147518 max 147518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147518 Ave neighs/atom = 1271.71 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 : 1471507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471507 -3.051425 -3.051425 -1.6385609 0.94482985 -1.2066172 -4.6538955 -3.051425 0 1471600 -3.0514359 -3.0514359 0.0028135108 0.043475167 0.044953793 -0.079988429 -3.0514359 0 1471700 -3.0514361 -3.0514361 0.00080355161 -0.0070317493 -0.013028712 0.022471116 -3.0514361 0 1471800 -3.0514361 -3.0514361 -0.00036798509 0.0042786606 -6.4323646e-06 -0.0053761835 -3.0514361 0 1471900 -3.0514361 -3.0514361 -1.8446135e-05 0.00092960703 -4.5281916e-06 -0.00098041724 -3.0514361 0 1472000 -3.0514361 -3.0514361 -1.5483295e-07 -1.0003955e-05 6.2355932e-06 3.3038628e-06 -3.0514361 0 1472100 -3.0514361 -3.0514361 6.2114539e-07 1.0454768e-06 7.9801845e-07 1.9940942e-08 -3.0514361 0 1472200 -3.0514361 -3.0514361 -1.663764e-09 -1.2577225e-09 -1.9277263e-09 -1.8058432e-09 -3.0514361 0 1472275 -3.0514361 -3.0514361 2.4286432e-09 2.8400531e-09 2.5867161e-09 1.8591605e-09 -3.0514361 0 Loop time of 11.7891 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05142497818 -3.05143607154 -3.05143607154 Force two-norm initial, final = 0.0069536 6.14756e-12 Force max component initial, final = 0.00637538 3.89007e-12 Final line search alpha, max atom move = 1 3.89007e-12 Iterations, force evaluations = 768 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.531 | 11.531 | 11.531 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067262 | 0.067262 | 0.067262 | 0.0 | 0.57 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.01 Other | | 0.1901 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147506 ave 147506 max 147506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147506 Ave neighs/atom = 1271.6 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 : 1472275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472275 -3.0521085 -3.0521085 -2.5131956 1.4677443 -1.8978249 -7.1095061 -3.0521085 0 1472300 -3.0521303 -3.0521303 0.32002846 0.23768574 0.067438965 0.65496067 -3.0521303 0 1472400 -3.0521329 -3.0521329 0.18189153 0.20729316 0.040998312 0.29738312 -3.0521329 0 1472500 -3.0521333 -3.0521333 0.014193095 -0.056520599 0.016257736 0.082842149 -3.0521333 0 1472600 -3.0521333 -3.0521333 -0.010688603 -0.058472894 0.0023471481 0.024059936 -3.0521333 0 1472700 -3.0521333 -3.0521333 0.029150844 0.015673972 0.0076703091 0.064108252 -3.0521333 0 1472800 -3.0521333 -3.0521333 -0.0017109934 -0.00081626818 -0.0018687103 -0.0024480018 -3.0521333 0 1472900 -3.0521333 -3.0521333 0.0002368655 0.00027791991 0.00019686695 0.00023580964 -3.0521333 0 1472981 -3.0521333 -3.0521333 8.0990407e-09 -2.9454971e-07 2.5019092e-07 6.8655903e-08 -3.0521333 0 Loop time of 10.8429 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 = -3.05210845335 -3.05213334506 -3.05213334506 Force two-norm initial, final = 0.010628 1.06738e-08 Force max component initial, final = 0.00973826 2.56287e-09 Final line search alpha, max atom move = 0.5 1.28143e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.602 | 10.602 | 10.602 | 0.0 | 97.78 Neigh | 0.0041039 | 0.0041039 | 0.0041039 | 0.0 | 0.04 Comm | 0.061763 | 0.061763 | 0.061763 | 0.0 | 0.57 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.01 Other | | 0.1742 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147570 ave 147570 max 147570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147570 Ave neighs/atom = 1272.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472981 -3.0530128 -3.0530128 -3.2616543 2.0212195 -2.5837732 -9.2224094 -3.0530128 0 1473000 -3.0530478 -3.0530478 -0.10934424 -0.10865777 0.48455369 -0.70392863 -3.0530478 0 1473100 -3.0530535 -3.0530535 -0.036276687 -0.5074162 0.041119507 0.35746664 -3.0530535 0 1473200 -3.0530545 -3.0530545 -0.005579885 0.014640916 0.14277364 -0.17415422 -3.0530545 0 1473300 -3.0530546 -3.0530546 0.0038958612 -0.019368549 -0.015176079 0.046232212 -3.0530546 0 1473400 -3.0530546 -3.0530546 -0.022616117 -0.040098568 -0.057523249 0.029773465 -3.0530546 0 1473500 -3.0530546 -3.0530546 -0.019982281 -0.0030473241 -0.012914319 -0.0439852 -3.0530546 0 1473600 -3.0530546 -3.0530546 0.0031881372 0.0044517582 0.0058592046 -0.00074655112 -3.0530546 0 1473685 -3.0530546 -3.0530546 -1.6763771e-05 1.5577107e-05 -3.0713887e-06 -6.2797031e-05 -3.0530546 0 Loop time of 10.7993 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 = -3.0530127613 -3.05305463984 -3.05305463984 Force two-norm initial, final = 0.0138533 1.28386e-07 Force max component initial, final = 0.0126303 8.60044e-08 Final line search alpha, max atom move = 0.5 4.30022e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.559 | 10.559 | 10.559 | 0.0 | 97.78 Neigh | 0.0040538 | 0.0040538 | 0.0040538 | 0.0 | 0.04 Comm | 0.062239 | 0.062239 | 0.062239 | 0.0 | 0.58 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.01 Other | | 0.1728 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147574 ave 147574 max 147574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147574 Ave neighs/atom = 1272.19 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 : 1473685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473685 -3.0540924 -3.0540924 -3.8385248 2.5448203 -3.2411044 -10.81929 -3.0540924 0 1473700 -3.0541398 -3.0541398 0.1283466 -0.34994886 1.0987767 -0.36378806 -3.0541398 0 1473800 -3.0541485 -3.0541485 -0.041447023 -0.16421362 0.40732514 -0.36745259 -3.0541485 0 1473900 -3.0541502 -3.0541502 -0.002093442 0.13742125 -0.12420474 -0.019496832 -3.0541502 0 1474000 -3.0541503 -3.0541503 0.035293136 0.077010869 0.009791115 0.019077424 -3.0541503 0 1474100 -3.0541503 -3.0541503 0.028722613 0.015506176 0.0057914685 0.064870194 -3.0541503 0 1474200 -3.0541503 -3.0541503 -0.0022735968 0.026479527 0.0027168866 -0.036017204 -3.0541503 0 1474300 -3.0541503 -3.0541503 -0.00075821909 -0.000948459 -0.0018787124 0.00055251416 -3.0541503 0 1474391 -3.0541503 -3.0541503 -3.9349305e-08 4.1259868e-07 -7.7715505e-07 2.4650845e-07 -3.0541503 0 Loop time of 10.8366 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 = -3.05409241505 -3.05415033074 -3.05415033074 Force two-norm initial, final = 0.0163714 8.07982e-08 Force max component initial, final = 0.014814 1.81573e-08 Final line search alpha, max atom move = 0.5 9.07863e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.596 | 10.596 | 10.596 | 0.0 | 97.78 Neigh | 0.0040028 | 0.0040028 | 0.0040028 | 0.0 | 0.04 Comm | 0.061984 | 0.061984 | 0.061984 | 0.0 | 0.57 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.01 Other | | 0.1738 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147622 ave 147622 max 147622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147622 Ave neighs/atom = 1272.6 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474391 -3.0552635 -3.0552635 -4.0717308 3.103794 -3.840433 -11.478553 -3.0552635 0 1474400 -3.0553091 -3.0553091 -1.6431183 -0.81528775 -0.68631868 -3.4277484 -3.0553091 0 1474500 -3.0553284 -3.0553284 -0.46071125 -0.90236128 0.067157204 -0.54692966 -3.0553284 0 1474600 -3.0553297 -3.0553297 0.063124505 0.11840978 0.067298246 0.003665493 -3.0553297 0 1474700 -3.0553298 -3.0553298 0.011874187 0.018681428 -0.010469304 0.027410438 -3.0553298 0 1474800 -3.0553298 -3.0553298 -0.025302376 -0.03288692 -0.015709706 -0.027310503 -3.0553298 0 1474900 -3.0553298 -3.0553298 0.004716463 0.0033753516 0.0059167832 0.0048572544 -3.0553298 0 1475000 -3.0553298 -3.0553298 -0.00040033736 -0.00019624769 -0.00061705253 -0.00038771186 -3.0553298 0 1475097 -3.0553298 -3.0553298 -1.2344852e-07 -1.1953618e-06 -5.9317844e-07 1.4181947e-06 -3.0553298 0 Loop time of 10.8445 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 = -3.05526353955 -3.05532981924 -3.05532981924 Force two-norm initial, final = 0.0176534 3.44293e-08 Force max component initial, final = 0.0157127 7.00651e-09 Final line search alpha, max atom move = 0.5 3.50325e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.599 | 10.599 | 10.599 | 0.0 | 97.74 Neigh | 0.0082111 | 0.0082111 | 0.0082111 | 0.0 | 0.08 Comm | 0.06236 | 0.06236 | 0.06236 | 0.0 | 0.58 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.01 Other | | 0.1739 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147442 ave 147442 max 147442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147442 Ave neighs/atom = 1271.05 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 : 1475097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475097 -3.0563837 -3.0563837 -3.8047764 3.67084 -4.3291935 -10.755976 -3.0563837 0 1475100 -3.0563904 -3.0563904 2.1058246 -5.3163984 6.4610632 5.1728091 -3.0563904 0 1475200 -3.056442 -3.056442 0.12385836 0.76781562 -0.42716698 0.030926456 -3.056442 0 1475300 -3.0564432 -3.0564432 0.055576611 -0.083870071 0.050314158 0.20028575 -3.0564432 0 1475400 -3.0564433 -3.0564433 0.020771061 0.055891526 0.053313231 -0.046891573 -3.0564433 0 1475500 -3.0564433 -3.0564433 -0.021859604 -0.023345699 -0.026156095 -0.016077019 -3.0564433 0 1475600 -3.0564433 -3.0564433 0.0035527956 0.0054015051 0.004797612 0.00045926981 -3.0564433 0 1475700 -3.0564433 -3.0564433 -0.00038765585 -0.00096111564 -0.00085307563 0.00065122371 -3.0564433 0 1475800 -3.0564433 -3.0564433 -3.4695199e-05 -3.8123852e-05 -2.3638254e-05 -4.2323492e-05 -3.0564433 0 1475900 -3.0564433 -3.0564433 2.5887405e-06 2.5943362e-06 -6.1133184e-07 5.7832171e-06 -3.0564433 0 1475984 -3.0564433 -3.0564433 -6.3370296e-08 -9.9697929e-08 2.6431841e-07 -3.5473137e-07 -3.0564433 0 Loop time of 13.588 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05638368205 -3.05644334007 -3.05644334007 Force two-norm initial, final = 0.0171506 6.33084e-10 Force max component initial, final = 0.0147196 4.85481e-10 Final line search alpha, max atom move = 1 4.85481e-10 Iterations, force evaluations = 887 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.282 | 13.282 | 13.282 | 0.0 | 97.75 Neigh | 0.008121 | 0.008121 | 0.008121 | 0.0 | 0.06 Comm | 0.077707 | 0.077707 | 0.077707 | 0.0 | 0.57 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.01 Other | | 0.2187 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147310 ave 147310 max 147310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147310 Ave neighs/atom = 1269.91 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 : 1475984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475984 -3.0572377 -3.0572377 -2.8424366 4.1766394 -4.6032351 -8.100714 -3.0572377 0 1476000 -3.0572697 -3.0572697 -0.15459082 -0.17810368 -0.0022673474 -0.28340145 -3.0572697 0 1476100 -3.0572738 -3.0572738 0.054208987 0.24076483 -0.29057265 0.21243478 -3.0572738 0 1476200 -3.0572742 -3.0572742 -0.060030452 -0.04269961 -0.09870753 -0.038684217 -3.0572742 0 1476300 -3.0572743 -3.0572743 -0.00036452491 0.050411219 -0.046483145 -0.0050216485 -3.0572743 0 1476400 -3.0572743 -3.0572743 0.0035033518 0.0089394262 0.010033692 -0.0084630635 -3.0572743 0 1476500 -3.0572743 -3.0572743 0.0090232608 0.018762433 0.015458361 -0.0071510117 -3.0572743 0 1476600 -3.0572743 -3.0572743 0.00083828729 0.0012122391 0.0014061644 -0.00010354161 -3.0572743 0 1476700 -3.0572743 -3.0572743 2.7829658e-05 5.8696403e-05 -7.6110842e-06 3.2403657e-05 -3.0572743 0 1476710 -3.0572743 -3.0572743 3.1650784e-08 2.9653425e-06 -3.3336458e-07 -2.5370256e-06 -3.0572743 0 Loop time of 11.13 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 = -3.05723767567 -3.05727432046 -3.05727432046 Force two-norm initial, final = 0.0143384 3.5216e-08 Force max component initial, final = 0.0110832 7.27302e-09 Final line search alpha, max atom move = 0.5 3.63651e-09 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.878 | 10.878 | 10.878 | 0.0 | 97.73 Neigh | 0.0082128 | 0.0082128 | 0.0082128 | 0.0 | 0.07 Comm | 0.063923 | 0.063923 | 0.063923 | 0.0 | 0.57 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.01 Other | | 0.1791 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 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 : 1476710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476710 -3.0575592 -3.0575592 -0.97757748 4.5619819 -4.5174756 -2.9772387 -3.0575592 0 1476800 -3.0575713 -3.0575713 -0.065115994 -0.05714096 -0.07193722 -0.066269803 -3.0575713 0 1476900 -3.0575716 -3.0575716 -0.041279941 -0.04519905 -0.047291507 -0.031349266 -3.0575716 0 1477000 -3.0575716 -3.0575716 -0.005253169 -0.0085485309 -0.0055877116 -0.0016232644 -3.0575716 0 1477100 -3.0575716 -3.0575716 0.00089851336 0.0011153367 0.0012472357 0.00033296775 -3.0575716 0 1477200 -3.0575716 -3.0575716 0.00030934578 -0.00014141736 0.00021864746 0.00085080724 -3.0575716 0 1477300 -3.0575716 -3.0575716 6.2942448e-06 7.9863727e-06 9.093988e-06 1.8023739e-06 -3.0575716 0 1477400 -3.0575716 -3.0575716 4.3008944e-06 9.1332476e-06 -4.5906578e-06 8.3600935e-06 -3.0575716 0 1477410 -3.0575716 -3.0575716 4.257705e-06 1.0595896e-05 -2.7496548e-06 4.9268739e-06 -3.0575716 0 Loop time of 10.7334 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 = -3.0575592301 -3.05757163833 -3.05757163833 Force two-norm initial, final = 0.00985105 1.66501e-08 Force max component initial, final = 0.00624047 1.44904e-08 Final line search alpha, max atom move = 1 1.44904e-08 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.499 | 10.499 | 10.499 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061336 | 0.061336 | 0.061336 | 0.0 | 0.57 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.01 Other | | 0.1724 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 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 : 1477410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477410 -3.0571169 -3.0571169 1.6745335 4.660021 -4.0478567 4.4114362 -3.0571169 0 1477500 -3.0571367 -3.0571367 -0.071256752 -0.40117246 -0.042027621 0.22942983 -3.0571367 0 1477600 -3.0571372 -3.0571372 -0.066528434 -0.2608006 0.0050253414 0.056189959 -3.0571372 0 1477700 -3.0571372 -3.0571372 -0.0040042575 -0.011686479 -0.00092787375 0.00060157989 -3.0571372 0 1477800 -3.0571372 -3.0571372 -0.0003299759 -0.00058695141 0.00059294815 -0.00099592443 -3.0571372 0 1477900 -3.0571372 -3.0571372 -0.00012701807 -7.2421103e-05 -0.00023764477 -7.0988352e-05 -3.0571372 0 1478000 -3.0571372 -3.0571372 -1.3003728e-05 -1.4340254e-05 -6.6576944e-06 -1.8013237e-05 -3.0571372 0 1478100 -3.0571372 -3.0571372 -1.0209465e-06 -7.233133e-08 -1.8254555e-06 -1.1650526e-06 -3.0571372 0 1478176 -3.0571372 -3.0571372 5.2555955e-09 7.3149113e-09 5.3872786e-09 3.0645965e-09 -3.0571372 0 Loop time of 11.7357 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05711686096 -3.0571371722 -3.0571371722 Force two-norm initial, final = 0.0106808 1.72431e-11 Force max component initial, final = 0.0063742 1.0005e-11 Final line search alpha, max atom move = 0.5 5.00251e-12 Iterations, force evaluations = 766 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.479 | 11.479 | 11.479 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06678 | 0.06678 | 0.06678 | 0.0 | 0.57 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.01 Other | | 0.1885 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478176 -3.0558471 -3.0558471 4.6532332 4.3101585 -3.2080418 12.857583 -3.0558471 0 1478200 -3.0559241 -3.0559241 0.85641788 0.81697528 1.1507769 0.60150147 -3.0559241 0 1478300 -3.0559304 -3.0559304 0.090119804 0.1973274 0.12059688 -0.047564862 -3.0559304 0 1478400 -3.0559306 -3.0559306 -0.019517249 -0.036752233 -0.032053638 0.010254124 -3.0559306 0 1478500 -3.0559306 -3.0559306 -0.0029477439 -0.0013480169 -0.010470117 0.0029749022 -3.0559306 0 1478600 -3.0559306 -3.0559306 -0.00012797605 0.00083714318 0.00025488306 -0.0014759544 -3.0559306 0 1478700 -3.0559306 -3.0559306 -0.00035027017 0.00010109445 -0.00049020261 -0.00066170235 -3.0559306 0 1478704 -3.0559306 -3.0559306 -2.5658548e-05 -1.7823347e-06 3.618802e-05 -0.00011138133 -3.0559306 0 Loop time of 8.08914 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0558471169 -3.05593059873 -3.05593059873 Force two-norm initial, final = 0.0197951 2.1179e-07 Force max component initial, final = 0.0175889 1.52357e-07 Final line search alpha, max atom move = 0.5 7.61784e-08 Iterations, force evaluations = 528 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.904 | 7.904 | 7.904 | 0.0 | 97.71 Neigh | 0.0081615 | 0.0081615 | 0.0081615 | 0.0 | 0.10 Comm | 0.046503 | 0.046503 | 0.046503 | 0.0 | 0.57 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.01 Other | | 0.1297 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 1478704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478704 -3.0539167 -3.0539167 7.2441941 3.4676276 -2.2368922 20.501847 -3.0539167 0 1478800 -3.0540975 -3.0540975 0.18720733 0.014005814 0.14388509 0.40373109 -3.0540975 0 1478900 -3.0540984 -3.0540984 0.079794797 0.17478686 -0.047835851 0.11243339 -3.0540984 0 1479000 -3.0540988 -3.0540988 0.052222378 0.04803618 0.14405936 -0.035428402 -3.0540988 0 1479100 -3.0540989 -3.0540989 0.007644348 -0.022104986 0.020455426 0.024582604 -3.0540989 0 1479200 -3.054099 -3.054099 0.00028972257 0.0010985564 0.00052858059 -0.00075796927 -3.054099 0 1479300 -3.054099 -3.054099 -0.00019175647 -7.4600194e-05 -0.00034964886 -0.00015102035 -3.054099 0 1479400 -3.054099 -3.054099 3.8409228e-05 -4.2703707e-06 5.9213865e-05 6.0284189e-05 -3.054099 0 1479415 -3.054099 -3.054099 1.5347078e-08 -5.7354441e-06 1.2263691e-05 -6.4822058e-06 -3.054099 0 Loop time of 10.9106 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 = -3.05391673524 -3.05409895705 -3.05409895705 Force two-norm initial, final = 0.0297197 2.15851e-08 Force max component initial, final = 0.0280534 1.67889e-08 Final line search alpha, max atom move = 0.5 8.39443e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.66 | 10.66 | 10.66 | 0.0 | 97.71 Neigh | 0.010166 | 0.010166 | 0.010166 | 0.0 | 0.09 Comm | 0.063247 | 0.063247 | 0.063247 | 0.0 | 0.58 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.01 Other | | 0.176 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147066 ave 147066 max 147066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147066 Ave neighs/atom = 1267.81 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 : 1479415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479415 -3.0516306 -3.0516306 8.9295082 2.3376536 -1.3420061 25.792877 -3.0516306 0 1479500 -3.0518971 -3.0518971 -0.057483096 0.047002883 0.0028522196 -0.22230439 -3.0518971 0 1479600 -3.0518985 -3.0518985 -0.058692918 -0.056042355 -0.12639549 0.0063590872 -3.0518985 0 1479700 -3.0518986 -3.0518986 0.063720031 0.080198485 0.060065966 0.050895641 -3.0518986 0 1479800 -3.0518986 -3.0518986 0.0017642508 0.0021033481 0.0022795056 0.00090989884 -3.0518986 0 1479900 -3.0518986 -3.0518986 -0.00074126455 -0.0012242665 -0.00038059191 -0.00061893525 -3.0518986 0 1480000 -3.0518986 -3.0518986 0.000174425 0.00010861908 0.00037314992 4.1505994e-05 -3.0518986 0 1480100 -3.0518986 -3.0518986 -0.0002145571 -0.00016551999 -0.0003671826 -0.00011096869 -3.0518986 0 1480119 -3.0518986 -3.0518986 -6.9911497e-06 -2.4553031e-05 2.3910997e-06 1.1884819e-06 -3.0518986 0 Loop time of 10.7741 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 = -3.05163059747 -3.05189856974 -3.05189856974 Force two-norm initial, final = 0.0368369 5.37605e-08 Force max component initial, final = 0.0353078 3.3631e-08 Final line search alpha, max atom move = 0.5 1.68155e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.528 | 10.528 | 10.528 | 0.0 | 97.71 Neigh | 0.010207 | 0.010207 | 0.010207 | 0.0 | 0.09 Comm | 0.061984 | 0.061984 | 0.061984 | 0.0 | 0.58 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.01 Other | | 0.1732 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147002 ave 147002 max 147002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147002 Ave neighs/atom = 1267.26 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 : 1480119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480119 -3.0492752 -3.0492752 9.5802902 1.2031541 -0.66041066 28.198127 -3.0492752 0 1480200 -3.0495763 -3.0495763 -0.66239038 -0.22199452 -0.59068227 -1.1744943 -3.0495763 0 1480300 -3.0495817 -3.0495817 -0.0093325844 0.097185502 0.4782039 -0.60338715 -3.0495817 0 1480400 -3.0495827 -3.0495827 0.13483242 0.0096627885 0.20461709 0.19021738 -3.0495827 0 1480500 -3.0495828 -3.0495828 -0.013947544 -0.012036011 -0.025194272 -0.0046123481 -3.0495828 0 1480600 -3.0495828 -3.0495828 -0.019653582 -0.029127296 -0.026484862 -0.0033485886 -3.0495828 0 1480700 -3.0495828 -3.0495828 -0.0044157686 -0.0068909112 -0.004410523 -0.0019458714 -3.0495828 0 1480800 -3.0495828 -3.0495828 -0.0060494718 -0.0053500075 -0.0067391409 -0.0060592671 -3.0495828 0 1480900 -3.0495828 -3.0495828 -0.00031594525 0.00038049532 -0.00096250533 -0.00036582574 -3.0495828 0 1481000 -3.0495828 -3.0495828 -4.8342917e-05 -0.00011561269 1.3223528e-07 -2.9548293e-05 -3.0495828 0 1481100 -3.0495828 -3.0495828 -4.153803e-07 -7.0848461e-07 -2.761362e-07 -2.6152011e-07 -3.0495828 0 1481183 -3.0495828 -3.0495828 -2.114628e-09 -1.7261125e-09 -1.0852905e-08 6.2351339e-09 -3.0495828 0 Loop time of 16.255 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 = -3.04927523248 -3.04958276433 -3.04958276433 Force two-norm initial, final = 0.0400836 2.67586e-11 Force max component initial, final = 0.0386203 1.48722e-11 Final line search alpha, max atom move = 0.5 7.43608e-12 Iterations, force evaluations = 1064 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.883 | 15.883 | 15.883 | 0.0 | 97.71 Neigh | 0.016226 | 0.016226 | 0.016226 | 0.0 | 0.10 Comm | 0.093392 | 0.093392 | 0.093392 | 0.0 | 0.57 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.01 Other | | 0.261 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146958 ave 146958 max 146958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146958 Ave neighs/atom = 1266.88 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 : 1481183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481183 -3.0470373 -3.0470373 9.4001719 0.2210579 -0.21890263 28.198361 -3.0470373 0 1481200 -3.0473003 -3.0473003 -2.1057629 1.0190957 -6.4927446 -0.84363987 -3.0473003 0 1481300 -3.0473332 -3.0473332 0.22077565 0.7970271 0.78699444 -0.9216946 -3.0473332 0 1481400 -3.0473374 -3.0473374 0.04369326 -0.12352364 0.13278135 0.12182207 -3.0473374 0 1481500 -3.0473377 -3.0473377 -0.012504257 -0.043240937 -0.080052879 0.085781044 -3.0473377 0 1481600 -3.0473378 -3.0473378 0.015568486 -0.0070254676 -0.015395111 0.069126036 -3.0473378 0 1481700 -3.0473378 -3.0473378 0.0025387631 0.0077058056 -0.0022113316 0.0021218152 -3.0473378 0 1481800 -3.0473378 -3.0473378 0.026595526 0.019894855 0.040113072 0.019778651 -3.0473378 0 1481900 -3.0473378 -3.0473378 -0.00031355894 -0.0029799573 0.0014914142 0.00054786625 -3.0473378 0 1482000 -3.0473378 -3.0473378 -0.00036949997 -0.00039216473 -0.00047533576 -0.00024099943 -3.0473378 0 1482100 -3.0473378 -3.0473378 -0.00020294246 -0.0005077394 0.00020175906 -0.00030284704 -3.0473378 0 1482200 -3.0473378 -3.0473378 -7.4240763e-05 -0.00024399199 7.3967411e-05 -5.2697706e-05 -3.0473378 0 1482240 -3.0473378 -3.0473378 6.7725388e-09 -1.0036413e-06 4.0002349e-06 -2.976276e-06 -3.0473378 0 Loop time of 16.1694 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 = -3.04703725529 -3.04733781168 -3.04733781168 Force two-norm initial, final = 0.0400207 2.48458e-08 Force max component initial, final = 0.0386427 5.87942e-09 Final line search alpha, max atom move = 0.5 2.93971e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.807 | 15.807 | 15.807 | 0.0 | 97.76 Neigh | 0.008106 | 0.008106 | 0.008106 | 0.0 | 0.05 Comm | 0.091791 | 0.091791 | 0.091791 | 0.0 | 0.57 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.01 Other | | 0.2611 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15287 ave 15287 max 15287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146834 ave 146834 max 146834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146834 Ave neighs/atom = 1265.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482240 -3.0450109 -3.0450109 8.7064529 -0.46482098 0.032501862 26.551678 -3.0450109 0 1482300 -3.0452703 -3.0452703 -2.4116938 -2.1471257 -2.1207344 -2.9672212 -3.0452703 0 1482400 -3.0452746 -3.0452746 0.10404733 0.15477938 -0.022697146 0.18005977 -3.0452746 0 1482500 -3.0452747 -3.0452747 -0.041776061 -0.036347794 -0.050382212 -0.038598178 -3.0452747 0 1482600 -3.0452747 -3.0452747 -0.0048150576 -0.0031894942 -0.012446624 0.001190946 -3.0452747 0 1482700 -3.0452747 -3.0452747 -0.0020144599 -0.0027180034 -0.001155722 -0.0021696543 -3.0452747 0 1482800 -3.0452747 -3.0452747 -0.0026589139 -0.0021098857 -0.0013041834 -0.0045626726 -3.0452747 0 1482900 -3.0452747 -3.0452747 -0.0003190837 -0.00043106843 -0.0003046315 -0.00022155116 -3.0452747 0 1483000 -3.0452747 -3.0452747 -9.1701818e-05 7.5102826e-05 -0.00015046619 -0.00019974209 -3.0452747 0 1483100 -3.0452747 -3.0452747 1.636354e-07 -5.0090394e-07 4.6374938e-07 5.2806076e-07 -3.0452747 0 1483143 -3.0452747 -3.0452747 -1.7386092e-06 -1.4814582e-06 -1.4314093e-06 -2.3029602e-06 -3.0452747 0 Loop time of 13.8014 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04501089493 -3.04527474633 -3.04527474633 Force two-norm initial, final = 0.0376715 4.24594e-09 Force max component initial, final = 0.0364073 3.15768e-09 Final line search alpha, max atom move = 1 3.15768e-09 Iterations, force evaluations = 903 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.486 | 13.486 | 13.486 | 0.0 | 97.71 Neigh | 0.012206 | 0.012206 | 0.012206 | 0.0 | 0.09 Comm | 0.079482 | 0.079482 | 0.079482 | 0.0 | 0.58 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.01 Other | | 0.2228 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146686 ave 146686 max 146686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146686 Ave neighs/atom = 1264.53 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 : 1483143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483143 -3.0432336 -3.0432336 7.7431135 -0.89382358 0.17026522 23.952899 -3.0432336 0 1483200 -3.0434431 -3.0434431 -0.56550406 -0.99225024 -0.40753469 -0.29672725 -3.0434431 0 1483300 -3.0434479 -3.0434479 -0.13411708 0.16287974 -0.33676565 -0.22846533 -3.0434479 0 1483400 -3.0434481 -3.0434481 0.063327317 0.17963459 -0.01365985 0.024007215 -3.0434481 0 1483500 -3.0434482 -3.0434482 -0.01833538 -0.015412372 -0.015310678 -0.024283089 -3.0434482 0 1483600 -3.0434482 -3.0434482 0.0093894302 -0.0079971626 0.022227866 0.013937587 -3.0434482 0 1483700 -3.0434482 -3.0434482 -0.00020826559 -0.0012718565 -0.0019980706 0.0026451304 -3.0434482 0 1483790 -3.0434482 -3.0434482 -4.8828224e-05 -7.8795073e-05 -1.5403455e-05 -5.2286144e-05 -3.0434482 0 Loop time of 9.8997 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 = -3.04323361966 -3.04344822113 -3.04344822113 Force two-norm initial, final = 0.0339915 1.36279e-07 Force max component initial, final = 0.0328624 1.08169e-07 Final line search alpha, max atom move = 1 1.08169e-07 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6701 | 9.6701 | 9.6701 | 0.0 | 97.68 Neigh | 0.012156 | 0.012156 | 0.012156 | 0.0 | 0.12 Comm | 0.057124 | 0.057124 | 0.057124 | 0.0 | 0.58 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.01 Other | | 0.1595 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146590 ave 146590 max 146590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146590 Ave neighs/atom = 1263.71 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 : 1483790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483790 -3.0417139 -3.0417139 6.6447587 -1.122453 0.21089914 20.84583 -3.0417139 0 1483800 -3.0418459 -3.0418459 1.053386 1.4861604 0.63341529 1.0405825 -3.0418459 0 1483900 -3.0418751 -3.0418751 0.37121928 0.60904973 -0.027470346 0.53207846 -3.0418751 0 1484000 -3.0418776 -3.0418776 0.21482366 0.2386808 0.13675304 0.26903714 -3.0418776 0 1484100 -3.0418777 -3.0418777 0.023683331 -0.037828928 0.081781886 0.027097033 -3.0418777 0 1484200 -3.0418778 -3.0418778 0.079169676 0.051222374 0.045852028 0.14043463 -3.0418778 0 1484300 -3.0418778 -3.0418778 0.021308738 -0.01978281 0.0076166106 0.076092412 -3.0418778 0 1484400 -3.0418778 -3.0418778 -0.0023890938 -0.01194158 -0.003667663 0.0084419618 -3.0418778 0 1484500 -3.0418778 -3.0418778 0.0020432491 0.0034731911 -0.00028895226 0.0029455086 -3.0418778 0 1484600 -3.0418778 -3.0418778 -0.00077750004 -0.0007582754 -0.0009232951 -0.00065092963 -3.0418778 0 1484700 -3.0418778 -3.0418778 7.1136047e-05 -9.0456977e-06 8.7272793e-05 0.00013518105 -3.0418778 0 1484800 -3.0418778 -3.0418778 -2.6572165e-06 8.1034066e-06 -2.0437249e-07 -1.5870684e-05 -3.0418778 0 1484848 -3.0418778 -3.0418778 3.3511851e-08 4.9438097e-08 2.2482657e-08 2.8614799e-08 -3.0418778 0 Loop time of 16.1591 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 = -3.0417138762 -3.04187779284 -3.04187779284 Force two-norm initial, final = 0.0296 1.02418e-09 Force max component initial, final = 0.0286146 2.64098e-10 Final line search alpha, max atom move = 0.5 1.32049e-10 Iterations, force evaluations = 1058 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.794 | 15.794 | 15.794 | 0.0 | 97.74 Neigh | 0.0102 | 0.0102 | 0.0102 | 0.0 | 0.06 Comm | 0.093286 | 0.093286 | 0.093286 | 0.0 | 0.58 Output | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.00 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.01 Other | | 0.2601 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146590 ave 146590 max 146590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146590 Ave neighs/atom = 1263.71 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 : 1484848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484848 -3.0404461 -3.0404461 5.5503414 -1.1719205 0.21822507 17.60472 -3.0404461 0 1484900 -3.0405585 -3.0405585 -0.027643532 -0.13563865 0.34428138 -0.29157332 -3.0405585 0 1485000 -3.0405642 -3.0405642 -0.065383268 -0.089665347 -0.054830117 -0.051654341 -3.0405642 0 1485100 -3.0405643 -3.0405643 0.085085657 0.065428632 0.11621307 0.073615267 -3.0405643 0 1485200 -3.0405644 -3.0405644 0.001286841 0.00013702788 -5.8964629e-06 0.0037293916 -3.0405644 0 1485300 -3.0405644 -3.0405644 -5.489947e-05 -6.2496949e-05 -6.2074973e-05 -4.0126487e-05 -3.0405644 0 1485400 -3.0405644 -3.0405644 -9.5925823e-07 -1.9074011e-06 2.6566866e-07 -1.2360423e-06 -3.0405644 0 1485500 -3.0405644 -3.0405644 -4.0510966e-07 1.8581805e-07 -1.0780738e-06 -3.2307325e-07 -3.0405644 0 1485551 -3.0405644 -3.0405644 -1.1782682e-08 -1.1882835e-08 -1.1642273e-08 -1.1822937e-08 -3.0405644 0 Loop time of 10.7817 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04044614469 -3.04056435138 -3.04056435138 Force two-norm initial, final = 0.0250125 3.56158e-11 Force max component initial, final = 0.0241768 1.63262e-11 Final line search alpha, max atom move = 0.5 8.16309e-12 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.529 | 10.529 | 10.529 | 0.0 | 97.66 Neigh | 0.016077 | 0.016077 | 0.016077 | 0.0 | 0.15 Comm | 0.062586 | 0.062586 | 0.062586 | 0.0 | 0.58 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.01 Other | | 0.1728 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146586 ave 146586 max 146586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146586 Ave neighs/atom = 1263.67 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 : 1485551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485551 -3.0394204 -3.0394204 4.5017441 -1.070604 0.19782884 14.378008 -3.0394204 0 1485600 -3.0394982 -3.0394982 0.22696418 0.22272888 0.26332151 0.19484214 -3.0394982 0 1485700 -3.0395001 -3.0395001 0.055025496 -0.010484228 0.048788548 0.12677217 -3.0395001 0 1485800 -3.0395002 -3.0395002 -0.00039373139 0.00152653 -0.0037783292 0.001070605 -3.0395002 0 1485900 -3.0395002 -3.0395002 -0.00021922257 -0.00098462583 0.00028347601 4.3482114e-05 -3.0395002 0 1486000 -3.0395002 -3.0395002 1.5437007e-05 -6.5714011e-05 0.00010190632 1.0118717e-05 -3.0395002 0 1486100 -3.0395002 -3.0395002 1.9679771e-06 1.9538116e-05 -1.6257922e-05 2.6237371e-06 -3.0395002 0 1486200 -3.0395002 -3.0395002 1.7102124e-06 2.2034486e-06 -1.2937743e-05 1.5864932e-05 -3.0395002 0 1486258 -3.0395002 -3.0395002 3.2988307e-08 2.4069022e-08 4.3934228e-08 3.096167e-08 -3.0395002 0 Loop time of 10.7636 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 = -3.03942035305 -3.0395001756 -3.0395001756 Force two-norm initial, final = 0.0204356 9.61587e-10 Force max component initial, final = 0.0197535 2.04839e-10 Final line search alpha, max atom move = 0.5 1.0242e-10 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.513 | 10.513 | 10.513 | 0.0 | 97.67 Neigh | 0.014052 | 0.014052 | 0.014052 | 0.0 | 0.13 Comm | 0.062164 | 0.062164 | 0.062164 | 0.0 | 0.58 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.01 Other | | 0.1736 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146456 ave 146456 max 146456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146456 Ave neighs/atom = 1262.55 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486258 -3.0386254 -3.0386254 3.4658871 -0.92133669 0.14984551 11.169153 -3.0386254 0 1486300 -3.0386733 -3.0386733 0.0016652678 0.041976332 -0.055971649 0.01899112 -3.0386733 0 1486400 -3.0386746 -3.0386746 0.052538358 0.042317771 0.078251399 0.037045906 -3.0386746 0 1486500 -3.0386746 -3.0386746 -0.0062186629 -0.0072938875 -0.00060785326 -0.010754248 -3.0386746 0 1486600 -3.0386746 -3.0386746 0.0001807293 -7.018644e-06 3.8692733e-05 0.00051051382 -3.0386746 0 1486614 -3.0386746 -3.0386746 2.1657289e-07 1.9147268e-06 -6.2720903e-07 -6.3779906e-07 -3.0386746 0 Loop time of 5.42677 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.03862536044 -3.03867462459 -3.03867462459 Force two-norm initial, final = 0.0158867 2.67626e-08 Force max component initial, final = 0.0153501 6.86677e-09 Final line search alpha, max atom move = 0.5 3.43338e-09 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2993 | 5.2993 | 5.2993 | 0.0 | 97.65 Neigh | 0.0080609 | 0.0080609 | 0.0080609 | 0.0 | 0.15 Comm | 0.031547 | 0.031547 | 0.031547 | 0.0 | 0.58 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Other | | 0.08741 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146396 ave 146396 max 146396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146396 Ave neighs/atom = 1262.03 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 : 1486614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486614 -3.0380506 -3.0380506 2.4882756 -0.71109042 0.1079036 8.0680136 -3.0380506 0 1486700 -3.0380765 -3.0380765 0.11197536 0.049946199 0.012288476 0.27369139 -3.0380765 0 1486800 -3.0380772 -3.0380772 0.019304714 0.0068016895 0.068287782 -0.017175329 -3.0380772 0 1486900 -3.0380772 -3.0380772 0.037335757 0.11505308 0.041839568 -0.04488538 -3.0380772 0 1487000 -3.0380772 -3.0380772 0.0014448585 0.0015623567 0.001951497 0.00082072165 -3.0380772 0 1487100 -3.0380772 -3.0380772 -5.8040865e-05 -1.2367371e-05 0.00014460634 -0.00030636157 -3.0380772 0 1487200 -3.0380772 -3.0380772 -2.1313435e-06 -4.0460711e-06 -3.2481889e-06 9.0022937e-07 -3.0380772 0 1487300 -3.0380772 -3.0380772 2.3715825e-07 2.1652015e-07 -6.985115e-08 5.6480575e-07 -3.0380772 0 1487400 -3.0380772 -3.0380772 -3.7394643e-08 -1.64945e-07 -6.7568516e-08 1.2032958e-07 -3.0380772 0 1487500 -3.0380772 -3.0380772 -3.9699567e-08 -5.6121513e-08 -8.2572784e-08 1.9595597e-08 -3.0380772 0 1487600 -3.0380772 -3.0380772 -2.545403e-09 -3.4201807e-09 -2.8069045e-09 -1.4091239e-09 -3.0380772 0 1487669 -3.0380772 -3.0380772 -4.9866451e-11 -1.1213261e-10 -1.0289615e-10 6.5429407e-11 -3.0380772 0 Loop time of 16.0567 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 = -3.03805060568 -3.0380772043 -3.0380772043 Force two-norm initial, final = 0.0114867 3.41039e-13 Force max component initial, final = 0.0110911 1.54181e-13 Final line search alpha, max atom move = 0.5 7.70904e-14 Iterations, force evaluations = 1055 2101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.695 | 15.695 | 15.695 | 0.0 | 97.75 Neigh | 0.0080819 | 0.0080819 | 0.0080819 | 0.0 | 0.05 Comm | 0.092623 | 0.092623 | 0.092623 | 0.0 | 0.58 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.01 Other | | 0.2593 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146369 ave 146369 max 146369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146369 Ave neighs/atom = 1261.8 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 : 1487669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487669 -3.037688 -3.037688 1.5678551 -0.45553681 0.072589226 5.086513 -3.037688 0 1487700 -3.0376983 -3.0376983 0.055377949 0.013422827 0.28312244 -0.13041142 -3.0376983 0 1487800 -3.0376992 -3.0376992 0.0023275202 0.029808928 -0.038451728 0.015625361 -3.0376992 0 1487900 -3.0376993 -3.0376993 -0.0084714807 0.018653385 -0.0092684953 -0.034799332 -3.0376993 0 1488000 -3.0376993 -3.0376993 0.004457511 0.0011738571 0.0089915312 0.0032071445 -3.0376993 0 1488037 -3.0376993 -3.0376993 8.5271798e-07 -3.2291771e-05 -4.5243373e-05 8.0093299e-05 -3.0376993 0 Loop time of 5.57546 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 = -3.0376879546 -3.03769928276 -3.03769928276 Force two-norm initial, final = 0.00725437 2.18702e-07 Force max component initial, final = 0.00699377 1.10126e-07 Final line search alpha, max atom move = 0.5 5.50629e-08 Iterations, force evaluations = 368 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4529 | 5.4529 | 5.4529 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031996 | 0.031996 | 0.031996 | 0.0 | 0.57 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Other | | 0.09008 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146321 ave 146321 max 146321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146321 Ave neighs/atom = 1261.39 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 : 1488037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488037 -3.037532 -3.037532 0.6683302 -0.20439837 0.015362392 2.1940266 -3.037532 0 1488100 -3.0375349 -3.0375349 0.043968905 0.051157883 0.035431315 0.045317518 -3.0375349 0 1488200 -3.037535 -3.037535 0.044561163 0.035197138 0.021670643 0.076815709 -3.037535 0 1488300 -3.037535 -3.037535 0.00046393347 0.0005316836 0.00030740585 0.00055271096 -3.037535 0 1488307 -3.037535 -3.037535 0.00037437415 0.00032788344 0.00054266971 0.00025256932 -3.037535 0 Loop time of 4.10628 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 = -3.03753201201 -3.03753497668 -3.03753497668 Force two-norm initial, final = 0.00316752 1.08357e-06 Force max component initial, final = 0.00301709 7.46283e-07 Final line search alpha, max atom move = 1 7.46283e-07 Iterations, force evaluations = 270 539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0161 | 4.0161 | 4.0161 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02339 | 0.02339 | 0.02339 | 0.0 | 0.57 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Other | | 0.0664 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146306 ave 146306 max 146306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146306 Ave neighs/atom = 1261.26 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 : 1488307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488307 -3.0375809 -3.0375809 -0.18911166 0.059577597 -0.019851538 -0.60706104 -3.0375809 0 1488400 -3.037582 -3.037582 -0.053624448 -0.0073510689 -0.11470787 -0.038814406 -3.037582 0 1488500 -3.037582 -3.037582 0.012198369 -0.026014357 0.051168387 0.011441076 -3.037582 0 1488600 -3.037582 -3.037582 0.00064852435 0.0026399815 0.00028924046 -0.00098364895 -3.037582 0 1488700 -3.037582 -3.037582 5.0450675e-05 0.00028296295 0.00031595746 -0.00044756838 -3.037582 0 1488800 -3.037582 -3.037582 9.0306437e-06 5.6065304e-06 -7.445465e-06 2.8930866e-05 -3.037582 0 1488900 -3.037582 -3.037582 2.3627778e-07 5.4172356e-08 5.1056776e-07 1.4409322e-07 -3.037582 0 1489000 -3.037582 -3.037582 2.1115087e-08 2.4853265e-07 -7.2280023e-08 -1.1290736e-07 -3.037582 0 1489100 -3.037582 -3.037582 3.7793176e-09 -4.1271254e-10 1.3019686e-09 1.0448697e-08 -3.037582 0 1489200 -3.037582 -3.037582 -6.4559674e-10 -1.5688677e-09 -1.755985e-09 1.3880624e-09 -3.037582 0 1489244 -3.037582 -3.037582 -1.1319568e-09 -1.0153758e-09 -1.2232419e-09 -1.1572527e-09 -3.037582 0 Loop time of 14.2913 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03758085658 -3.03758201586 -3.03758201586 Force two-norm initial, final = 0.00101183 2.70869e-12 Force max component initial, final = 0.000834838 1.68219e-12 Final line search alpha, max atom move = 1 1.68219e-12 Iterations, force evaluations = 937 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.976 | 13.976 | 13.976 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081892 | 0.081892 | 0.081892 | 0.0 | 0.57 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.01 Other | | 0.2319 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146333 ave 146333 max 146333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146333 Ave neighs/atom = 1261.49 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 : 1489244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489244 -3.0378351 -3.0378351 -1.0234447 0.31490244 -0.056822587 -3.3284139 -3.0378351 0 1489300 -3.0378407 -3.0378407 0.021116825 0.02433183 0.027735803 0.011282842 -3.0378407 0 1489400 -3.0378408 -3.0378408 -0.0056409568 -0.009316627 -0.0035592518 -0.0040469916 -3.0378408 0 1489500 -3.0378408 -3.0378408 3.5964207e-05 -0.00077274109 0.00071718559 0.00016344812 -3.0378408 0 1489600 -3.0378408 -3.0378408 -6.8232232e-06 9.8314128e-06 -1.6623784e-05 -1.3677298e-05 -3.0378408 0 1489700 -3.0378408 -3.0378408 -1.0105785e-05 -1.1496571e-05 -1.1076598e-05 -7.744185e-06 -3.0378408 0 1489800 -3.0378408 -3.0378408 -1.7314195e-06 -7.8509372e-06 -6.7155794e-07 3.3282366e-06 -3.0378408 0 1489900 -3.0378408 -3.0378408 2.0343999e-06 -9.5932067e-07 2.5265063e-06 4.5360141e-06 -3.0378408 0 1489950 -3.0378408 -3.0378408 6.7676815e-10 5.8167809e-09 1.1599364e-09 -4.9464128e-09 -3.0378408 0 Loop time of 10.7386 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 = -3.0378350752 -3.03784075045 -3.03784075045 Force two-norm initial, final = 0.00476263 8.69946e-10 Force max component initial, final = 0.0045772 1.84863e-10 Final line search alpha, max atom move = 0.5 9.24316e-11 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.502 | 10.502 | 10.502 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06165 | 0.06165 | 0.06165 | 0.0 | 0.57 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.01 Other | | 0.1739 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146345 ave 146345 max 146345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146345 Ave neighs/atom = 1261.59 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 : 1489950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489950 -3.0382988 -3.0382988 -1.8487382 0.54298024 -0.093139817 -5.996055 -3.0382988 0 1490000 -3.0383141 -3.0383141 0.086210653 -0.0097676795 0.034334222 0.23406542 -3.0383141 0 1490100 -3.0383152 -3.0383152 -0.067302241 -0.14555012 -0.15171637 0.095359771 -3.0383152 0 1490200 -3.0383152 -3.0383152 -0.030940558 -0.023013414 -0.018207075 -0.051601185 -3.0383152 0 1490300 -3.0383152 -3.0383152 -0.00052071823 0.0014404114 0.0016421138 -0.0046446799 -3.0383152 0 1490400 -3.0383152 -3.0383152 5.0065765e-06 -2.1910919e-05 9.2104627e-06 2.7720186e-05 -3.0383152 0 1490431 -3.0383152 -3.0383152 6.4101086e-05 7.7685883e-05 5.5307455e-05 5.9309922e-05 -3.0383152 0 Loop time of 7.34142 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 = -3.03829878637 -3.03831523542 -3.03831523542 Force two-norm initial, final = 0.00854156 1.64366e-07 Force max component initial, final = 0.00824501 1.06806e-07 Final line search alpha, max atom move = 1 1.06806e-07 Iterations, force evaluations = 481 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1762 | 7.1762 | 7.1762 | 0.0 | 97.75 Neigh | 0.0039549 | 0.0039549 | 0.0039549 | 0.0 | 0.05 Comm | 0.042076 | 0.042076 | 0.042076 | 0.0 | 0.57 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.01 Other | | 0.1186 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146524 ave 146524 max 146524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146524 Ave neighs/atom = 1263.14 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 : 1490431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490431 -3.0389791 -3.0389791 -2.6740814 0.73110822 -0.1411935 -8.612159 -3.0389791 0 1490500 -3.0390125 -3.0390125 -0.26522439 -0.41869135 0.062064149 -0.43904596 -3.0390125 0 1490600 -3.0390126 -3.0390126 -0.021569744 -0.057881986 -0.0068672398 3.9993188e-05 -3.0390126 0 1490700 -3.0390126 -3.0390126 0.00017104032 0.00021681305 0.00023339402 6.2913885e-05 -3.0390126 0 1490787 -3.0390126 -3.0390126 -3.5511438e-08 3.0335214e-07 -3.5338067e-07 -5.6505784e-08 -3.0390126 0 Loop time of 5.42263 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.03897905134 -3.03901260162 -3.03901260162 Force two-norm initial, final = 0.0122525 1.86576e-08 Force max component initial, final = 0.0118405 3.72756e-09 Final line search alpha, max atom move = 0.5 1.86378e-09 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.299 | 5.299 | 5.299 | 0.0 | 97.72 Neigh | 0.0039718 | 0.0039718 | 0.0039718 | 0.0 | 0.07 Comm | 0.031426 | 0.031426 | 0.031426 | 0.0 | 0.58 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Other | | 0.08776 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146644 ave 146644 max 146644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146644 Ave neighs/atom = 1264.17 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490787 -3.0398854 -3.0398854 -3.4998605 0.87131638 -0.17652344 -11.194374 -3.0398854 0 1490800 -3.0399337 -3.0399337 -2.7464298 -2.5547323 0.38747549 -6.0720325 -3.0399337 0 1490900 -3.0399419 -3.0399419 -0.11079768 0.33510918 -0.20887569 -0.45862652 -3.0399419 0 1491000 -3.0399425 -3.0399425 -0.071641456 -0.066797848 -0.1578212 0.0096946791 -3.0399425 0 1491100 -3.0399425 -3.0399425 0.044381294 0.019742463 0.053262153 0.060139265 -3.0399425 0 1491200 -3.0399425 -3.0399425 0.016244208 0.019246441 0.013248111 0.016238073 -3.0399425 0 1491300 -3.0399425 -3.0399425 -0.0027953816 -0.0032546158 -0.0013696786 -0.0037618503 -3.0399425 0 1491400 -3.0399425 -3.0399425 9.4120661e-05 6.229506e-05 7.0280505e-05 0.00014978642 -3.0399425 0 1491493 -3.0399425 -3.0399425 -1.9949108e-10 -2.0021305e-07 7.8454813e-08 1.2115976e-07 -3.0399425 0 Loop time of 10.7895 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 = -3.03988542934 -3.03994252067 -3.03994252067 Force two-norm initial, final = 0.0159126 1.29562e-08 Force max component initial, final = 0.0153872 2.7992e-09 Final line search alpha, max atom move = 0.5 1.3996e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.548 | 10.548 | 10.548 | 0.0 | 97.76 Neigh | 0.0041242 | 0.0041242 | 0.0041242 | 0.0 | 0.04 Comm | 0.061819 | 0.061819 | 0.061819 | 0.0 | 0.57 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.01 Other | | 0.1743 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146660 ave 146660 max 146660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146660 Ave neighs/atom = 1264.31 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491493 -3.0410289 -3.0410289 -4.3084656 0.95293724 -0.18748985 -13.690844 -3.0410289 0 1491500 -3.0410877 -3.0410877 2.0582559 4.3008551 0.70259472 1.1713179 -3.0410877 0 1491600 -3.0411156 -3.0411156 -0.00047892113 -0.1268225 0.10415703 0.021228704 -3.0411156 0 1491700 -3.0411158 -3.0411158 -0.059982204 -0.011967644 -0.052146842 -0.11583213 -3.0411158 0 1491800 -3.0411158 -3.0411158 0.029289846 0.054637561 0.010994203 0.022237773 -3.0411158 0 1491900 -3.0411158 -3.0411158 0.023056015 0.071704285 0.035138632 -0.03767487 -3.0411158 0 1492000 -3.0411158 -3.0411158 0.0025970487 0.006055035 0.00030686935 0.0014292418 -3.0411158 0 1492077 -3.0411158 -3.0411158 -0.00022619425 -0.00036042983 -7.7331034e-05 -0.00024082188 -3.0411158 0 Loop time of 8.90913 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 = -3.04102892455 -3.04111582801 -3.04111582801 Force two-norm initial, final = 0.0194507 6.07712e-07 Force max component initial, final = 0.0188131 4.95079e-07 Final line search alpha, max atom move = 1 4.95079e-07 Iterations, force evaluations = 584 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7101 | 8.7101 | 8.7101 | 0.0 | 97.77 Neigh | 0.0040739 | 0.0040739 | 0.0040739 | 0.0 | 0.05 Comm | 0.051201 | 0.051201 | 0.051201 | 0.0 | 0.57 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.01 Other | | 0.143 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146778 ave 146778 max 146778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146778 Ave neighs/atom = 1265.33 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 : 1492077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492077 -3.0424194 -3.0424194 -5.1359336 0.94259779 -0.20334449 -16.147054 -3.0424194 0 1492100 -3.0425313 -3.0425313 -0.25860051 -1.3222971 -0.82390644 1.370402 -3.0425313 0 1492200 -3.0425408 -3.0425408 -0.45166292 -0.19505386 -0.30741101 -0.8525239 -3.0425408 0 1492300 -3.0425422 -3.0425422 0.058061125 0.074091699 0.099623868 0.00046780956 -3.0425422 0 1492400 -3.0425422 -3.0425422 0.005360392 -0.0058852635 -0.018866564 0.040833004 -3.0425422 0 1492500 -3.0425423 -3.0425423 -0.063541911 -0.054111981 -0.014594052 -0.1219197 -3.0425423 0 1492600 -3.0425423 -3.0425423 -0.0022427448 -0.0014740134 -0.0026927697 -0.0025614512 -3.0425423 0 1492700 -3.0425423 -3.0425423 -0.0010206448 0.00017740915 -0.0019838876 -0.0012554561 -3.0425423 0 1492781 -3.0425423 -3.0425423 -1.5518296e-06 6.3666766e-06 -1.1002299e-05 -1.9866422e-08 -3.0425423 0 Loop time of 10.7782 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 = -3.0424194299 -3.04254228856 -3.04254228856 Force two-norm initial, final = 0.0229239 2.31653e-08 Force max component initial, final = 0.0221801 1.51073e-08 Final line search alpha, max atom move = 0.5 7.55366e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.538 | 10.538 | 10.538 | 0.0 | 97.77 Neigh | 0.0040741 | 0.0040741 | 0.0040741 | 0.0 | 0.04 Comm | 0.061756 | 0.061756 | 0.061756 | 0.0 | 0.57 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.01 Other | | 0.1736 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146842 ave 146842 max 146842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146842 Ave neighs/atom = 1265.88 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492781 -3.0440633 -3.0440633 -5.930236 0.8174945 -0.18055202 -18.42765 -3.0440633 0 1492800 -3.0442097 -3.0442097 -0.63623728 -0.56280835 -0.65483522 -0.69106827 -3.0442097 0 1492900 -3.0442255 -3.0442255 -0.082902719 -0.32469954 0.17777541 -0.10178402 -3.0442255 0 1493000 -3.0442266 -3.0442266 -0.13532837 -0.17697938 -0.0433037 -0.18570203 -3.0442266 0 1493100 -3.0442267 -3.0442267 -0.052863281 -0.0034492263 -0.014793927 -0.14034669 -3.0442267 0 1493200 -3.0442268 -3.0442268 -0.032915091 -0.047486236 -0.024693837 -0.026565198 -3.0442268 0 1493300 -3.0442268 -3.0442268 7.7370888e-05 9.5080466e-05 0.00011095245 2.6079744e-05 -3.0442268 0 1493400 -3.0442268 -3.0442268 -2.7713285e-06 -1.8155446e-07 -1.7632745e-05 9.5003145e-06 -3.0442268 0 1493470 -3.0442268 -3.0442268 3.1046881e-07 7.2668197e-07 -5.6303203e-07 7.677565e-07 -3.0442268 0 Loop time of 10.529 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04406331475 -3.04422675802 -3.04422675802 Force two-norm initial, final = 0.0261472 1.77796e-09 Force max component initial, final = 0.0253019 1.05417e-09 Final line search alpha, max atom move = 0.5 5.27087e-10 Iterations, force evaluations = 689 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.29 | 10.29 | 10.29 | 0.0 | 97.73 Neigh | 0.0080032 | 0.0080032 | 0.0080032 | 0.0 | 0.08 Comm | 0.060748 | 0.060748 | 0.060748 | 0.0 | 0.58 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.01 Other | | 0.1697 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146771 ave 146771 max 146771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146771 Ave neighs/atom = 1265.27 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 : 1493470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493470 -3.0459564 -3.0459564 -6.6702136 0.55468961 -0.1150707 -20.45026 -3.0459564 0 1493500 -3.0461343 -3.0461343 -0.10112949 -0.55855857 -0.47894808 0.73411818 -3.0461343 0 1493600 -3.0461612 -3.0461612 0.16864421 0.21413058 0.15126089 0.14054115 -3.0461612 0 1493700 -3.0461617 -3.0461617 -0.10002927 -0.065755394 -0.11475939 -0.11957302 -3.0461617 0 1493800 -3.0461618 -3.0461618 0.029991472 0.018705325 0.069297374 0.0019717175 -3.0461618 0 1493900 -3.0461618 -3.0461618 -0.0010414533 -0.0016170021 -0.0013092385 -0.00019811938 -3.0461618 0 1494000 -3.0461618 -3.0461618 -1.1979884e-05 -4.1388099e-06 -2.4106417e-05 -7.6944257e-06 -3.0461618 0 1494059 -3.0461618 -3.0461618 6.5619297e-07 -3.0982572e-07 1.1259642e-07 2.1658082e-06 -3.0461618 0 Loop time of 9.00695 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04595644302 -3.04616182036 -3.04616182036 Force two-norm initial, final = 0.0290046 4.53364e-09 Force max component initial, final = 0.0280652 2.97235e-09 Final line search alpha, max atom move = 0.5 1.48618e-09 Iterations, force evaluations = 589 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8014 | 8.8014 | 8.8014 | 0.0 | 97.72 Neigh | 0.007993 | 0.007993 | 0.007993 | 0.0 | 0.09 Comm | 0.051927 | 0.051927 | 0.051927 | 0.0 | 0.58 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.01 Other | | 0.1448 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146887 ave 146887 max 146887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146887 Ave neighs/atom = 1266.27 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 : 1494059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494059 -3.0480721 -3.0480721 -7.2673781 0.13872886 0.018635517 -21.959499 -3.0480721 0 1494100 -3.0482931 -3.0482931 0.097076873 0.62878035 0.2009277 -0.53847742 -3.0482931 0 1494200 -3.0483129 -3.0483129 -0.062632182 -0.62815301 -0.18724374 0.62750021 -3.0483129 0 1494300 -3.0483143 -3.0483143 0.010726473 -0.0091845293 -0.12631159 0.16767554 -3.0483143 0 1494400 -3.0483143 -3.0483143 -0.0070921263 -0.0080320843 -0.0044242961 -0.0088199985 -3.0483143 0 1494500 -3.0483143 -3.0483143 -0.0001829526 -0.00043925829 -0.00045315803 0.00034355851 -3.0483143 0 1494600 -3.0483143 -3.0483143 -0.00013416112 -0.000143581 -0.00014498025 -0.0001139221 -3.0483143 0 1494700 -3.0483143 -3.0483143 -2.7290766e-06 -6.7100009e-07 -5.8285959e-07 -6.9333701e-06 -3.0483143 0 1494769 -3.0483143 -3.0483143 3.4204812e-09 1.8870021e-08 -1.4968701e-08 6.3601232e-09 -3.0483143 0 Loop time of 10.8911 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 = -3.04807209618 -3.04831433187 -3.04831433187 Force two-norm initial, final = 0.031145 1.02732e-09 Force max component initial, final = 0.0301201 2.2826e-10 Final line search alpha, max atom move = 0.5 1.1413e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.64 | 10.64 | 10.64 | 0.0 | 97.70 Neigh | 0.012081 | 0.012081 | 0.012081 | 0.0 | 0.11 Comm | 0.062459 | 0.062459 | 0.062459 | 0.0 | 0.57 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.01 Other | | 0.1753 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147006 ave 147006 max 147006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147006 Ave neighs/atom = 1267.29 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 : 1494769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494769 -3.0503441 -3.0503441 -7.6264068 -0.48804781 0.28265369 -22.673826 -3.0503441 0 1494800 -3.0505857 -3.0505857 -0.85718436 -0.72985155 -0.95992249 -0.88177906 -3.0505857 0 1494900 -3.0506069 -3.0506069 0.0092296449 -0.039580264 -0.017379296 0.084648495 -3.0506069 0 1495000 -3.0506072 -3.0506072 -0.047034987 -0.058220698 -0.04440153 -0.038482733 -3.0506072 0 1495100 -3.0506073 -3.0506073 0.0020687231 0.029878516 0.01984348 -0.043515827 -3.0506073 0 1495200 -3.0506073 -3.0506073 0.0015059199 0.0022945429 -0.00029412016 0.002517337 -3.0506073 0 1495300 -3.0506073 -3.0506073 0.00021229894 0.00049073799 -0.00039184954 0.00053800838 -3.0506073 0 1495400 -3.0506073 -3.0506073 1.4389313e-06 3.2175371e-06 -6.2227288e-06 7.3219856e-06 -3.0506073 0 1495475 -3.0506073 -3.0506073 6.0018405e-10 -4.7489077e-09 3.2868658e-09 3.262594e-09 -3.0506073 0 Loop time of 10.8397 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 = -3.05034407359 -3.05060731194 -3.05060731194 Force two-norm initial, final = 0.032178 2.75233e-10 Force max component initial, final = 0.031082 6.57693e-11 Final line search alpha, max atom move = 0.5 3.28847e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.589 | 10.589 | 10.589 | 0.0 | 97.68 Neigh | 0.014127 | 0.014127 | 0.014127 | 0.0 | 0.13 Comm | 0.062558 | 0.062558 | 0.062558 | 0.0 | 0.58 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.01 Other | | 0.1735 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147114 ave 147114 max 147114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147114 Ave neighs/atom = 1268.22 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495475 -3.0526441 -3.0526441 -7.55659 -1.3242739 0.72041817 -22.065914 -3.0526441 0 1495500 -3.0528608 -3.0528608 0.15417554 0.35730655 1.9053975 -1.8001774 -3.0528608 0 1495600 -3.052892 -3.052892 0.15422277 0.72430388 -0.63721727 0.3755817 -3.052892 0 1495700 -3.052897 -3.052897 0.26090695 0.4138079 0.14821658 0.22069637 -3.052897 0 1495800 -3.0528977 -3.0528977 0.18594212 0.22387279 0.19330524 0.14064835 -3.0528977 0 1495900 -3.0528979 -3.0528979 -0.0068575592 -0.021558483 0.0095337406 -0.0085479348 -3.0528979 0 1496000 -3.052898 -3.052898 -0.0098307354 -0.0041690408 -0.015506628 -0.0098165375 -3.052898 0 1496100 -3.052898 -3.052898 0.0024507428 0.006831961 -0.00096046585 0.0014807333 -3.052898 0 1496179 -3.052898 -3.052898 -3.8486148e-06 1.1330108e-05 -2.1159268e-05 -1.7166839e-06 -3.052898 0 Loop time of 10.8012 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 = -3.05264406935 -3.05289795851 -3.05289795851 Force two-norm initial, final = 0.0313916 6.18462e-08 Force max component initial, final = 0.030231 2.89734e-08 Final line search alpha, max atom move = 0.5 1.44867e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.552 | 10.552 | 10.552 | 0.0 | 97.69 Neigh | 0.012081 | 0.012081 | 0.012081 | 0.0 | 0.11 Comm | 0.062308 | 0.062308 | 0.062308 | 0.0 | 0.58 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.01 Other | | 0.1737 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147154 ave 147154 max 147154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147154 Ave neighs/atom = 1268.57 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 : 1496179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496179 -3.0547623 -3.0547623 -6.8503795 -2.3170843 1.3956541 -19.629708 -3.0547623 0 1496200 -3.0549422 -3.0549422 0.38204432 1.6489407 -2.0092197 1.506412 -3.0549422 0 1496300 -3.0549648 -3.0549648 0.082837273 0.005072207 0.29845439 -0.055014782 -3.0549648 0 1496400 -3.0549659 -3.0549659 0.0034428631 -0.036639138 0.13034533 -0.083377607 -3.0549659 0 1496500 -3.0549662 -3.0549662 0.010798934 0.0097181154 0.071260637 -0.048581951 -3.0549662 0 1496600 -3.0549662 -3.0549662 0.015959249 0.027869822 0.004525609 0.015482315 -3.0549662 0 1496700 -3.0549662 -3.0549662 -0.00050542809 0.0077153613 -0.01149615 0.0022645046 -3.0549662 0 1496800 -3.0549662 -3.0549662 -0.010294074 -0.00073752076 -0.015447445 -0.014697257 -3.0549662 0 1496900 -3.0549662 -3.0549662 0.00067164588 0.00020037017 0.0011853673 0.00062920022 -3.0549662 0 1497000 -3.0549662 -3.0549662 0.0011236023 0.00084916793 0.0016032008 0.00091843814 -3.0549662 0 1497100 -3.0549662 -3.0549662 -0.00014642529 -4.3266887e-05 -0.00021381296 -0.00018219601 -3.0549662 0 1497200 -3.0549662 -3.0549662 3.1472051e-06 1.4830423e-05 -7.3745171e-06 1.9857093e-06 -3.0549662 0 1497239 -3.0549662 -3.0549662 7.039695e-09 2.668803e-08 -5.6276968e-08 5.0708023e-08 -3.0549662 0 Loop time of 16.256 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 = -3.05476232924 -3.054966238 -3.054966238 Force two-norm initial, final = 0.0281316 2.83778e-09 Force max component initial, final = 0.0268784 6.58025e-10 Final line search alpha, max atom move = 0.5 3.29012e-10 Iterations, force evaluations = 1060 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.89 | 15.89 | 15.89 | 0.0 | 97.75 Neigh | 0.010095 | 0.010095 | 0.010095 | 0.0 | 0.06 Comm | 0.093211 | 0.093211 | 0.093211 | 0.0 | 0.57 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.01 Other | | 0.2614 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147010 ave 147010 max 147010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147010 Ave neighs/atom = 1267.33 Neighbor list builds = 5 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497239 -3.0564236 -3.0564236 -5.3289446 -3.3516974 2.3032778 -14.938414 -3.0564236 0 1497300 -3.0565432 -3.0565432 0.083119541 0.10771323 -0.23574649 0.37739189 -3.0565432 0 1497400 -3.0565453 -3.0565453 -0.14371526 -0.075585442 -0.22920682 -0.12635353 -3.0565453 0 1497500 -3.0565458 -3.0565458 -0.03054098 -0.11138086 -0.03325819 0.053016111 -3.0565458 0 1497600 -3.0565459 -3.0565459 -0.0016128441 -0.015284851 0.015508857 -0.0050625388 -3.0565459 0 1497700 -3.0565459 -3.0565459 0.0011444431 0.0039589568 0.0047576599 -0.0052832875 -3.0565459 0 1497800 -3.0565459 -3.0565459 0.0016705987 0.0030802823 0.0053642087 -0.003432695 -3.0565459 0 1497900 -3.0565459 -3.0565459 0.00055253117 0.00072287323 0.001331682 -0.00039696172 -3.0565459 0 1497946 -3.0565459 -3.0565459 -5.0925019e-06 -9.3773624e-06 -1.2259869e-07 -5.7775445e-06 -3.0565459 0 Loop time of 10.8353 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 = -3.05642359109 -3.05654593915 -3.05654593915 Force two-norm initial, final = 0.0219782 2.56595e-07 Force max component initial, final = 0.020445 6.69065e-08 Final line search alpha, max atom move = 0.5 3.34532e-08 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.59 | 10.59 | 10.59 | 0.0 | 97.74 Neigh | 0.0080001 | 0.0080001 | 0.0080001 | 0.0 | 0.07 Comm | 0.062018 | 0.062018 | 0.062018 | 0.0 | 0.57 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.01 Other | | 0.1743 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147154 ave 147154 max 147154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147154 Ave neighs/atom = 1268.57 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 : 1497946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497946 -3.0573706 -3.0573706 -3.0208145 -4.1881311 3.3477984 -8.2221107 -3.0573706 0 1498000 -3.0574146 -3.0574146 -0.43707182 -0.34853906 -0.50635343 -0.45632297 -3.0574146 0 1498100 -3.0574155 -3.0574155 0.010573636 0.0059066943 -0.00048507678 0.026299291 -3.0574155 0 1498200 -3.0574155 -3.0574155 -0.00080567974 -0.0007864023 -0.00091244601 -0.00071819091 -3.0574155 0 1498300 -3.0574155 -3.0574155 -4.028505e-06 3.3481206e-06 -0.00015011326 0.00013467963 -3.0574155 0 Loop time of 5.4368 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 = -3.05737059139 -3.05741553957 -3.05741553957 Force two-norm initial, final = 0.0138973 3.03536e-07 Force max component initial, final = 0.011249 2.05305e-07 Final line search alpha, max atom move = 0.5 1.02652e-07 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3053 | 5.3053 | 5.3053 | 0.0 | 97.58 Neigh | 0.012158 | 0.012158 | 0.012158 | 0.0 | 0.22 Comm | 0.031578 | 0.031578 | 0.031578 | 0.0 | 0.58 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Other | | 0.08735 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 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 : 1498300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498300 -3.0574972 -3.0574972 -0.33862774 -4.6406237 4.3000351 -0.67529458 -3.0574972 0 1498400 -3.0575075 -3.0575075 -0.031787654 -0.11478137 -0.21797007 0.23738847 -3.0575075 0 1498500 -3.0575077 -3.0575077 0.01571989 0.0030112714 0.0081223764 0.036026021 -3.0575077 0 1498600 -3.0575077 -3.0575077 0.0057260668 0.01267958 0.0097370013 -0.0052383812 -3.0575077 0 1498700 -3.0575077 -3.0575077 0.00095884687 0.0021199989 0.0034093133 -0.0026527716 -3.0575077 0 1498800 -3.0575077 -3.0575077 0.00027727065 0.0010867152 0.00062071534 -0.00087561862 -3.0575077 0 1498900 -3.0575077 -3.0575077 6.1923312e-06 2.2023638e-05 1.6306476e-05 -1.9753121e-05 -3.0575077 0 1498999 -3.0575077 -3.0575077 -6.3901249e-07 -5.8603817e-07 -4.4971275e-07 -8.8128655e-07 -3.0575077 0 Loop time of 10.7185 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05749721193 -3.05750766394 -3.05750766394 Force two-norm initial, final = 0.0088664 1.59664e-09 Force max component initial, final = 0.00634783 1.20549e-09 Final line search alpha, max atom move = 1 1.20549e-09 Iterations, force evaluations = 699 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.485 | 10.485 | 10.485 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06082 | 0.06082 | 0.06082 | 0.0 | 0.57 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.01 Other | | 0.172 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147294 ave 147294 max 147294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147294 Ave neighs/atom = 1269.78 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 : 1498999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498999 -3.0569203 -3.0569203 2.0680995 -4.6623517 4.890847 5.9758032 -3.0569203 0 1499000 -3.0569224 -3.0569224 -2.082212 -2.6101429 -1.1984743 -2.4380187 -3.0569224 0 1499100 -3.0569428 -3.0569428 0.18381144 0.13469572 0.28012581 0.13661278 -3.0569428 0 1499200 -3.0569429 -3.0569429 0.037620071 -0.066753308 0.10883498 0.070778542 -3.0569429 0 1499300 -3.056943 -3.056943 -0.023381855 -0.012021047 -0.040878708 -0.01724581 -3.056943 0 1499400 -3.056943 -3.056943 -0.0063555376 -0.0019252558 -0.0014890513 -0.015652306 -3.056943 0 1499500 -3.056943 -3.056943 -0.00098618228 -0.00073104617 -0.00042083877 -0.0018066619 -3.056943 0 1499600 -3.056943 -3.056943 -0.00028538774 -0.00028214152 -0.00027740749 -0.0002966142 -3.056943 0 1499700 -3.056943 -3.056943 -0.00061848441 -0.00065902178 -0.0008033425 -0.00039308896 -3.056943 0 1499703 -3.056943 -3.056943 -9.0074782e-06 1.6249214e-05 5.1296531e-05 -9.4568179e-05 -3.056943 0 Loop time of 10.7649 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 = -3.0569203465 -3.05694300966 -3.05694300966 Force two-norm initial, final = 0.0126207 2.2258e-07 Force max component initial, final = 0.00817402 1.2935e-07 Final line search alpha, max atom move = 0.5 6.46751e-08 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.526 | 10.526 | 10.526 | 0.0 | 97.78 Neigh | 0.0040228 | 0.0040228 | 0.0040228 | 0.0 | 0.04 Comm | 0.061438 | 0.061438 | 0.061438 | 0.0 | 0.57 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.01 Other | | 0.1726 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147302 ave 147302 max 147302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147302 Ave neighs/atom = 1269.84 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 : 1499703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499703 -3.0559052 -3.0559052 3.6934251 -4.373127 4.9835816 10.469821 -3.0559052 0 1499800 -3.0559568 -3.0559568 -0.012718349 -0.15110963 0.14167827 -0.028723684 -3.0559568 0 1499900 -3.055957 -3.055957 -0.0064321789 0.012292027 -0.016387453 -0.015201111 -3.055957 0 1500000 -3.055957 -3.055957 -0.039048993 -0.048189979 -0.037663247 -0.031293752 -3.055957 0 1500100 -3.055957 -3.055957 0.00019746792 0.005688358 0.00052755895 -0.0056235132 -3.055957 0 1500200 -3.055957 -3.055957 0.0024193728 0.0011305408 0.0030885163 0.0030390613 -3.055957 0 1500300 -3.055957 -3.055957 -0.0015032165 -0.0017156423 -0.0015047394 -0.0012892679 -3.055957 0 1500400 -3.055957 -3.055957 -0.0015861219 -0.0022975515 -0.0021329611 -0.00032785321 -3.055957 0 1500500 -3.055957 -3.055957 -0.00025597877 -7.3375085e-05 -0.0013734637 0.00067890243 -3.055957 0 1500600 -3.055957 -3.055957 9.4942326e-05 -0.00032480449 0.00027093663 0.00033869484 -3.055957 0 1500700 -3.055957 -3.055957 0.00031411195 0.00043564376 0.00011341173 0.00039328036 -3.055957 0 1500785 -3.055957 -3.055957 9.939243e-07 -5.5207256e-05 1.7357366e-05 4.0831663e-05 -3.055957 0 Loop time of 16.5895 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05590518763 -3.05595701039 -3.05595701039 Force two-norm initial, final = 0.0174472 2.14288e-07 Force max component initial, final = 0.0143229 7.55562e-08 Final line search alpha, max atom move = 0.5 3.77781e-08 Iterations, force evaluations = 1082 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.218 | 16.218 | 16.218 | 0.0 | 97.76 Neigh | 0.0078881 | 0.0078881 | 0.0078881 | 0.0 | 0.05 Comm | 0.095277 | 0.095277 | 0.095277 | 0.0 | 0.57 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.01 Other | | 0.2667 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147202 ave 147202 max 147202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147202 Ave neighs/atom = 1268.98 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 : 1500785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500785 -3.0569983 -3.0569983 -3.7752098 -0.57419089 -0.20869538 -10.542743 -3.0569983 0 1500800 -3.0570464 -3.0570464 -0.72956689 0.58159763 0.11711058 -2.8874089 -3.0570464 0 1500900 -3.0570548 -3.0570548 -0.062390131 -0.42610547 -0.045244273 0.28417935 -3.0570548 0 1501000 -3.0570549 -3.0570549 0.0066893223 0.0070369967 -0.017033895 0.030064865 -3.0570549 0 1501100 -3.057055 -3.057055 0.016596894 -0.006363768 0.017611402 0.038543048 -3.057055 0 1501200 -3.057055 -3.057055 -0.0001161714 -0.0010588082 -0.004080027 0.0047903211 -3.057055 0 1501300 -3.057055 -3.057055 0.00014699068 -0.00024845105 -0.0016882086 0.0023776316 -3.057055 0 1501400 -3.057055 -3.057055 -2.0630003e-05 -2.8305708e-05 -4.0761307e-05 7.1770054e-06 -3.057055 0 1501492 -3.057055 -3.057055 -2.5627186e-08 5.4533847e-08 -8.6094912e-08 -4.5320494e-08 -3.057055 0 Loop time of 10.8577 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 = -3.05699830448 -3.05705497653 -3.05705497653 Force two-norm initial, final = 0.0150102 1.08662e-09 Force max component initial, final = 0.0144257 2.77584e-10 Final line search alpha, max atom move = 0.5 1.38792e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.616 | 10.616 | 10.616 | 0.0 | 97.78 Neigh | 0.0040081 | 0.0040081 | 0.0040081 | 0.0 | 0.04 Comm | 0.061871 | 0.061871 | 0.061871 | 0.0 | 0.57 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.01 Other | | 0.1747 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147526 ave 147526 max 147526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147526 Ave neighs/atom = 1271.78 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 : 1501492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501492 -3.0559115 -3.0559115 4.1323844 -4.1978116 5.1775924 11.417372 -3.0559115 0 1501500 -3.0559535 -3.0559535 0.16096786 0.30818564 -0.53247766 0.7071956 -3.0559535 0 1501600 -3.0559704 -3.0559704 0.16642463 0.31984174 0.28967887 -0.11024674 -3.0559704 0 1501700 -3.055971 -3.055971 -0.079347738 -0.1022207 -0.10244157 -0.033380945 -3.055971 0 1501800 -3.0559711 -3.0559711 0.042467063 0.041880915 0.041367525 0.04415275 -3.0559711 0 1501900 -3.0559711 -3.0559711 -0.0061724907 7.2999328e-05 -0.0043656022 -0.014224869 -3.0559711 0 1502000 -3.0559711 -3.0559711 0.0016600604 0.0031902204 0.002111107 -0.00032114628 -3.0559711 0 1502100 -3.0559711 -3.0559711 -0.0018694603 -0.0021682171 -0.0013577643 -0.0020823996 -3.0559711 0 1502200 -3.0559711 -3.0559711 0.00025505444 5.6455404e-05 0.0010564991 -0.00034779115 -3.0559711 0 1502300 -3.0559711 -3.0559711 9.5228743e-05 0.00035213529 -0.00024138984 0.00017494077 -3.0559711 0 1502400 -3.0559711 -3.0559711 -5.1731926e-06 -0.00013227347 3.6695515e-05 8.005838e-05 -3.0559711 0 1502500 -3.0559711 -3.0559711 -5.8742185e-05 -2.3891854e-05 -9.2222561e-05 -6.0112141e-05 -3.0559711 0 1502554 -3.0559711 -3.0559711 1.5579941e-07 -5.6163563e-06 4.4492888e-06 1.6344658e-06 -3.0559711 0 Loop time of 16.2738 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 = -3.05591147223 -3.05597106473 -3.05597106473 Force two-norm initial, final = 0.0186221 1.94764e-08 Force max component initial, final = 0.0156187 7.68631e-09 Final line search alpha, max atom move = 0.5 3.84315e-09 Iterations, force evaluations = 1062 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.909 | 15.909 | 15.909 | 0.0 | 97.76 Neigh | 0.008002 | 0.008002 | 0.008002 | 0.0 | 0.05 Comm | 0.093311 | 0.093311 | 0.093311 | 0.0 | 0.57 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.01 Other | | 0.2616 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147382 ave 147382 max 147382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147382 Ave neighs/atom = 1270.53 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 : 1502554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502554 -3.0547918 -3.0547918 4.2990369 -3.506389 4.5388061 11.864693 -3.0547918 0 1502600 -3.0548522 -3.0548522 0.93151774 1.0013255 0.87652502 0.91670264 -3.0548522 0 1502700 -3.0548545 -3.0548545 -0.040466791 -0.05784937 -0.048927444 -0.014623559 -3.0548545 0 1502800 -3.0548546 -3.0548546 0.022496546 0.045019196 0.043313688 -0.020843246 -3.0548546 0 1502900 -3.0548546 -3.0548546 -0.017026192 -0.037594662 -0.039245526 0.025761611 -3.0548546 0 1503000 -3.0548546 -3.0548546 -0.0018861034 0.0032578625 -0.0066322282 -0.0022839445 -3.0548546 0 1503100 -3.0548546 -3.0548546 -0.0014958905 -0.0019674929 -0.003048303 0.00052812439 -3.0548546 0 1503200 -3.0548546 -3.0548546 4.8106745e-05 5.3838186e-05 6.9199357e-05 2.1282693e-05 -3.0548546 0 1503258 -3.0548546 -3.0548546 -2.0643633e-06 5.7134248e-06 -9.3723034e-06 -2.5342113e-06 -3.0548546 0 Loop time of 10.8076 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 = -3.05479181567 -3.05485464942 -3.05485464942 Force two-norm initial, final = 0.018603 1.82786e-08 Force max component initial, final = 0.0162345 1.28262e-08 Final line search alpha, max atom move = 0.5 6.41311e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.559 | 10.559 | 10.559 | 0.0 | 97.70 Neigh | 0.012178 | 0.012178 | 0.012178 | 0.0 | 0.11 Comm | 0.06205 | 0.06205 | 0.06205 | 0.0 | 0.57 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.01 Other | | 0.1736 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147438 ave 147438 max 147438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147438 Ave neighs/atom = 1271.02 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 : 1503258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503258 -3.0537922 -3.0537922 3.9098148 -2.7747849 3.7156611 10.788568 -3.0537922 0 1503300 -3.0538411 -3.0538411 0.40748451 0.071222224 0.88729744 0.26393386 -3.0538411 0 1503400 -3.0538437 -3.0538437 -0.056867676 -0.19182963 0.10725791 -0.086031314 -3.0538437 0 1503500 -3.053844 -3.053844 -0.028579622 -0.14364811 0.032680856 0.025228386 -3.053844 0 1503600 -3.053844 -3.053844 -0.050829264 -0.087196793 -0.057005627 -0.0082853715 -3.053844 0 1503700 -3.0538441 -3.0538441 -0.0016523508 -0.0023845926 -0.00083887096 -0.0017335889 -3.0538441 0 1503800 -3.0538441 -3.0538441 0.002017144 0.0026047495 -0.0010153068 0.0044619892 -3.0538441 0 1503900 -3.0538441 -3.0538441 1.7833838e-05 0.00011907559 -3.4870706e-06 -6.2087006e-05 -3.0538441 0 1503964 -3.0538441 -3.0538441 -6.3477769e-09 8.1761864e-09 -2.6985812e-07 2.426386e-07 -3.0538441 0 Loop time of 10.8558 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 = -3.05379215509 -3.05384405995 -3.05384405995 Force two-norm initial, final = 0.0165988 1.16603e-08 Force max component initial, final = 0.0147657 2.35566e-09 Final line search alpha, max atom move = 0.5 1.17783e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.611 | 10.611 | 10.611 | 0.0 | 97.74 Neigh | 0.008215 | 0.008215 | 0.008215 | 0.0 | 0.08 Comm | 0.062102 | 0.062102 | 0.062102 | 0.0 | 0.57 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.01 Other | | 0.1739 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147510 ave 147510 max 147510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147510 Ave neighs/atom = 1271.64 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 : 1503964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503964 -3.0529867 -3.0529867 3.1793618 -2.0800485 2.8261504 8.7919835 -3.0529867 0 1504000 -3.0530206 -3.0530206 -0.1479819 -0.21472277 -0.040250538 -0.1889724 -3.0530206 0 1504100 -3.0530216 -3.0530216 0.081701276 0.065614225 0.11572852 0.06376108 -3.0530216 0 1504200 -3.0530216 -3.0530216 0.0017294371 0.0034078183 -0.0047256114 0.0065061044 -3.0530216 0 1504300 -3.0530216 -3.0530216 -0.00017506784 -0.00019307148 -0.0003907742 5.864215e-05 -3.0530216 0 1504323 -3.0530216 -3.0530216 7.5288292e-07 -1.5511182e-07 2.4681748e-06 -5.4414218e-08 -3.0530216 0 Loop time of 5.51014 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 = -3.05298668438 -3.05302161798 -3.05302161798 Force two-norm initial, final = 0.0133937 1.4151e-07 Force max component initial, final = 0.0120359 3.5823e-08 Final line search alpha, max atom move = 0.5 1.79115e-08 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3817 | 5.3817 | 5.3817 | 0.0 | 97.67 Neigh | 0.0080678 | 0.0080678 | 0.0080678 | 0.0 | 0.15 Comm | 0.031725 | 0.031725 | 0.031725 | 0.0 | 0.58 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Other | | 0.08817 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147530 ave 147530 max 147530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147530 Ave neighs/atom = 1271.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504323 -3.0524137 -3.0524137 2.2787182 -1.3977954 1.9354918 6.2984582 -3.0524137 0 1504400 -3.052432 -3.052432 0.097906449 0.21231102 -0.11426646 0.19567479 -3.052432 0 1504500 -3.0524322 -3.0524322 0.0021013288 -0.063950342 0.073971596 -0.0037172679 -3.0524322 0 1504600 -3.0524322 -3.0524322 -0.010387951 0.019858914 -0.012658758 -0.038364009 -3.0524322 0 1504700 -3.0524322 -3.0524322 -0.014623491 -0.019657783 -0.017726671 -0.0064860186 -3.0524322 0 1504800 -3.0524322 -3.0524322 0.00053471303 0.00072486832 0.00074323631 0.00013603448 -3.0524322 0 1504900 -3.0524322 -3.0524322 -0.00011379792 -0.0002377267 -0.00010806318 4.3961341e-06 -3.0524322 0 1505000 -3.0524322 -3.0524322 -4.3406482e-07 5.1580064e-07 3.3270797e-06 -5.1450748e-06 -3.0524322 0 1505027 -3.0524322 -3.0524322 4.5672763e-07 -1.0278968e-06 -6.2943364e-07 3.0275133e-06 -3.0524322 0 Loop time of 10.7791 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 = -3.05241367144 -3.05243224922 -3.05243224922 Force two-norm initial, final = 0.00954247 7.96956e-09 Force max component initial, final = 0.00862403 4.14529e-09 Final line search alpha, max atom move = 0.5 2.07264e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.538 | 10.538 | 10.538 | 0.0 | 97.76 Neigh | 0.005168 | 0.005168 | 0.005168 | 0.0 | 0.05 Comm | 0.061555 | 0.061555 | 0.061555 | 0.0 | 0.57 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.01 Other | | 0.1734 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147510 ave 147510 max 147510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147510 Ave neighs/atom = 1271.64 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 : 1505027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505027 -3.0520916 -3.0520916 1.2858326 -0.76227139 1.0693796 3.5503897 -3.0520916 0 1505100 -3.052098 -3.052098 -0.10156006 0.027523872 0.12657756 -0.45878163 -3.052098 0 1505200 -3.0520983 -3.0520983 -0.031065996 -0.054971967 0.029574866 -0.067800885 -3.0520983 0 1505300 -3.0520983 -3.0520983 -0.018995155 -0.02694852 -0.00048737019 -0.029549574 -3.0520983 0 1505400 -3.0520983 -3.0520983 0.0098168741 0.0099443719 0.011431631 0.0080746191 -3.0520983 0 1505500 -3.0520983 -3.0520983 -0.00035209712 0.0013246507 0.0012392819 -0.003620224 -3.0520983 0 1505600 -3.0520983 -3.0520983 -0.0002215056 -0.00015719027 -0.0001097725 -0.00039755403 -3.0520983 0 1505700 -3.0520983 -3.0520983 -0.00034380181 -0.00047216209 -0.00039337877 -0.00016586458 -3.0520983 0 1505743 -3.0520983 -3.0520983 1.6627843e-05 3.926009e-06 8.8878322e-06 3.7069689e-05 -3.0520983 0 Loop time of 10.9675 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 = -3.05209155415 -3.05209830551 -3.05209830551 Force two-norm initial, final = 0.00538738 5.73716e-08 Force max component initial, final = 0.00486198 5.07636e-08 Final line search alpha, max atom move = 0.5 2.53818e-08 Iterations, force evaluations = 716 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.728 | 10.728 | 10.728 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06251 | 0.06251 | 0.06251 | 0.0 | 0.57 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.01 Other | | 0.1762 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147658 ave 147658 max 147658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147658 Ave neighs/atom = 1272.91 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 : 1505743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505743 -3.0520279 -3.0520279 0.2851318 -0.14574782 0.230396 0.77074723 -3.0520279 0 1505800 -3.0520292 -3.0520292 -0.014531012 0.019781889 -0.075308264 0.01193334 -3.0520292 0 1505900 -3.0520292 -3.0520292 -0.017163781 0.0095411526 -0.027744338 -0.033288157 -3.0520292 0 1506000 -3.0520292 -3.0520292 -0.0034007081 0.0011332618 -0.0021172095 -0.0092181766 -3.0520292 0 1506100 -3.0520292 -3.0520292 0.0030288208 0.0058775116 0.0060842239 -0.0028752731 -3.0520292 0 1506200 -3.0520292 -3.0520292 -0.00044500326 -0.0025823342 -0.0022221947 0.0034695191 -3.0520292 0 1506300 -3.0520292 -3.0520292 -4.4388967e-06 -2.8596748e-06 -2.5498374e-06 -7.9071779e-06 -3.0520292 0 1506400 -3.0520292 -3.0520292 8.2466343e-08 2.8955396e-07 4.1228405e-08 -8.338333e-08 -3.0520292 0 1506448 -3.0520292 -3.0520292 -4.3846001e-09 -5.2982514e-08 1.5701611e-08 2.4127102e-08 -3.0520292 0 Loop time of 10.8051 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 = -3.05202785622 -3.05202924275 -3.05202924275 Force two-norm initial, final = 0.00129923 1.0227e-10 Force max component initial, final = 0.00105556 7.25629e-11 Final line search alpha, max atom move = 0.5 3.62815e-11 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.568 | 10.568 | 10.568 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061753 | 0.061753 | 0.061753 | 0.0 | 0.57 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.01 Other | | 0.1745 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147666 ave 147666 max 147666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147666 Ave neighs/atom = 1272.98 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 : 1506448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506448 -3.0522238 -3.0522238 -0.72023568 0.45378884 -0.58344436 -2.0310515 -3.0522238 0 1506500 -3.0522268 -3.0522268 -0.039382679 -0.035590491 -0.0071243824 -0.075433165 -3.0522268 0 1506600 -3.0522268 -3.0522268 -0.020087536 -0.011054085 -0.0019580604 -0.047250462 -3.0522268 0 1506700 -3.0522269 -3.0522269 -0.00030479071 8.8453033e-05 -0.0003319863 -0.00067083888 -3.0522269 0 1506790 -3.0522269 -3.0522269 -9.05322e-06 -1.7675584e-05 5.9586782e-06 -1.5442754e-05 -3.0522269 0 Loop time of 5.24251 on 1 procs for 342 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05222383008 -3.05222685247 -3.05222685247 Force two-norm initial, final = 0.00311027 3.59556e-08 Force max component initial, final = 0.00278164 2.42063e-08 Final line search alpha, max atom move = 0.5 1.21032e-08 Iterations, force evaluations = 342 683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1278 | 5.1278 | 5.1278 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029968 | 0.029968 | 0.029968 | 0.0 | 0.57 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Other | | 0.08429 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147594 ave 147594 max 147594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147594 Ave neighs/atom = 1272.36 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 : 1506790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506790 -3.0526748 -3.0526748 -1.6731705 1.0330163 -1.3855126 -4.6670152 -3.0526748 0 1506800 -3.0526839 -3.0526839 -0.00017049556 -0.21612282 0.10395292 0.11165842 -3.0526839 0 1506900 -3.052686 -3.052686 -0.0082374525 -0.018558785 -0.0057233886 -0.00043018336 -3.052686 0 1507000 -3.0526861 -3.0526861 -0.001101703 -0.00089060017 -0.002525472 0.00011096313 -3.0526861 0 1507100 -3.0526861 -3.0526861 -0.00012265201 -0.00035254888 -4.595447e-05 3.0547313e-05 -3.0526861 0 1507195 -3.0526861 -3.0526861 2.7583264e-05 3.8545473e-05 4.9610577e-05 -5.4062585e-06 -3.0526861 0 Loop time of 6.19821 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05267478845 -3.0526860717 -3.0526860717 Force two-norm initial, final = 0.0070582 1.08091e-07 Force max component initial, final = 0.00639145 6.79349e-08 Final line search alpha, max atom move = 0.5 3.39674e-08 Iterations, force evaluations = 405 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0623 | 6.0623 | 6.0623 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035402 | 0.035402 | 0.035402 | 0.0 | 0.57 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.01 Other | | 0.09994 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147578 ave 147578 max 147578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147578 Ave neighs/atom = 1272.22 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 : 1507195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507195 -3.0533671 -3.0533671 -2.5394692 1.6098929 -2.1655135 -7.062787 -3.0533671 0 1507200 -3.0533834 -3.0533834 1.1202257 0.98074873 4.6120092 -2.2320808 -3.0533834 0 1507300 -3.0533917 -3.0533917 -0.049896627 0.020834955 0.36685702 -0.53738185 -3.0533917 0 1507400 -3.0533919 -3.0533919 -0.019353823 0.039108982 -0.039282963 -0.057887488 -3.0533919 0 1507500 -3.0533919 -3.0533919 -0.005989254 -0.0073512791 8.5498192e-05 -0.010701981 -3.0533919 0 1507600 -3.0533919 -3.0533919 -0.0004708317 -0.00034142115 -0.00067509818 -0.00039597577 -3.0533919 0 1507700 -3.0533919 -3.0533919 8.8765663e-05 0.00013528742 -0.00016156361 0.00029257318 -3.0533919 0 1507800 -3.0533919 -3.0533919 3.9796375e-05 0.00015893611 1.9785672e-05 -5.9332654e-05 -3.0533919 0 1507900 -3.0533919 -3.0533919 4.1909086e-10 2.6743866e-08 -3.8488464e-08 1.300187e-08 -3.0533919 0 1507906 -3.0533919 -3.0533919 -5.0552844e-09 5.6650063e-07 4.8421708e-09 -5.8650866e-07 -3.0533919 0 Loop time of 10.8947 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 = -3.05336710738 -3.05339191886 -3.05339191886 Force two-norm initial, final = 0.0107008 1.47433e-09 Force max component initial, final = 0.00967138 8.03151e-10 Final line search alpha, max atom move = 0.5 4.01575e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.652 | 10.652 | 10.652 | 0.0 | 97.77 Neigh | 0.004004 | 0.004004 | 0.004004 | 0.0 | 0.04 Comm | 0.06275 | 0.06275 | 0.06275 | 0.0 | 0.58 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.01 Other | | 0.1752 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147610 ave 147610 max 147610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147610 Ave neighs/atom = 1272.5 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 : 1507906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507906 -3.0542722 -3.0542722 -3.2661776 2.2111484 -2.9525832 -9.0570981 -3.0542722 0 1508000 -3.0543113 -3.0543113 -0.41878075 -0.19189791 -0.51777051 -0.54667384 -3.0543113 0 1508100 -3.0543128 -3.0543128 -0.17361307 -0.16974413 -0.23008749 -0.1210076 -3.0543128 0 1508200 -3.054313 -3.054313 -0.024522579 -0.055018216 -0.054929912 0.036380392 -3.054313 0 1508300 -3.054313 -3.054313 -0.011801377 -0.011140146 -0.016860961 -0.0074030234 -3.054313 0 1508400 -3.054313 -3.054313 -0.0037865892 -0.0040670715 -0.0069973842 -0.00029531192 -3.054313 0 1508500 -3.054313 -3.054313 -4.7979131e-05 -6.0309592e-05 -0.00014288253 5.9254733e-05 -3.054313 0 1508600 -3.054313 -3.054313 -1.5246206e-06 -3.2116245e-06 -1.1159503e-05 9.7972653e-06 -3.054313 0 1508700 -3.054313 -3.054313 2.3879442e-06 -1.1654411e-05 1.6156207e-05 2.6620367e-06 -3.054313 0 1508800 -3.054313 -3.054313 -1.4288986e-08 5.3262792e-08 -6.1277608e-08 -3.4852141e-08 -3.054313 0 1508900 -3.054313 -3.054313 5.8136805e-10 2.3635088e-11 2.3159579e-10 1.4888733e-09 -3.054313 0 1508961 -3.054313 -3.054313 7.8148493e-12 9.2914963e-11 -7.8420026e-11 8.949611e-12 -3.054313 0 Loop time of 16.2293 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 = -3.05427219409 -3.05431304358 -3.05431304358 Force two-norm initial, final = 0.0138276 2.08124e-13 Force max component initial, final = 0.0124002 1.27174e-13 Final line search alpha, max atom move = 0.5 6.3587e-14 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.872 | 15.872 | 15.872 | 0.0 | 97.80 Neigh | 0.0040569 | 0.0040569 | 0.0040569 | 0.0 | 0.02 Comm | 0.092309 | 0.092309 | 0.092309 | 0.0 | 0.57 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.01 Other | | 0.2601 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147610 ave 147610 max 147610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147610 Ave neighs/atom = 1272.5 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 : 1508961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508961 -3.0553346 -3.0553346 -3.7630122 2.8172187 -3.6822989 -10.423956 -3.0553346 0 1509000 -3.0553834 -3.0553834 -0.84170695 -1.1080586 -1.652983 0.23592077 -3.0553834 0 1509100 -3.0553885 -3.0553885 -0.068090014 -0.4486765 0.24234012 0.0020663391 -3.0553885 0 1509200 -3.0553891 -3.0553891 -0.029711127 -0.099299308 0.048814146 -0.03864822 -3.0553891 0 1509300 -3.0553891 -3.0553891 0.014863625 0.018782552 0.047215533 -0.021407209 -3.0553891 0 1509400 -3.0553892 -3.0553892 0.0136553 -0.0063625302 0.033930104 0.013398325 -3.0553892 0 1509500 -3.0553892 -3.0553892 0.0039006779 0.00031159268 0.0072545055 0.0041359354 -3.0553892 0 1509600 -3.0553892 -3.0553892 0.001997428 -0.0022693045 0.0057561327 0.0025054557 -3.0553892 0 1509665 -3.0553892 -3.0553892 3.5457579e-05 0.00012407081 -0.00012344772 0.00010574965 -3.0553892 0 Loop time of 10.8343 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 = -3.05533456937 -3.05538915954 -3.05538915954 Force two-norm initial, final = 0.0161151 4.92786e-07 Force max component initial, final = 0.0142685 1.6977e-07 Final line search alpha, max atom move = 0.5 8.48848e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.589 | 10.589 | 10.589 | 0.0 | 97.74 Neigh | 0.0081906 | 0.0081906 | 0.0081906 | 0.0 | 0.08 Comm | 0.062201 | 0.062201 | 0.062201 | 0.0 | 0.57 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.01 Other | | 0.1737 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147614 ave 147614 max 147614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147614 Ave neighs/atom = 1272.53 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 : 1509665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509665 -3.0564542 -3.0564542 -3.8872443 3.45029 -4.3433332 -10.76869 -3.0564542 0 1509700 -3.0565074 -3.0565074 0.27311058 -0.60684416 0.89969711 0.5264788 -3.0565074 0 1509800 -3.0565125 -3.0565125 0.22246638 -0.068085872 0.33474362 0.4007414 -3.0565125 0 1509900 -3.0565132 -3.0565132 -0.0043227987 -0.10519861 0.1474782 -0.055247982 -3.0565132 0 1510000 -3.0565134 -3.0565134 0.017324923 -0.017310272 0.056745855 0.012539186 -3.0565134 0 1510100 -3.0565134 -3.0565134 0.0019538284 0.0031872831 -0.0011857597 0.0038599619 -3.0565134 0 1510200 -3.0565134 -3.0565134 -0.00021448089 -0.00051709719 -0.00017848379 5.21383e-05 -3.0565134 0 1510300 -3.0565134 -3.0565134 -2.1082024e-05 0.00017383721 -9.3199731e-05 -0.00014388355 -3.0565134 0 1510371 -3.0565134 -3.0565134 1.5172019e-10 8.2448158e-09 9.7097593e-12 -7.799365e-09 -3.0565134 0 Loop time of 10.8656 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 = -3.05645418895 -3.05651338736 -3.05651338736 Force two-norm initial, final = 0.0170845 2.16271e-09 Force max component initial, final = 0.0147368 5.69393e-10 Final line search alpha, max atom move = 0.5 2.84696e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.616 | 10.616 | 10.616 | 0.0 | 97.70 Neigh | 0.012157 | 0.012157 | 0.012157 | 0.0 | 0.11 Comm | 0.062462 | 0.062462 | 0.062462 | 0.0 | 0.57 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.01 Other | | 0.1743 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147530 ave 147530 max 147530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147530 Ave neighs/atom = 1271.81 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 : 1510371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510371 -3.0574668 -3.0574668 -3.4325242 4.1248591 -4.8568503 -9.5655813 -3.0574668 0 1510400 -3.05751 -3.05751 -0.47191625 -0.887174 -0.098070258 -0.43050449 -3.05751 0 1510500 -3.0575148 -3.0575148 0.11618488 -0.32546218 0.33136232 0.34265452 -3.0575148 0 1510600 -3.0575151 -3.0575151 0.069187258 0.08055161 0.11293052 0.01407965 -3.0575151 0 1510700 -3.0575152 -3.0575152 0.029541783 0.040881877 0.0097791028 0.037964369 -3.0575152 0 1510800 -3.0575152 -3.0575152 -0.00619644 0.00031238659 -0.0067599143 -0.012141792 -3.0575152 0 1510900 -3.0575152 -3.0575152 -5.4270378e-06 0.001114012 0.00037262788 -0.001502921 -3.0575152 0 1511000 -3.0575152 -3.0575152 5.497175e-05 8.0711502e-05 7.5476878e-05 8.7268698e-06 -3.0575152 0 1511077 -3.0575152 -3.0575152 -7.4197689e-11 -1.044826e-08 1.3196892e-08 -2.9712254e-09 -3.0575152 0 Loop time of 10.8442 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 = -3.05746682649 -3.05751518582 -3.05751518582 Force two-norm initial, final = 0.0161605 1.96914e-09 Force max component initial, final = 0.0130871 4.04808e-10 Final line search alpha, max atom move = 0.5 2.02404e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.598 | 10.598 | 10.598 | 0.0 | 97.73 Neigh | 0.008208 | 0.008208 | 0.008208 | 0.0 | 0.08 Comm | 0.062301 | 0.062301 | 0.062301 | 0.0 | 0.57 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.01 Other | | 0.1743 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147378 ave 147378 max 147378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147378 Ave neighs/atom = 1270.5 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 : 1511077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511077 -3.0581365 -3.0581365 -2.2090352 4.7122441 -5.102074 -6.2372758 -3.0581365 0 1511100 -3.0581591 -3.0581591 0.051634545 -0.27932455 0.56610076 -0.13187257 -3.0581591 0 1511200 -3.0581608 -3.0581608 -0.058136313 0.092193946 0.0096514092 -0.27625429 -3.0581608 0 1511300 -3.058161 -3.058161 -0.077243004 -0.073032464 -0.05089193 -0.10780462 -3.058161 0 1511400 -3.0581611 -3.0581611 -0.042330416 -0.053636273 -0.074993248 0.0016382727 -3.0581611 0 1511500 -3.0581612 -3.0581612 -0.010056246 -0.010137247 -0.0074979001 -0.012533593 -3.0581612 0 1511600 -3.0581612 -3.0581612 -0.0042763256 -0.0098672624 -0.0098708929 0.0069091786 -3.0581612 0 1511700 -3.0581612 -3.0581612 -0.0050746669 -0.0021208134 -0.0064531047 -0.0066500825 -3.0581612 0 1511800 -3.0581612 -3.0581612 0.00066087868 0.0021313828 -0.00020584929 5.7102558e-05 -3.0581612 0 1511818 -3.0581612 -3.0581612 1.3182291e-06 -1.7429959e-06 7.0082206e-05 -6.4384522e-05 -3.0581612 0 Loop time of 11.3178 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05813650541 -3.05816116085 -3.05816116085 Force two-norm initial, final = 0.0130353 3.45421e-07 Force max component initial, final = 0.00853171 9.58681e-08 Final line search alpha, max atom move = 0.5 4.79341e-08 Iterations, force evaluations = 741 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.061 | 11.061 | 11.061 | 0.0 | 97.74 Neigh | 0.0081589 | 0.0081589 | 0.0081589 | 0.0 | 0.07 Comm | 0.064798 | 0.064798 | 0.064798 | 0.0 | 0.57 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.01 Other | | 0.1824 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 1511818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511818 -3.0581932 -3.0581932 -0.083810079 5.1362758 -4.9583601 -0.42934597 -3.0581932 0 1511900 -3.0582025 -3.0582025 -0.01177874 -0.099372846 0.062875996 0.001160631 -3.0582025 0 1512000 -3.0582028 -3.0582028 0.012797824 0.016932988 0.030368005 -0.0089075212 -3.0582028 0 1512100 -3.0582028 -3.0582028 0.0002617241 0.00027791713 0.0050877105 -0.0045804553 -3.0582028 0 1512159 -3.0582028 -3.0582028 -0.00029203864 -0.00079943992 -0.00027015382 0.00019347783 -3.0582028 0 Loop time of 5.23993 on 1 procs for 341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05819320728 -3.05820281731 -3.05820281731 Force two-norm initial, final = 0.0099091 1.23295e-06 Force max component initial, final = 0.00702475 1.09312e-06 Final line search alpha, max atom move = 1 1.09312e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1253 | 5.1253 | 5.1253 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029883 | 0.029883 | 0.029883 | 0.0 | 0.57 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Other | | 0.08432 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147242 ave 147242 max 147242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147242 Ave neighs/atom = 1269.33 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 : 1512159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512159 -3.0574389 -3.0574389 2.762746 5.2005074 -4.3568095 7.4445401 -3.0574389 0 1512200 -3.0574752 -3.0574752 0.015242387 -0.069582463 0.14487053 -0.029560911 -3.0574752 0 1512300 -3.0574763 -3.0574763 -0.0028448347 -0.024755651 0.032838234 -0.016617087 -3.0574763 0 1512400 -3.0574764 -3.0574764 -0.011450216 -0.012338094 -0.0027139452 -0.019298608 -3.0574764 0 1512500 -3.0574764 -3.0574764 -0.00025197324 -0.00040506513 -0.00057830827 0.00022745367 -3.0574764 0 1512520 -3.0574764 -3.0574764 5.8503599e-08 5.0893246e-06 -4.3135446e-06 -6.0026921e-07 -3.0574764 0 Loop time of 5.52191 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 = -3.05743894248 -3.0574764071 -3.0574764071 Force two-norm initial, final = 0.0142117 8.17192e-08 Force max component initial, final = 0.0101816 1.83231e-08 Final line search alpha, max atom move = 0.5 9.16157e-09 Iterations, force evaluations = 361 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3967 | 5.3967 | 5.3967 | 0.0 | 97.73 Neigh | 0.0040779 | 0.0040779 | 0.0040779 | 0.0 | 0.07 Comm | 0.031874 | 0.031874 | 0.031874 | 0.0 | 0.58 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.01 Other | | 0.08876 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147222 ave 147222 max 147222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147222 Ave neighs/atom = 1269.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512520 -3.0558759 -3.0558759 5.7574243 4.7533566 -3.4303165 15.949233 -3.0558759 0 1512600 -3.0559952 -3.0559952 0.031928775 0.20667073 -0.23852813 0.12764373 -3.0559952 0 1512700 -3.0559961 -3.0559961 0.046599044 -0.030522416 0.14244861 0.027870936 -3.0559961 0 1512800 -3.0559963 -3.0559963 0.01064256 0.082387672 -0.023155903 -0.02730409 -3.0559963 0 1512900 -3.0559964 -3.0559964 -0.024539999 -0.043934714 -0.00020315671 -0.029482126 -3.0559964 0 1513000 -3.0559964 -3.0559964 -0.0055610698 -0.011257108 -0.0012922344 -0.0041338669 -3.0559964 0 1513100 -3.0559964 -3.0559964 -0.0014065267 -0.0028382556 0.00059923042 -0.001980555 -3.0559964 0 1513200 -3.0559964 -3.0559964 -0.00029074912 -0.00036617371 -0.00024598816 -0.00026008549 -3.0559964 0 1513300 -3.0559964 -3.0559964 4.1683682e-05 5.6550039e-05 6.4316345e-05 4.1846614e-06 -3.0559964 0 1513400 -3.0559964 -3.0559964 6.7768717e-05 -7.7632111e-06 0.00014738286 6.3686499e-05 -3.0559964 0 1513500 -3.0559964 -3.0559964 2.960087e-05 2.0808081e-05 6.4189553e-06 6.1575574e-05 -3.0559964 0 1513577 -3.0559964 -3.0559964 -3.9472157e-10 1.589944e-08 -9.2705649e-09 -7.8130393e-09 -3.0559964 0 Loop time of 16.2214 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 = -3.05587594724 -3.05599636501 -3.05599636501 Force two-norm initial, final = 0.0241239 1.59643e-09 Force max component initial, final = 0.0218166 3.44974e-10 Final line search alpha, max atom move = 0.5 1.72487e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.858 | 15.858 | 15.858 | 0.0 | 97.76 Neigh | 0.0081789 | 0.0081789 | 0.0081789 | 0.0 | 0.05 Comm | 0.092658 | 0.092658 | 0.092658 | 0.0 | 0.57 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.01 Other | | 0.2613 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 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 : 1513577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513577 -3.0537277 -3.0537277 8.1610739 3.7606928 -2.3821322 23.104661 -3.0537277 0 1513600 -3.0539339 -3.0539339 -2.7544283 -4.6456331 -1.6051037 -2.0125482 -3.0539339 0 1513700 -3.053953 -3.053953 0.071062258 -0.014953116 -0.070440332 0.29858022 -3.053953 0 1513800 -3.0539532 -3.0539532 0.004483572 0.012506922 -0.021771332 0.022715126 -3.0539532 0 1513900 -3.0539532 -3.0539532 0.019494308 0.013954514 0.043682535 0.00084587426 -3.0539532 0 1514000 -3.0539532 -3.0539532 0.0012613598 0.0018718926 0.0012148759 0.00069731102 -3.0539532 0 1514100 -3.0539532 -3.0539532 1.1301674e-05 2.2685858e-07 -6.4827372e-08 3.3742989e-05 -3.0539532 0 1514200 -3.0539532 -3.0539532 -1.8078925e-07 1.3670387e-06 1.0553009e-06 -2.9647074e-06 -3.0539532 0 1514288 -3.0539532 -3.0539532 3.7753426e-09 1.7702523e-07 7.3980972e-08 -2.3968018e-07 -3.0539532 0 Loop time of 10.8496 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 = -3.05372767566 -3.05395323992 -3.05395323992 Force two-norm initial, final = 0.0334267 6.34104e-10 Force max component initial, final = 0.0316144 3.27923e-10 Final line search alpha, max atom move = 0.5 1.63962e-10 Iterations, force evaluations = 711 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.596 | 10.596 | 10.596 | 0.0 | 97.67 Neigh | 0.014145 | 0.014145 | 0.014145 | 0.0 | 0.13 Comm | 0.062998 | 0.062998 | 0.062998 | 0.0 | 0.58 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.01 Other | | 0.1752 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147102 ave 147102 max 147102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147102 Ave neighs/atom = 1268.12 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514288 -3.0513119 -3.0513119 9.5722821 2.5211289 -1.4563655 27.652083 -3.0513119 0 1514300 -3.0515582 -3.0515582 -0.13119625 -0.53188918 -1.697614 1.8359144 -3.0515582 0 1514400 -3.0516124 -3.0516124 0.51772246 0.8489617 0.51773721 0.18646846 -3.0516124 0 1514500 -3.0516153 -3.0516153 0.075508722 0.10999242 0.077183256 0.039350488 -3.0516153 0 1514600 -3.0516154 -3.0516154 0.081854952 0.099699186 0.1071684 0.038697271 -3.0516154 0 1514700 -3.0516154 -3.0516154 0.050332186 0.067458017 0.020510917 0.063027623 -3.0516154 0 1514800 -3.0516154 -3.0516154 0.002055221 0.0062867232 -0.0058424429 0.0057213828 -3.0516154 0 1514900 -3.0516154 -3.0516154 -0.00019566809 0.00026720342 -0.0011364564 0.00028224867 -3.0516154 0 1514994 -3.0516154 -3.0516154 1.2603444e-09 2.8500076e-09 3.545854e-08 -3.4527514e-08 -3.0516154 0 Loop time of 10.8241 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 = -3.05131186584 -3.05161544528 -3.05161544528 Force two-norm initial, final = 0.0394894 2.92589e-09 Force max component initial, final = 0.0378541 6.18547e-10 Final line search alpha, max atom move = 0.5 3.09274e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.57 | 10.57 | 10.57 | 0.0 | 97.66 Neigh | 0.016372 | 0.016372 | 0.016372 | 0.0 | 0.15 Comm | 0.062538 | 0.062538 | 0.062538 | 0.0 | 0.58 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.01 Other | | 0.174 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147002 ave 147002 max 147002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147002 Ave neighs/atom = 1267.26 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 : 1514994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514994 -3.0488942 -3.0488942 9.9531344 1.2923066 -0.77861407 29.34571 -3.0488942 0 1515000 -3.0491174 -3.0491174 -1.0523127 0.63048458 -0.14269769 -3.6447249 -3.0491174 0 1515100 -3.0492238 -3.0492238 -0.05952479 -0.16286171 -0.10075806 0.085045401 -3.0492238 0 1515200 -3.0492241 -3.0492241 0.0032630372 0.013026334 0.0074506514 -0.010687874 -3.0492241 0 1515300 -3.0492241 -3.0492241 0.0049799735 -0.0022188996 0.0022182579 0.014940562 -3.0492241 0 1515400 -3.0492242 -3.0492242 0.030543906 0.046155289 0.039748476 0.0057279527 -3.0492242 0 1515500 -3.0492242 -3.0492242 0.020470634 0.02257098 0.022753356 0.016087565 -3.0492242 0 1515600 -3.0492242 -3.0492242 0.0030928713 0.0019948021 0.002902785 0.0043810267 -3.0492242 0 1515700 -3.0492242 -3.0492242 -2.4888274e-05 -9.7207624e-05 5.8925515e-05 -3.6382714e-05 -3.0492242 0 1515800 -3.0492242 -3.0492242 -2.427136e-07 -1.2779759e-05 -8.2718517e-06 2.032347e-05 -3.0492242 0 1515900 -3.0492242 -3.0492242 5.3927147e-07 9.6067403e-07 5.7289994e-07 8.4240444e-08 -3.0492242 0 1515920 -3.0492242 -3.0492242 2.3754878e-06 3.0553424e-06 1.4739752e-06 2.5971457e-06 -3.0492242 0 Loop time of 14.1313 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 = -3.04889415004 -3.04922415874 -3.04922415874 Force two-norm initial, final = 0.0417175 5.86749e-09 Force max component initial, final = 0.0401947 4.18787e-09 Final line search alpha, max atom move = 1 4.18787e-09 Iterations, force evaluations = 926 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.809 | 13.809 | 13.809 | 0.0 | 97.72 Neigh | 0.012286 | 0.012286 | 0.012286 | 0.0 | 0.09 Comm | 0.081296 | 0.081296 | 0.081296 | 0.0 | 0.58 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.01 Other | | 0.2274 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146930 ave 146930 max 146930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146930 Ave neighs/atom = 1266.64 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 : 1515920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515920 -3.0466338 -3.0466338 9.5863369 0.27735078 -0.32771658 28.809377 -3.0466338 0 1516000 -3.046943 -3.046943 -1.249635 -0.43308478 -2.1812446 -1.1345757 -3.046943 0 1516100 -3.0469455 -3.0469455 0.024882565 0.2482159 -0.081048413 -0.092519796 -3.0469455 0 1516200 -3.0469456 -3.0469456 0.019063325 0.070502411 0.0093308423 -0.02264328 -3.0469456 0 1516300 -3.0469457 -3.0469457 -0.012833324 -0.013236764 -0.014040992 -0.011222217 -3.0469457 0 1516400 -3.0469457 -3.0469457 0.014736105 0.017795017 0.016785193 0.009628106 -3.0469457 0 1516500 -3.0469457 -3.0469457 -0.0025655309 -0.0022670455 -0.0021838308 -0.0032457164 -3.0469457 0 1516549 -3.0469457 -3.0469457 -0.00039579809 -0.00036872028 -0.00034482578 -0.00047384819 -3.0469457 0 Loop time of 9.61345 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04663377699 -3.04694565848 -3.04694565848 Force two-norm initial, final = 0.0408884 9.91727e-07 Force max component initial, final = 0.0394836 6.4938e-07 Final line search alpha, max atom move = 1 6.4938e-07 Iterations, force evaluations = 629 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3865 | 9.3865 | 9.3865 | 0.0 | 97.64 Neigh | 0.016154 | 0.016154 | 0.016154 | 0.0 | 0.17 Comm | 0.055545 | 0.055545 | 0.055545 | 0.0 | 0.58 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.01 Other | | 0.1544 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15287 ave 15287 max 15287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146822 ave 146822 max 146822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146822 Ave neighs/atom = 1265.71 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 : 1516549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516549 -3.0446059 -3.0446059 8.785278 -0.41613111 -0.064122772 26.836088 -3.0446059 0 1516600 -3.0448687 -3.0448687 -2.3026956 -1.6341465 -1.6823097 -3.5916305 -3.0448687 0 1516700 -3.0448741 -3.0448741 -0.041026321 -0.066032427 -0.030527696 -0.026518841 -3.0448741 0 1516800 -3.0448742 -3.0448742 -0.010972883 -0.0072163854 -0.021187067 -0.0045151981 -3.0448742 0 1516900 -3.0448742 -3.0448742 -0.00010230813 -0.00017099394 -0.00010913088 -2.6799579e-05 -3.0448742 0 1516904 -3.0448742 -3.0448742 -6.39389e-07 -1.9119443e-06 1.1596371e-06 -1.1658599e-06 -3.0448742 0 Loop time of 5.46104 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 = -3.04460588697 -3.04487420507 -3.04487420507 Force two-norm initial, final = 0.0380715 1.19384e-07 Force max component initial, final = 0.0368012 2.68149e-08 Final line search alpha, max atom move = 0.5 1.34075e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3285 | 5.3285 | 5.3285 | 0.0 | 97.57 Neigh | 0.012173 | 0.012173 | 0.012173 | 0.0 | 0.22 Comm | 0.031677 | 0.031677 | 0.031677 | 0.0 | 0.58 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Other | | 0.0882 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146638 ave 146638 max 146638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146638 Ave neighs/atom = 1264.12 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 : 1516904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516904 -3.0428374 -3.0428374 7.7458486 -0.8523355 0.065083534 24.024798 -3.0428374 0 1517000 -3.0430497 -3.0430497 0.223204 -1.2998713 -0.17005515 2.1395384 -3.0430497 0 1517100 -3.0430525 -3.0430525 -0.081843569 -0.18910293 0.083353219 -0.139781 -3.0430525 0 1517200 -3.0430527 -3.0430527 -0.018738842 0.073359502 -0.090805679 -0.038770348 -3.0430527 0 1517300 -3.0430527 -3.0430527 0.043629776 -0.019960328 0.096253877 0.054595778 -3.0430527 0 1517400 -3.0430527 -3.0430527 0.010298726 -0.0044383755 0.017351572 0.01798298 -3.0430527 0 1517500 -3.0430527 -3.0430527 0.00032085939 -0.00012278583 0.00032391979 0.00076144421 -3.0430527 0 1517600 -3.0430527 -3.0430527 6.153017e-06 -2.2093902e-06 8.4907217e-06 1.2177719e-05 -3.0430527 0 1517700 -3.0430527 -3.0430527 2.1902721e-06 -2.1904736e-07 4.3076047e-06 2.4822589e-06 -3.0430527 0 1517800 -3.0430527 -3.0430527 1.7748706e-08 2.1972914e-08 -7.484452e-09 3.8757657e-08 -3.0430527 0 1517900 -3.0430527 -3.0430527 2.8218655e-10 2.2029886e-09 -5.6481621e-10 -7.9161279e-10 -3.0430527 0 1517942 -3.0430527 -3.0430527 -8.7698794e-13 2.8196934e-11 -3.1466917e-11 6.3901953e-13 -3.0430527 0 Loop time of 15.8652 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 = -3.04283740049 -3.04305272846 -3.04305272846 Force two-norm initial, final = 0.0340895 6.88091e-14 Force max component initial, final = 0.0329648 4.31963e-14 Final line search alpha, max atom move = 1 4.31963e-14 Iterations, force evaluations = 1038 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.504 | 15.504 | 15.504 | 0.0 | 97.73 Neigh | 0.012611 | 0.012611 | 0.012611 | 0.0 | 0.08 Comm | 0.091265 | 0.091265 | 0.091265 | 0.0 | 0.58 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.01 Other | | 0.2556 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146554 ave 146554 max 146554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146554 Ave neighs/atom = 1263.4 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 : 1517942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517942 -3.0413306 -3.0413306 6.6134677 -1.0962738 0.12196954 20.814707 -3.0413306 0 1518000 -3.0414858 -3.0414858 0.88782486 1.6495653 0.37501214 0.63889712 -3.0414858 0 1518100 -3.041493 -3.041493 -0.060273648 -0.2510808 0.28215379 -0.21189393 -3.041493 0 1518200 -3.0414937 -3.0414937 -0.011420056 0.1051901 -0.10521202 -0.034238248 -3.0414937 0 1518300 -3.0414937 -3.0414937 -0.0059732328 -0.015451336 0.010232379 -0.012700741 -3.0414937 0 1518400 -3.0414937 -3.0414937 0.0015248667 -0.016343557 -0.004626952 0.025545109 -3.0414937 0 1518500 -3.0414937 -3.0414937 -0.00034186017 -0.00056397321 -0.00074917279 0.0002875655 -3.0414937 0 1518600 -3.0414937 -3.0414937 -0.00018132584 -0.00016239839 -0.00020213742 -0.00017944171 -3.0414937 0 1518646 -3.0414937 -3.0414937 4.7902866e-07 -1.0153717e-07 -1.3798978e-06 2.9185209e-06 -3.0414937 0 Loop time of 10.7591 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 = -3.04133059544 -3.0414937097 -3.0414937097 Force two-norm initial, final = 0.0295517 6.28358e-09 Force max component initial, final = 0.0285752 4.00662e-09 Final line search alpha, max atom move = 0.5 2.00331e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.512 | 10.512 | 10.512 | 0.0 | 97.71 Neigh | 0.01025 | 0.01025 | 0.01025 | 0.0 | 0.10 Comm | 0.062103 | 0.062103 | 0.062103 | 0.0 | 0.58 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.01 Other | | 0.1735 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146578 ave 146578 max 146578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146578 Ave neighs/atom = 1263.6 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 : 1518646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518646 -3.0400771 -3.0400771 5.5023474 -1.1455188 0.13731129 17.51525 -3.0400771 0 1518700 -3.0401884 -3.0401884 0.0041873315 0.077594252 -0.46885037 0.40381811 -3.0401884 0 1518800 -3.0401939 -3.0401939 0.0011515721 0.0044609516 0.010025618 -0.011031854 -3.0401939 0 1518900 -3.0401939 -3.0401939 -0.011110491 -0.023494357 -0.013852584 0.0040154668 -3.0401939 0 1519000 -3.0401939 -3.0401939 -1.4865501e-06 -1.1809808e-06 -2.1894366e-06 -1.0892328e-06 -3.0401939 0 1519100 -3.0401939 -3.0401939 3.2126206e-05 2.2191132e-05 1.7804963e-05 5.6382523e-05 -3.0401939 0 1519200 -3.0401939 -3.0401939 3.8839349e-05 2.8161893e-05 3.1692255e-05 5.6663898e-05 -3.0401939 0 1519300 -3.0401939 -3.0401939 2.5321232e-05 2.3438867e-05 2.2729326e-05 2.9795502e-05 -3.0401939 0 1519352 -3.0401939 -3.0401939 9.4004559e-09 1.1425632e-06 -1.3258706e-06 2.1150881e-07 -3.0401939 0 Loop time of 10.801 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 = -3.04007709251 -3.04019394155 -3.04019394155 Force two-norm initial, final = 0.0248817 1.06358e-08 Force max component initial, final = 0.0240568 2.10804e-09 Final line search alpha, max atom move = 0.5 1.05402e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.546 | 10.546 | 10.546 | 0.0 | 97.64 Neigh | 0.016186 | 0.016186 | 0.016186 | 0.0 | 0.15 Comm | 0.063056 | 0.063056 | 0.063056 | 0.0 | 0.58 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.01 Other | | 0.1748 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146570 ave 146570 max 146570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146570 Ave neighs/atom = 1263.53 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 : 1519352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519352 -3.039065 -3.039065 4.4594718 -1.0439562 0.14038579 14.281986 -3.039065 0 1519400 -3.0391409 -3.0391409 -0.047400573 0.13430854 -0.086097135 -0.19041312 -3.0391409 0 1519500 -3.0391431 -3.0391431 -0.12780967 -0.28587942 -0.21519714 0.11764756 -3.0391431 0 1519600 -3.0391434 -3.0391434 0.094881577 0.082417999 0.10639526 0.09583147 -3.0391434 0 1519700 -3.0391435 -3.0391435 -0.012696193 0.035477746 -0.020015326 -0.053550999 -3.0391435 0 1519800 -3.0391436 -3.0391436 -0.00014228613 -0.0010872499 5.0740993e-05 0.00060965051 -3.0391436 0 1519900 -3.0391436 -3.0391436 -3.6190878e-05 -0.00015485383 0.00021847613 -0.00017219493 -3.0391436 0 1519975 -3.0391436 -3.0391436 2.0622475e-06 6.8602688e-06 -2.0389765e-05 1.9716239e-05 -3.0391436 0 Loop time of 9.51373 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03906502156 -3.03914359776 -3.03914359776 Force two-norm initial, final = 0.0202946 4.02859e-08 Force max component initial, final = 0.0196238 2.80245e-08 Final line search alpha, max atom move = 1 2.80245e-08 Iterations, force evaluations = 623 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2903 | 9.2903 | 9.2903 | 0.0 | 97.65 Neigh | 0.014327 | 0.014327 | 0.014327 | 0.0 | 0.15 Comm | 0.054919 | 0.054919 | 0.054919 | 0.0 | 0.58 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.01 Other | | 0.1534 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146492 ave 146492 max 146492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146492 Ave neighs/atom = 1262.86 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519975 -3.0382826 -3.0382826 3.4190559 -0.89501942 0.10844956 11.043737 -3.0382826 0 1520000 -3.0383277 -3.0383277 -1.2386757 -1.7468508 -0.41923697 -1.5499393 -3.0383277 0 1520100 -3.0383308 -3.0383308 0.079721808 0.10194367 0.19389754 -0.056675781 -3.0383308 0 1520200 -3.0383308 -3.0383308 0.0058420663 0.013271546 -0.028242829 0.032497482 -3.0383308 0 1520300 -3.0383309 -3.0383309 -0.039634048 -0.0071077232 -0.05029442 -0.061500002 -3.0383309 0 1520400 -3.0383309 -3.0383309 -0.0012900867 0.0005226153 0.0010968312 -0.0054897066 -3.0383309 0 1520500 -3.0383309 -3.0383309 -0.0023527353 -0.0022435762 -0.0020872967 -0.0027273331 -3.0383309 0 1520600 -3.0383309 -3.0383309 -2.7571218e-05 -5.3811587e-05 -5.3921684e-05 2.5019616e-05 -3.0383309 0 1520686 -3.0383309 -3.0383309 -2.3438637e-07 1.1189704e-06 1.5264414e-06 -3.3485709e-06 -3.0383309 0 Loop time of 10.83 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 = -3.03828263895 -3.0383308656 -3.0383308656 Force two-norm initial, final = 0.0157065 6.33253e-09 Force max component initial, final = 0.0151795 4.60259e-09 Final line search alpha, max atom move = 0.5 2.30129e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.584 | 10.584 | 10.584 | 0.0 | 97.73 Neigh | 0.0079739 | 0.0079739 | 0.0079739 | 0.0 | 0.07 Comm | 0.062318 | 0.062318 | 0.062318 | 0.0 | 0.58 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.01 Other | | 0.1747 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146400 ave 146400 max 146400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146400 Ave neighs/atom = 1262.07 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 : 1520686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520686 -3.0377189 -3.0377189 2.4442269 -0.69354492 0.080921508 7.9453041 -3.0377189 0 1520700 -3.0377395 -3.0377395 -0.22279201 -0.35078806 -0.6619665 0.34437854 -3.0377395 0 1520800 -3.0377446 -3.0377446 -0.088033993 -0.23302484 -0.095864503 0.064787362 -3.0377446 0 1520900 -3.0377447 -3.0377447 -0.039262681 -0.10887011 -0.038320843 0.029402911 -3.0377447 0 1521000 -3.0377447 -3.0377447 -0.0023004853 -0.0071685281 -0.0020158938 0.002282966 -3.0377447 0 1521100 -3.0377447 -3.0377447 -0.00015630806 -0.0011030761 0.00098758114 -0.00035342926 -3.0377447 0 1521200 -3.0377447 -3.0377447 -1.1843409e-05 -0.00013557199 0.00017916571 -7.9123944e-05 -3.0377447 0 1521300 -3.0377447 -3.0377447 1.4141611e-05 6.8041581e-06 4.665299e-05 -1.1032316e-05 -3.0377447 0 1521390 -3.0377447 -3.0377447 -5.0123084e-07 1.8521025e-06 -2.3580116e-06 -9.9778339e-07 -3.0377447 0 Loop time of 10.7408 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 = -3.03771887602 -3.03774473858 -3.03774473858 Force two-norm initial, final = 0.0113117 6.0868e-09 Force max component initial, final = 0.0109236 3.24248e-09 Final line search alpha, max atom move = 0.5 1.62124e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.496 | 10.496 | 10.496 | 0.0 | 97.72 Neigh | 0.0079339 | 0.0079339 | 0.0079339 | 0.0 | 0.07 Comm | 0.062096 | 0.062096 | 0.062096 | 0.0 | 0.58 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.01 Other | | 0.1742 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146329 ave 146329 max 146329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146329 Ave neighs/atom = 1261.46 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 : 1521390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521390 -3.0373654 -3.0373654 1.522517 -0.44423443 0.034923951 4.9768614 -3.0373654 0 1521400 -3.0373739 -3.0373739 -0.81409965 0.25002514 -0.75525236 -1.9370717 -3.0373739 0 1521500 -3.0373763 -3.0373763 0.0011249369 0.0076439768 0.0090032188 -0.013272385 -3.0373763 0 1521600 -3.0373763 -3.0373763 -0.00014597399 0.0037215626 0.0068445476 -0.011004032 -3.0373763 0 1521700 -3.0373763 -3.0373763 0.00010332681 -0.0002347611 0.0021177596 -0.0015730181 -3.0373763 0 1521800 -3.0373763 -3.0373763 2.9621468e-05 2.9500665e-05 -6.0981459e-05 0.0001203452 -3.0373763 0 1521875 -3.0373763 -3.0373763 -1.741908e-05 -4.1400302e-05 -4.6691723e-05 3.5834784e-05 -3.0373763 0 Loop time of 7.38396 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03736542568 -3.03737631909 -3.03737631909 Force two-norm initial, final = 0.00709828 1.00625e-07 Force max component initial, final = 0.00684376 6.42137e-08 Final line search alpha, max atom move = 1 6.42137e-08 Iterations, force evaluations = 485 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2215 | 7.2215 | 7.2215 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042303 | 0.042303 | 0.042303 | 0.0 | 0.57 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.01 Other | | 0.1195 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146349 ave 146349 max 146349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146349 Ave neighs/atom = 1261.63 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 : 1521875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521875 -3.037217 -3.037217 0.64187795 -0.19410742 0.013423197 2.1063181 -3.037217 0 1521900 -3.0372194 -3.0372194 0.2692857 -0.1920847 0.32757926 0.67236255 -3.0372194 0 1522000 -3.0372198 -3.0372198 -0.052117453 0.0045428414 -0.022254511 -0.13864069 -3.0372198 0 1522100 -3.0372198 -3.0372198 0.0013103722 0.0016163156 -0.004428405 0.006743206 -3.0372198 0 1522200 -3.0372198 -3.0372198 -4.7229368e-05 -4.0284095e-05 7.8122115e-05 -0.00017952612 -3.0372198 0 1522300 -3.0372198 -3.0372198 8.3155182e-05 0.00010376475 0.0001044686 4.1232196e-05 -3.0372198 0 1522400 -3.0372198 -3.0372198 1.7209032e-06 2.6005131e-06 2.5001078e-06 6.208879e-08 -3.0372198 0 1522500 -3.0372198 -3.0372198 8.2919418e-07 1.1902515e-06 1.203178e-06 9.4153029e-08 -3.0372198 0 1522513 -3.0372198 -3.0372198 -5.6974975e-07 -7.4623956e-07 -7.5427844e-07 -2.0873125e-07 -3.0372198 0 Loop time of 9.71552 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 = -3.03721700717 -3.0372198026 -3.0372198026 Force two-norm initial, final = 0.00304343 1.51692e-09 Force max component initial, final = 0.00289679 1.0374e-09 Final line search alpha, max atom move = 1 1.0374e-09 Iterations, force evaluations = 638 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5021 | 9.5021 | 9.5021 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055561 | 0.055561 | 0.055561 | 0.0 | 0.57 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.01 Other | | 0.157 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146330 ave 146330 max 146330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146330 Ave neighs/atom = 1261.47 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 : 1522513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522513 -3.0372716 -3.0372716 -0.20231266 0.079059362 -0.0087659644 -0.67723136 -3.0372716 0 1522600 -3.0372727 -3.0372727 0.042307912 0.06832224 0.03720084 0.021400655 -3.0372727 0 1522700 -3.0372727 -3.0372727 -0.0014450218 -0.0016153406 -0.0011323946 -0.0015873301 -3.0372727 0 1522800 -3.0372727 -3.0372727 0.00021280147 0.00019757265 0.0003428449 9.7986855e-05 -3.0372727 0 1522866 -3.0372727 -3.0372727 1.2170413e-07 2.4148307e-06 -2.8506286e-06 8.0091029e-07 -3.0372727 0 Loop time of 5.41004 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03727155435 -3.03727274768 -3.03727274768 Force two-norm initial, final = 0.00109898 1.07199e-08 Force max component initial, final = 0.000931436 3.92057e-09 Final line search alpha, max atom move = 0.5 1.96029e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.291 | 5.291 | 5.291 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03099 | 0.03099 | 0.03099 | 0.0 | 0.57 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.01 Other | | 0.0876 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146313 ave 146313 max 146313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146313 Ave neighs/atom = 1261.32 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 : 1522866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522866 -3.03753 -3.03753 -1.0470402 0.31126162 -0.048805863 -3.4035764 -3.03753 0 1522900 -3.0375356 -3.0375356 0.078417885 0.081275292 0.09571747 0.058260892 -3.0375356 0 1523000 -3.0375358 -3.0375358 0.0016338792 -0.0092379647 -0.00064823437 0.014787837 -3.0375358 0 1523100 -3.0375358 -3.0375358 -0.00036422953 -0.00097270419 -0.00089087247 0.00077088808 -3.0375358 0 1523200 -3.0375358 -3.0375358 -0.00064026263 -0.00079439027 -0.00076988001 -0.00035651761 -3.0375358 0 1523221 -3.0375358 -3.0375358 -8.8852718e-06 -1.4527478e-05 -5.6663909e-06 -6.4619467e-06 -3.0375358 0 Loop time of 5.40329 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 = -3.03752995278 -3.03753582604 -3.03753582604 Force two-norm initial, final = 0.00486678 2.96662e-07 Force max component initial, final = 0.00468105 8.1503e-08 Final line search alpha, max atom move = 0.5 4.07515e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2845 | 5.2845 | 5.2845 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030942 | 0.030942 | 0.030942 | 0.0 | 0.57 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.01 Other | | 0.08735 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146309 ave 146309 max 146309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146309 Ave neighs/atom = 1261.28 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 : 1523221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523221 -3.0379964 -3.0379964 -1.871045 0.53853697 -0.082966445 -6.0687057 -3.0379964 0 1523300 -3.0380126 -3.0380126 0.11865129 -0.11849771 0.015443602 0.45900797 -3.0380126 0 1523400 -3.0380131 -3.0380131 0.0069235545 -0.054326427 -0.032844825 0.10794192 -3.0380131 0 1523500 -3.0380132 -3.0380132 -0.0078147493 -0.032920776 -0.032048341 0.04152487 -3.0380132 0 1523600 -3.0380132 -3.0380132 0.0010243744 0.0014686029 0.00061852765 0.00098599264 -3.0380132 0 1523700 -3.0380132 -3.0380132 0.00015148188 0.00054095644 -0.0010086316 0.00092212076 -3.0380132 0 1523800 -3.0380132 -3.0380132 0.00024490623 0.00019640806 0.0003319917 0.00020631894 -3.0380132 0 1523900 -3.0380132 -3.0380132 8.8814738e-06 5.0946444e-05 5.4528715e-05 -7.8830737e-05 -3.0380132 0 1523928 -3.0380132 -3.0380132 -8.6571117e-10 5.8218586e-08 -2.3166833e-07 1.7085262e-07 -3.0380132 0 Loop time of 10.9026 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 = -3.03799640672 -3.03801318576 -3.03801318576 Force two-norm initial, final = 0.00864223 1.47341e-08 Force max component initial, final = 0.00834576 3.81391e-09 Final line search alpha, max atom move = 0.5 1.90695e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.66 | 10.66 | 10.66 | 0.0 | 97.77 Neigh | 0.004154 | 0.004154 | 0.004154 | 0.0 | 0.04 Comm | 0.062865 | 0.062865 | 0.062865 | 0.0 | 0.58 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.01 Other | | 0.1749 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146488 ave 146488 max 146488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146488 Ave neighs/atom = 1262.83 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 : 1523928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523928 -3.0386783 -3.0386783 -2.684636 0.72626474 -0.10284083 -8.6773319 -3.0386783 0 1524000 -3.0387122 -3.0387122 0.17152839 0.14776265 0.18401213 0.18281039 -3.0387122 0 1524100 -3.0387123 -3.0387123 0.0075518393 0.0034530449 -0.0057931773 0.02499565 -3.0387123 0 1524200 -3.0387123 -3.0387123 0.0013382135 -0.00012570774 -0.00016112975 0.004301478 -3.0387123 0 1524300 -3.0387123 -3.0387123 -0.0001873407 2.7713182e-05 -0.00042351666 -0.00016621861 -3.0387123 0 1524400 -3.0387123 -3.0387123 -1.333575e-05 -5.7439347e-06 -2.1289415e-05 -1.29739e-05 -3.0387123 0 1524500 -3.0387123 -3.0387123 -1.6264519e-05 -3.0715486e-05 -2.3429942e-06 -1.5735077e-05 -3.0387123 0 1524600 -3.0387123 -3.0387123 -1.4431783e-05 -2.6227072e-05 -2.4354434e-06 -1.4632834e-05 -3.0387123 0 1524700 -3.0387123 -3.0387123 -1.8360797e-07 -1.1109382e-07 8.8034837e-09 -4.4853356e-07 -3.0387123 0 1524800 -3.0387123 -3.0387123 6.5932153e-09 -2.3569288e-07 -1.759539e-07 4.3142643e-07 -3.0387123 0 1524888 -3.0387123 -3.0387123 4.265128e-08 3.3419691e-08 4.535859e-08 4.9175559e-08 -3.0387123 0 Loop time of 14.6351 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 = -3.03867832298 -3.03871230757 -3.03871230757 Force two-norm initial, final = 0.0123423 1.10531e-10 Force max component initial, final = 0.0119313 6.76158e-11 Final line search alpha, max atom move = 1 6.76158e-11 Iterations, force evaluations = 960 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.309 | 14.309 | 14.309 | 0.0 | 97.77 Neigh | 0.004041 | 0.004041 | 0.004041 | 0.0 | 0.03 Comm | 0.084447 | 0.084447 | 0.084447 | 0.0 | 0.58 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.01 Other | | 0.2363 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146640 ave 146640 max 146640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146640 Ave neighs/atom = 1264.14 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 : 1524888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524888 -3.0395856 -3.0395856 -3.5029571 0.85378048 -0.12558658 -11.237065 -3.0395856 0 1524900 -3.0396331 -3.0396331 1.8512744 1.6776698 4.6380346 -0.76188111 -3.0396331 0 1525000 -3.0396426 -3.0396426 -0.037113398 -0.031563527 -0.042519672 -0.037256994 -3.0396426 0 1525100 -3.0396432 -3.0396432 0.062660301 0.11229511 0.035148855 0.040536937 -3.0396432 0 1525200 -3.0396432 -3.0396432 -0.016615341 -0.021832464 -0.0023743652 -0.025639195 -3.0396432 0 1525300 -3.0396432 -3.0396432 0.00045436152 0.00090114713 -0.00135982 0.0018217574 -3.0396432 0 1525400 -3.0396432 -3.0396432 0.00021225575 0.00031936884 9.7561489e-05 0.00021983693 -3.0396432 0 1525500 -3.0396432 -3.0396432 -0.00010216132 3.6208498e-05 -0.00023207595 -0.0001106165 -3.0396432 0 1525594 -3.0396432 -3.0396432 6.7850929e-09 -4.3029076e-08 4.8960332e-07 -4.2621897e-07 -3.0396432 0 Loop time of 10.756 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 = -3.03958560996 -3.03964323607 -3.03964323607 Force two-norm initial, final = 0.0159711 4.75603e-08 Force max component initial, final = 0.0154473 1.11786e-08 Final line search alpha, max atom move = 0.5 5.5893e-09 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.516 | 10.516 | 10.516 | 0.0 | 97.77 Neigh | 0.004034 | 0.004034 | 0.004034 | 0.0 | 0.04 Comm | 0.061799 | 0.061799 | 0.061799 | 0.0 | 0.57 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.01 Other | | 0.1736 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146672 ave 146672 max 146672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146672 Ave neighs/atom = 1264.41 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 : 1525594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525594 -3.0407299 -3.0407299 -4.32776 0.92623758 -0.13875595 -13.770762 -3.0407299 0 1525600 -3.0407888 -3.0407888 -0.18896281 -0.20207355 -0.73754415 0.37272927 -3.0407888 0 1525700 -3.0408171 -3.0408171 0.07696177 0.032862458 -0.12749467 0.32551752 -3.0408171 0 1525800 -3.0408177 -3.0408177 -0.060547517 0.0084630789 -0.019687806 -0.17041782 -3.0408177 0 1525900 -3.0408177 -3.0408177 0.08563712 0.019798015 0.10715855 0.1299548 -3.0408177 0 1526000 -3.0408177 -3.0408177 -0.00025220649 0.0001168333 -0.00017079822 -0.00070265455 -3.0408177 0 1526100 -3.0408177 -3.0408177 -3.6906603e-05 -6.1543498e-06 0.00010054945 -0.0002051149 -3.0408177 0 1526200 -3.0408177 -3.0408177 1.7881023e-06 2.0858491e-05 5.9190345e-06 -2.1413219e-05 -3.0408177 0 1526300 -3.0408177 -3.0408177 -5.392464e-07 -1.5461139e-06 3.5290003e-07 -4.2452534e-07 -3.0408177 0 1526319 -3.0408177 -3.0408177 2.0273397e-06 7.6847434e-06 6.3791689e-06 -7.9818931e-06 -3.0408177 0 Loop time of 11.0336 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04072991965 -3.04081770904 -3.04081770904 Force two-norm initial, final = 0.0195589 1.76793e-08 Force max component initial, final = 0.0189247 1.09692e-08 Final line search alpha, max atom move = 1 1.09692e-08 Iterations, force evaluations = 725 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.788 | 10.788 | 10.788 | 0.0 | 97.77 Neigh | 0.004029 | 0.004029 | 0.004029 | 0.0 | 0.04 Comm | 0.063331 | 0.063331 | 0.063331 | 0.0 | 0.57 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.01 Other | | 0.1776 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146762 ave 146762 max 146762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146762 Ave neighs/atom = 1265.19 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 : 1526319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526319 -3.0421228 -3.0421228 -5.1480829 0.91457061 -0.13363332 -16.225186 -3.0421228 0 1526400 -3.0422467 -3.0422467 0.17345029 0.059675324 0.46904083 -0.0083652678 -3.0422467 0 1526500 -3.0422469 -3.0422469 -0.0071104163 -0.025526529 -0.021714836 0.025910117 -3.0422469 0 1526600 -3.0422469 -3.0422469 0.0059523741 -0.010848297 -0.015838148 0.044543568 -3.0422469 0 1526700 -3.0422469 -3.0422469 4.9885909e-05 0.0059684829 0.0010035004 -0.0068223256 -3.0422469 0 1526800 -3.0422469 -3.0422469 -0.001279839 -0.0015180812 -0.0013404632 -0.00098097262 -3.0422469 0 1526900 -3.0422469 -3.0422469 1.7604222e-05 4.103037e-05 2.2057021e-05 -1.0274726e-05 -3.0422469 0 1527000 -3.0422469 -3.0422469 3.0584957e-08 -6.8724405e-07 -2.4630034e-08 8.0362895e-07 -3.0422469 0 1527030 -3.0422469 -3.0422469 1.8213082e-09 4.4165166e-08 1.5220712e-07 -1.9090836e-07 -3.0422469 0 Loop time of 10.8776 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 = -3.04212278548 -3.04224693076 -3.04224693076 Force two-norm initial, final = 0.0230315 4.4508e-10 Force max component initial, final = 0.0222895 2.62263e-10 Final line search alpha, max atom move = 0.5 1.31131e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.631 | 10.631 | 10.631 | 0.0 | 97.73 Neigh | 0.0080349 | 0.0080349 | 0.0080349 | 0.0 | 0.07 Comm | 0.062934 | 0.062934 | 0.062934 | 0.0 | 0.58 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.01 Other | | 0.1752 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146666 ave 146666 max 146666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146666 Ave neighs/atom = 1264.36 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 : 1527030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527030 -3.0437723 -3.0437723 -5.9597402 0.7835171 -0.10746831 -18.555269 -3.0437723 0 1527100 -3.0439313 -3.0439313 0.5052253 1.0882838 0.12379349 0.30359857 -3.0439313 0 1527200 -3.0439377 -3.0439377 0.2043056 0.30849922 0.12937228 0.1750453 -3.0439377 0 1527300 -3.043938 -3.043938 0.014470481 0.03110027 -0.05167459 0.063985763 -3.043938 0 1527400 -3.0439381 -3.0439381 0.068933487 0.083890012 0.063171263 0.059739187 -3.0439381 0 1527500 -3.0439381 -3.0439381 0.054442309 0.088926822 0.018327934 0.056072172 -3.0439381 0 1527600 -3.0439381 -3.0439381 0.0020772425 0.0014184668 0.0020813679 0.0027318929 -3.0439381 0 1527700 -3.0439381 -3.0439381 0.00018540292 0.00025029217 0.00018190587 0.00012401072 -3.0439381 0 1527746 -3.0439381 -3.0439381 1.9778164e-06 2.3647161e-06 1.225601e-06 2.343132e-06 -3.0439381 0 Loop time of 10.9172 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 = -3.04377232411 -3.0439380886 -3.0439380886 Force two-norm initial, final = 0.0263246 4.99924e-08 Force max component initial, final = 0.0254794 1.14851e-08 Final line search alpha, max atom move = 0.5 5.74256e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.669 | 10.669 | 10.669 | 0.0 | 97.73 Neigh | 0.0080547 | 0.0080547 | 0.0080547 | 0.0 | 0.07 Comm | 0.062897 | 0.062897 | 0.062897 | 0.0 | 0.58 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.01 Other | | 0.1761 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146743 ave 146743 max 146743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146743 Ave neighs/atom = 1265.03 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 : 1527746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527746 -3.0456786 -3.0456786 -6.7283342 0.49726793 -0.037809109 -20.644462 -3.0456786 0 1527800 -3.0458796 -3.0458796 -0.2183355 -0.0019800425 -0.85423712 0.20121067 -3.0458796 0 1527900 -3.0458878 -3.0458878 0.23880828 0.31355128 0.083917576 0.31895598 -3.0458878 0 1528000 -3.0458881 -3.0458881 0.070849299 0.021672344 0.16757881 0.023296742 -3.0458881 0 1528100 -3.0458882 -3.0458882 -0.0045267767 -0.0035086491 -0.0070025914 -0.0030690896 -3.0458882 0 1528200 -3.0458882 -3.0458882 0.0010730962 -0.00099201138 0.0042030559 8.2442068e-06 -3.0458882 0 1528300 -3.0458882 -3.0458882 -1.8029309e-05 0.0011315191 0.00018427675 -0.0013698838 -3.0458882 0 1528400 -3.0458882 -3.0458882 -0.00019909532 -3.9696475e-05 -0.00032648273 -0.00023110674 -3.0458882 0 1528452 -3.0458882 -3.0458882 3.7905757e-07 5.6703881e-07 -3.7318145e-07 9.4331536e-07 -3.0458882 0 Loop time of 10.8226 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 = -3.04567855196 -3.04588819983 -3.04588819983 Force two-norm initial, final = 0.0292776 4.02217e-08 Force max component initial, final = 0.0283341 8.27599e-09 Final line search alpha, max atom move = 0.5 4.138e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.573 | 10.573 | 10.573 | 0.0 | 97.69 Neigh | 0.012788 | 0.012788 | 0.012788 | 0.0 | 0.12 Comm | 0.062337 | 0.062337 | 0.062337 | 0.0 | 0.58 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.01 Other | | 0.1737 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146875 ave 146875 max 146875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146875 Ave neighs/atom = 1266.16 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 : 1528452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528452 -3.0478213 -3.0478213 -7.376569 0.054777743 0.12115268 -22.305638 -3.0478213 0 1528500 -3.0480633 -3.0480633 0.82524448 -0.29387421 0.86884067 1.900767 -3.0480633 0 1528600 -3.0480708 -3.0480708 -0.052085504 -0.11661756 -0.055019138 0.015380187 -3.0480708 0 1528700 -3.0480711 -3.0480711 -0.042588011 0.10404784 -0.074731353 -0.15708052 -3.0480711 0 1528800 -3.0480712 -3.0480712 0.029887003 0.0078643864 0.022020925 0.059775697 -3.0480712 0 1528900 -3.0480712 -3.0480712 -0.025992685 -0.023717796 -0.013740583 -0.040519675 -3.0480712 0 1529000 -3.0480713 -3.0480713 0.0082895842 0.0053502035 0.011767116 0.0077514332 -3.0480713 0 1529100 -3.0480713 -3.0480713 -0.0033445662 -0.0061632134 -0.0032942953 -0.00057618993 -3.0480713 0 1529166 -3.0480713 -3.0480713 1.3836697e-05 5.120627e-05 -4.1515292e-06 -5.5446494e-06 -3.0480713 0 Loop time of 10.9268 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 = -3.04782130631 -3.04807125114 -3.04807125114 Force two-norm initial, final = 0.0316339 5.29197e-07 Force max component initial, final = 0.0305971 1.42149e-07 Final line search alpha, max atom move = 0.5 7.10743e-08 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.671 | 10.671 | 10.671 | 0.0 | 97.66 Neigh | 0.016037 | 0.016037 | 0.016037 | 0.0 | 0.15 Comm | 0.063329 | 0.063329 | 0.063329 | 0.0 | 0.58 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.01 Other | | 0.1756 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147018 ave 147018 max 147018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147018 Ave neighs/atom = 1267.4 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 : 1529166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529166 -3.0501447 -3.0501447 -7.8049163 -0.57920723 0.38258357 -23.218125 -3.0501447 0 1529200 -3.050398 -3.050398 2.4633559 2.750291 4.2322477 0.40752905 -3.050398 0 1529300 -3.0504189 -3.0504189 -0.048100871 -0.0080827528 0.59499652 -0.73121638 -3.0504189 0 1529400 -3.0504205 -3.0504205 -0.1334505 0.050151445 -0.062547614 -0.38795533 -3.0504205 0 1529500 -3.050421 -3.050421 -0.15363679 -0.11891981 -0.079190878 -0.26279968 -3.050421 0 1529600 -3.0504212 -3.0504212 0.01445388 0.032300887 0.0072000654 0.0038606874 -3.0504212 0 1529700 -3.0504212 -3.0504212 0.026860258 0.0062692463 0.027108736 0.047202791 -3.0504212 0 1529800 -3.0504212 -3.0504212 -0.0020107046 -0.0002646931 -0.0042780639 -0.001489357 -3.0504212 0 1529870 -3.0504212 -3.0504212 -2.6269406e-05 -4.6100091e-05 -5.823711e-05 2.5528984e-05 -3.0504212 0 Loop time of 10.805 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 = -3.05014467942 -3.05042124048 -3.05042124048 Force two-norm initial, final = 0.0329539 1.41353e-07 Force max component initial, final = 0.0318301 7.97942e-08 Final line search alpha, max atom move = 0.5 3.98971e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.541 | 10.541 | 10.541 | 0.0 | 97.55 Neigh | 0.02008 | 0.02008 | 0.02008 | 0.0 | 0.19 Comm | 0.069738 | 0.069738 | 0.069738 | 0.0 | 0.65 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.01 Other | | 0.1738 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147158 ave 147158 max 147158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147158 Ave neighs/atom = 1268.6 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 : 1529870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529870 -3.0525347 -3.0525347 -7.8515945 -1.4585788 0.84011638 -22.936321 -3.0525347 0 1529900 -3.0527845 -3.0527845 0.97283772 -0.48446625 0.97969842 2.423281 -3.0527845 0 1530000 -3.0528052 -3.0528052 -0.028821283 0.41021842 0.020733685 -0.51741595 -3.0528052 0 1530100 -3.0528085 -3.0528085 0.12102658 0.0020182515 -0.23322536 0.59428686 -3.0528085 0 1530200 -3.0528095 -3.0528095 -0.16401314 -0.19980333 -0.087961636 -0.20427446 -3.0528095 0 1530300 -3.0528098 -3.0528098 -0.011336067 -0.011596029 -0.015929732 -0.0064824391 -3.0528098 0 1530400 -3.0528098 -3.0528098 -0.0014965613 -0.003290575 -0.001303978 0.00010486888 -3.0528098 0 1530500 -3.0528098 -3.0528098 1.70607e-05 3.4621921e-05 -2.2388711e-05 3.8948889e-05 -3.0528098 0 1530535 -3.0528098 -3.0528098 -1.7252178e-05 -6.5328857e-05 -3.7184979e-05 5.0757302e-05 -3.0528098 0 Loop time of 10.2167 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05253470311 -3.05280976517 -3.05280976517 Force two-norm initial, final = 0.0326389 1.24721e-07 Force max component initial, final = 0.0314249 8.9445e-08 Final line search alpha, max atom move = 1 8.9445e-08 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.981 | 9.981 | 9.981 | 0.0 | 97.69 Neigh | 0.011877 | 0.011877 | 0.011877 | 0.0 | 0.12 Comm | 0.058794 | 0.058794 | 0.058794 | 0.0 | 0.58 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.01 Other | | 0.1642 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147162 ave 147162 max 147162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147162 Ave neighs/atom = 1268.64 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 : 1530535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530535 -3.0547975 -3.0547975 -7.3118701 -2.5100089 1.5201182 -20.94572 -3.0547975 0 1530600 -3.0550263 -3.0550263 -0.14090275 -0.11682709 -0.015014833 -0.29086631 -3.0550263 0 1530700 -3.0550302 -3.0550302 -0.16445503 -0.22915731 -0.18175413 -0.082453661 -3.0550302 0 1530800 -3.0550303 -3.0550303 -0.060647897 -0.050590325 -0.14465988 0.013306516 -3.0550303 0 1530900 -3.0550304 -3.0550304 -0.001068376 -0.0016911529 0.00065579455 -0.0021697697 -3.0550304 0 1531000 -3.0550304 -3.0550304 -0.00056567233 -0.00055706027 -0.00039260993 -0.0007473468 -3.0550304 0 1531100 -3.0550304 -3.0550304 0.00010355122 8.8707198e-05 0.0001265936 9.5352844e-05 -3.0550304 0 1531200 -3.0550304 -3.0550304 -1.8931807e-05 -1.693825e-05 -2.7305279e-05 -1.2551892e-05 -3.0550304 0 1531242 -3.0550304 -3.0550304 -9.6579102e-09 7.1022503e-08 -7.7171263e-08 -2.2824971e-08 -3.0550304 0 Loop time of 10.8443 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 = -3.05479752109 -3.05503036674 -3.05503036674 Force two-norm initial, final = 0.0300218 1.08973e-09 Force max component initial, final = 0.028681 2.07803e-10 Final line search alpha, max atom move = 0.5 1.03902e-10 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.587 | 10.587 | 10.587 | 0.0 | 97.62 Neigh | 0.020049 | 0.020049 | 0.020049 | 0.0 | 0.18 Comm | 0.062855 | 0.062855 | 0.062855 | 0.0 | 0.58 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.01 Other | | 0.1738 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147246 ave 147246 max 147246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147246 Ave neighs/atom = 1269.36 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 : 1531242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531242 -3.0566655 -3.0566655 -5.9726916 -3.6217679 2.45606 -16.752367 -3.0566655 0 1531300 -3.0568127 -3.0568127 -0.32152212 -0.26008118 -0.61514984 -0.089335354 -3.0568127 0 1531400 -3.0568178 -3.0568178 -0.03982541 0.072088581 -0.12046143 -0.071103386 -3.0568178 0 1531500 -3.0568182 -3.0568182 -0.0033868809 -0.013386063 -0.059607641 0.062833061 -3.0568182 0 1531600 -3.0568183 -3.0568183 0.017349943 -0.054531533 0.084501714 0.022079649 -3.0568183 0 1531700 -3.0568183 -3.0568183 -1.0064287e-05 0.0068586298 -0.0073423121 0.00045348944 -3.0568183 0 1531800 -3.0568183 -3.0568183 0.0081087346 0.015251805 -0.0019875309 0.01106193 -3.0568183 0 1531900 -3.0568183 -3.0568183 -0.00048597003 9.5767646e-05 -0.0017248439 0.00017116612 -3.0568183 0 1532000 -3.0568183 -3.0568183 1.774536e-05 2.9183812e-06 -1.1311755e-05 6.1629453e-05 -3.0568183 0 1532019 -3.0568183 -3.0568183 4.5708966e-06 -1.5141719e-06 2.2871126e-05 -7.6442647e-06 -3.0568183 0 Loop time of 11.9429 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05666545292 -3.05681834506 -3.05681834506 Force two-norm initial, final = 0.0245707 8.57524e-08 Force max component initial, final = 0.0229273 3.12858e-08 Final line search alpha, max atom move = 0.5 1.56429e-08 Iterations, force evaluations = 777 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.674 | 11.674 | 11.674 | 0.0 | 97.74 Neigh | 0.0081182 | 0.0081182 | 0.0081182 | 0.0 | 0.07 Comm | 0.068476 | 0.068476 | 0.068476 | 0.0 | 0.57 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.01 Other | | 0.1918 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147306 ave 147306 max 147306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147306 Ave neighs/atom = 1269.88 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 : 1532019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532019 -3.0578638 -3.0578638 -3.8094529 -4.554747 3.5608086 -10.43442 -3.0578638 0 1532100 -3.0579297 -3.0579297 -0.3269609 -0.28338998 -0.064148822 -0.63334391 -3.0579297 0 1532200 -3.0579301 -3.0579301 -0.0063438863 -0.031567179 0.011339331 0.0011961892 -3.0579301 0 1532300 -3.0579301 -3.0579301 0.0042847961 0.00094350445 0.0046056118 0.0073052721 -3.0579301 0 1532400 -3.0579301 -3.0579301 -2.0125295e-05 -0.00046302121 8.56696e-05 0.00031697572 -3.0579301 0 1532439 -3.0579301 -3.0579301 2.862366e-06 0.00021972197 -8.3947002e-05 -0.00012718787 -3.0579301 0 Loop time of 6.33283 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05786380664 -3.05793008863 -3.05793008863 Force two-norm initial, final = 0.0168842 5.51159e-07 Force max component initial, final = 0.0142749 3.00553e-07 Final line search alpha, max atom move = 0.5 1.50276e-07 Iterations, force evaluations = 420 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1857 | 6.1857 | 6.1857 | 0.0 | 97.68 Neigh | 0.0082638 | 0.0082638 | 0.0082638 | 0.0 | 0.13 Comm | 0.036431 | 0.036431 | 0.036431 | 0.0 | 0.58 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.01 Other | | 0.1019 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147198 ave 147198 max 147198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147198 Ave neighs/atom = 1268.95 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 : 1532439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532439 -3.0582411 -3.0582411 -1.143333 -5.0767794 4.6093414 -2.9625608 -3.0582411 0 1532500 -3.0582554 -3.0582554 0.51000703 0.5883933 0.51059599 0.43103179 -3.0582554 0 1532600 -3.0582562 -3.0582562 0.14072248 0.12027219 0.16900464 0.13289062 -3.0582562 0 1532700 -3.0582564 -3.0582564 0.057785342 0.0090051594 0.15360783 0.010743038 -3.0582564 0 1532800 -3.0582566 -3.0582566 0.057741013 0.029763969 0.013690776 0.12976829 -3.0582566 0 1532900 -3.0582566 -3.0582566 -0.0062831357 0.0020556559 0.0074845996 -0.028389663 -3.0582566 0 1533000 -3.0582566 -3.0582566 -4.9360403e-05 -0.0006155514 -0.00098560109 0.0014530713 -3.0582566 0 1533100 -3.0582566 -3.0582566 0.00012919311 0.00026623677 0.00034057827 -0.0002192357 -3.0582566 0 1533145 -3.0582566 -3.0582566 2.0746741e-08 2.3870651e-06 -2.6279439e-06 3.0311901e-07 -3.0582566 0 Loop time of 10.8563 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 = -3.05824112305 -3.05825660819 -3.05825660819 Force two-norm initial, final = 0.0104217 1.92847e-08 Force max component initial, final = 0.00694367 4.47348e-09 Final line search alpha, max atom move = 0.5 2.23674e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.62 | 10.62 | 10.62 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061482 | 0.061482 | 0.061482 | 0.0 | 0.57 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.01 Other | | 0.1743 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147326 ave 147326 max 147326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147326 Ave neighs/atom = 1270.05 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 : 1533145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533145 -3.0578664 -3.0578664 1.3600907 -5.1377484 5.2996332 3.9183873 -3.0578664 0 1533200 -3.0578802 -3.0578802 -0.18605161 -0.79308639 0.27096502 -0.03603345 -3.0578802 0 1533300 -3.0578809 -3.0578809 -0.050788328 -0.11279561 -0.065851315 0.026281943 -3.0578809 0 1533400 -3.057881 -3.057881 -0.041127753 0.031180919 -0.093033585 -0.061530593 -3.057881 0 1533500 -3.0578811 -3.0578811 0.015437897 0.019076671 0.013151702 0.014085319 -3.0578811 0 1533600 -3.0578811 -3.0578811 0.0029283501 0.0017870563 0.0034969605 0.0035010334 -3.0578811 0 1533700 -3.0578811 -3.0578811 -0.0003488521 -0.00010671537 -0.00034278502 -0.0005970559 -3.0578811 0 1533800 -3.0578811 -3.0578811 1.9686041e-05 2.1812379e-05 3.7962753e-07 3.6866116e-05 -3.0578811 0 1533900 -3.0578811 -3.0578811 -6.4821897e-08 5.2149648e-06 -2.1517586e-06 -3.2576719e-06 -3.0578811 0 1534000 -3.0578811 -3.0578811 1.8609804e-06 2.4340546e-06 6.7458112e-07 2.4743055e-06 -3.0578811 0 1534100 -3.0578811 -3.0578811 6.5065861e-07 3.3155304e-07 6.7750157e-07 9.4292121e-07 -3.0578811 0 1534199 -3.0578811 -3.0578811 2.5094856e-08 -1.5339023e-07 -7.9076312e-08 3.0775111e-07 -3.0578811 0 Loop time of 16.1872 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 = -3.05786644035 -3.05788110067 -3.05788110067 Force two-norm initial, final = 0.0116154 8.05361e-10 Force max component initial, final = 0.00724797 4.2088e-10 Final line search alpha, max atom move = 0.5 2.1044e-10 Iterations, force evaluations = 1054 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.834 | 15.834 | 15.834 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091965 | 0.091965 | 0.091965 | 0.0 | 0.57 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.01 Other | | 0.2599 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147278 ave 147278 max 147278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147278 Ave neighs/atom = 1269.64 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 : 1534199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534199 -3.0569847 -3.0569847 3.1986026 -4.8038443 5.4696909 8.9299612 -3.0569847 0 1534200 -3.0569877 -3.0569877 -2.7288645 -3.773586 -1.627542 -2.7854655 -3.0569877 0 1534300 -3.0570243 -3.0570243 -0.0035140133 0.037932338 0.084226461 -0.13270084 -3.0570243 0 1534400 -3.0570244 -3.0570244 0.018183676 -0.0257376 0.045918263 0.034370365 -3.0570244 0 1534500 -3.0570245 -3.0570245 -0.0028225212 -0.010171735 0.014434807 -0.012730635 -3.0570245 0 1534600 -3.0570245 -3.0570245 0.0081443234 0.0073540212 0.010708024 0.0063709249 -3.0570245 0 1534700 -3.0570245 -3.0570245 -0.00057655957 -0.00059565773 -0.00074280133 -0.00039121965 -3.0570245 0 1534800 -3.0570245 -3.0570245 0.00012906549 8.7595647e-05 0.00031274659 -1.3145776e-05 -3.0570245 0 1534900 -3.0570245 -3.0570245 -4.5858058e-05 6.3433631e-05 -0.00018390077 -1.7107036e-05 -3.0570245 0 1534903 -3.0570245 -3.0570245 -7.0278024e-06 -1.3118169e-05 3.5813322e-06 -1.154657e-05 -3.0570245 0 Loop time of 10.8355 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 = -3.05698467139 -3.05702446256 -3.05702446256 Force two-norm initial, final = 0.0161586 5.4767e-08 Force max component initial, final = 0.0122139 1.79496e-08 Final line search alpha, max atom move = 0.5 8.97479e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.591 | 10.591 | 10.591 | 0.0 | 97.74 Neigh | 0.0080421 | 0.0080421 | 0.0080421 | 0.0 | 0.07 Comm | 0.061812 | 0.061812 | 0.061812 | 0.0 | 0.57 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.01 Other | | 0.1737 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147210 ave 147210 max 147210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147210 Ave neighs/atom = 1269.05 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 : 1534903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534903 -3.0579321 -3.0579321 -3.2684392 -0.48976874 -0.25745016 -9.0580986 -3.0579321 0 1535000 -3.0579734 -3.0579734 0.14404747 0.23172355 0.2965668 -0.096147948 -3.0579734 0 1535100 -3.0579742 -3.0579742 0.15280812 0.28971075 0.1335647 0.0351489 -3.0579742 0 1535200 -3.0579743 -3.0579743 0.017451785 0.0032317985 0.036925422 0.012198136 -3.0579743 0 1535300 -3.0579743 -3.0579743 -0.0049059524 -0.0028159783 -0.0049080328 -0.006993846 -3.0579743 0 1535400 -3.0579743 -3.0579743 0.00069068814 -0.00010985787 0.00031018806 0.0018717342 -3.0579743 0 1535500 -3.0579743 -3.0579743 -9.1071487e-06 5.6932493e-06 6.8052251e-05 -0.00010106695 -3.0579743 0 1535600 -3.0579743 -3.0579743 -1.5580949e-06 -5.2662293e-06 -1.1597003e-06 1.7516447e-06 -3.0579743 0 1535614 -3.0579743 -3.0579743 -3.3177645e-09 -4.3707105e-07 2.4205426e-07 1.8506349e-07 -3.0579743 0 Loop time of 10.9287 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 = -3.05793211761 -3.05797430044 -3.05797430044 Force two-norm initial, final = 0.0129046 1.00337e-09 Force max component initial, final = 0.0123914 5.9779e-10 Final line search alpha, max atom move = 0.5 2.98895e-10 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.685 | 10.685 | 10.685 | 0.0 | 97.77 Neigh | 0.0041249 | 0.0041249 | 0.0041249 | 0.0 | 0.04 Comm | 0.063002 | 0.063002 | 0.063002 | 0.0 | 0.58 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.01 Other | | 0.1754 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147526 ave 147526 max 147526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147526 Ave neighs/atom = 1271.78 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 : 1535614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535614 -3.0569138 -3.0569138 3.8372259 -4.5470548 5.6337238 10.425009 -3.0569138 0 1535700 -3.0569635 -3.0569635 -0.10322236 -0.23408016 0.1130967 -0.18868362 -3.0569635 0 1535800 -3.0569649 -3.0569649 -0.036023115 -0.043323698 0.013739508 -0.078485156 -3.0569649 0 1535900 -3.0569649 -3.0569649 -0.02754183 -0.040127491 -0.0093315935 -0.033166406 -3.0569649 0 1536000 -3.0569649 -3.0569649 0.0042909595 -0.0021643434 0.012599569 0.0024376531 -3.0569649 0 1536100 -3.0569649 -3.0569649 0.0015358814 0.0010139316 0.0017374151 0.0018562977 -3.0569649 0 1536200 -3.0569649 -3.0569649 9.4486821e-05 0.00030716683 -0.00016494328 0.00014123692 -3.0569649 0 1536300 -3.0569649 -3.0569649 -1.8135307e-06 3.0951554e-06 -5.9473616e-06 -2.588386e-06 -3.0569649 0 1536367 -3.0569649 -3.0569649 3.2581224e-06 -2.8196393e-08 6.4331919e-06 3.3693718e-06 -3.0569649 0 Loop time of 11.5936 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 = -3.05691382237 -3.05696488835 -3.05696488835 Force two-norm initial, final = 0.0178333 9.95806e-09 Force max component initial, final = 0.0142584 8.79937e-09 Final line search alpha, max atom move = 1 8.79937e-09 Iterations, force evaluations = 753 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.331 | 11.331 | 11.331 | 0.0 | 97.74 Neigh | 0.0080011 | 0.0080011 | 0.0080011 | 0.0 | 0.07 Comm | 0.066619 | 0.066619 | 0.066619 | 0.0 | 0.57 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.01 Other | | 0.1866 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147366 ave 147366 max 147366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147366 Ave neighs/atom = 1270.4 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 : 1536367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536367 -3.0558322 -3.0558322 4.1353928 -3.7612813 4.9602836 11.207176 -3.0558322 0 1536400 -3.0558854 -3.0558854 -0.77545176 0.11304914 -1.8885813 -0.55082317 -3.0558854 0 1536500 -3.055889 -3.055889 -0.031389608 -0.37724013 0.060489268 0.22258204 -3.055889 0 1536600 -3.0558893 -3.0558893 -0.09154754 -0.029594741 -0.0051721957 -0.23987568 -3.0558893 0 1536700 -3.0558893 -3.0558893 0.045034907 0.044048663 0.012189511 0.078866548 -3.0558893 0 1536800 -3.0558893 -3.0558893 0.0029935188 -0.000803329 0.007444665 0.0023392203 -3.0558893 0 1536900 -3.0558893 -3.0558893 2.5984259e-05 0.00040188725 0.00012879308 -0.00045272755 -3.0558893 0 1537000 -3.0558893 -3.0558893 5.1027523e-06 2.3315357e-06 1.4965873e-06 1.1480134e-05 -3.0558893 0 1537083 -3.0558893 -3.0558893 -1.1983828e-09 -2.1465526e-08 1.8426792e-08 -5.5641437e-10 -3.0558893 0 Loop time of 10.9882 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 = -3.05583221436 -3.05588932647 -3.05588932647 Force two-norm initial, final = 0.0180685 1.58581e-10 Force max component initial, final = 0.0153315 3.96665e-11 Final line search alpha, max atom move = 0.5 1.98332e-11 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.74 | 10.74 | 10.74 | 0.0 | 97.75 Neigh | 0.007992 | 0.007992 | 0.007992 | 0.0 | 0.07 Comm | 0.062702 | 0.062702 | 0.062702 | 0.0 | 0.57 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.01 Other | | 0.1761 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147494 ave 147494 max 147494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147494 Ave neighs/atom = 1271.5 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 : 1537083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537083 -3.0548507 -3.0548507 3.8310821 -2.9563847 4.076825 10.372806 -3.0548507 0 1537100 -3.0548934 -3.0548934 0.16041587 -0.099434454 -0.035653616 0.61633567 -3.0548934 0 1537200 -3.0548993 -3.0548993 0.041942801 0.061267784 0.074216282 -0.0096556625 -3.0548993 0 1537300 -3.0548994 -3.0548994 0.017196206 0.024757539 0.022998502 0.0038325777 -3.0548994 0 1537400 -3.0548994 -3.0548994 0.00051516958 0.002816126 0.00017736261 -0.0014479798 -3.0548994 0 1537500 -3.0548994 -3.0548994 -2.3356463e-05 8.8987797e-05 0.00013698804 -0.00029604522 -3.0548994 0 1537600 -3.0548994 -3.0548994 -3.6576911e-07 -9.3241838e-08 -1.2694441e-06 2.6537857e-07 -3.0548994 0 1537645 -3.0548994 -3.0548994 8.254809e-08 1.2899315e-07 -2.1417348e-08 1.4006846e-07 -3.0548994 0 Loop time of 8.64039 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05485066472 -3.05489935869 -3.05489935869 Force two-norm initial, final = 0.0162793 2.70154e-10 Force max component initial, final = 0.0141934 1.91652e-10 Final line search alpha, max atom move = 1 1.91652e-10 Iterations, force evaluations = 562 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.444 | 8.444 | 8.444 | 0.0 | 97.73 Neigh | 0.007962 | 0.007962 | 0.007962 | 0.0 | 0.09 Comm | 0.049464 | 0.049464 | 0.049464 | 0.0 | 0.57 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.01 Other | | 0.1382 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147570 ave 147570 max 147570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147570 Ave neighs/atom = 1272.16 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 : 1537645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537645 -3.054054 -3.054054 3.1439969 -2.2037116 3.1057775 8.5299247 -3.054054 0 1537700 -3.0540868 -3.0540868 -0.010584331 0.1387927 -0.24661556 0.07606987 -3.0540868 0 1537800 -3.0540872 -3.0540872 0.001968135 -0.025923381 0.020266502 0.011561283 -3.0540872 0 1537900 -3.0540873 -3.0540873 0.012874272 0.030803586 -0.0020507401 0.0098699704 -3.0540873 0 1538000 -3.0540873 -3.0540873 0.00010088197 0.00015154809 -0.00017252085 0.00032361865 -3.0540873 0 1538100 -3.0540873 -3.0540873 -0.00012511537 -0.00012847548 -0.00029942153 5.2550916e-05 -3.0540873 0 1538157 -3.0540873 -3.0540873 2.3247045e-06 2.3556366e-06 6.2731789e-06 -1.654702e-06 -3.0540873 0 Loop time of 7.90261 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0540540019 -3.0540872786 -3.0540872786 Force two-norm initial, final = 0.0132037 1.12008e-08 Force max component initial, final = 0.0116744 8.58697e-09 Final line search alpha, max atom move = 0.5 4.29348e-09 Iterations, force evaluations = 512 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7211 | 7.7211 | 7.7211 | 0.0 | 97.70 Neigh | 0.0080185 | 0.0080185 | 0.0080185 | 0.0 | 0.10 Comm | 0.045312 | 0.045312 | 0.045312 | 0.0 | 0.57 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.01 Other | | 0.1275 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147562 ave 147562 max 147562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147562 Ave neighs/atom = 1272.09 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 : 1538157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538157 -3.0534866 -3.0534866 2.2489934 -1.4804536 2.1212911 6.1061427 -3.0534866 0 1538200 -3.0535037 -3.0535037 -0.059242586 -0.075595594 -0.089974455 -0.01215771 -3.0535037 0 1538300 -3.0535043 -3.0535043 -0.046576834 -0.03835833 -0.15969567 0.058323502 -3.0535043 0 1538400 -3.0535043 -3.0535043 -0.0030593751 0.0016974683 -0.0022384287 -0.0086371648 -3.0535043 0 1538500 -3.0535043 -3.0535043 -0.0018916851 -0.0050518011 -0.0057575038 0.0051342494 -3.0535043 0 1538600 -3.0535043 -3.0535043 -0.00067226571 -0.00013502264 -0.0016333027 -0.00024847184 -3.0535043 0 1538700 -3.0535043 -3.0535043 -0.00016540528 -0.00026719267 -0.00016143034 -6.7592834e-05 -3.0535043 0 1538800 -3.0535043 -3.0535043 -8.5748675e-05 -0.00020313416 -4.6334876e-05 -7.7769883e-06 -3.0535043 0 1538900 -3.0535043 -3.0535043 1.7952224e-05 4.4658869e-05 1.0725232e-06 8.1252789e-06 -3.0535043 0 1538919 -3.0535043 -3.0535043 1.4321604e-07 -2.3994161e-06 1.7991757e-06 1.0298885e-06 -3.0535043 0 Loop time of 11.7176 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 = -3.05348656495 -3.05350432896 -3.05350432896 Force two-norm initial, final = 0.00938799 5.29888e-09 Force max component initial, final = 0.00835865 3.28513e-09 Final line search alpha, max atom move = 0.5 1.64257e-09 Iterations, force evaluations = 762 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.457 | 11.457 | 11.457 | 0.0 | 97.78 Neigh | 0.0041151 | 0.0041151 | 0.0041151 | 0.0 | 0.04 Comm | 0.067191 | 0.067191 | 0.067191 | 0.0 | 0.57 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.01 Other | | 0.1881 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147506 ave 147506 max 147506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147506 Ave neighs/atom = 1271.6 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538919 -3.0531703 -3.0531703 1.2727017 -0.78449671 1.1622011 3.4404007 -3.0531703 0 1539000 -3.0531763 -3.0531763 0.2906211 0.21459297 0.20419148 0.45307886 -3.0531763 0 1539100 -3.0531766 -3.0531766 0.073047166 0.091309954 0.10038115 0.027450395 -3.0531766 0 1539200 -3.0531766 -3.0531766 0.017037698 0.063034533 0.035251437 -0.047172876 -3.0531766 0 1539300 -3.0531767 -3.0531767 0.040715933 -0.0087535525 0.044176358 0.086724993 -3.0531767 0 1539400 -3.0531767 -3.0531767 -0.0018351363 -0.0030531076 0.0021159904 -0.0045682917 -3.0531767 0 1539500 -3.0531767 -3.0531767 -0.00016847633 -0.00055164728 0.00023677118 -0.00019055289 -3.0531767 0 1539600 -3.0531767 -3.0531767 3.3486133e-05 1.1063113e-05 6.4368466e-05 2.5026821e-05 -3.0531767 0 1539700 -3.0531767 -3.0531767 2.0338849e-07 1.844571e-06 -4.6256346e-07 -7.7184205e-07 -3.0531767 0 1539800 -3.0531767 -3.0531767 6.7601227e-08 2.6988415e-07 -2.0100307e-08 -4.6980164e-08 -3.0531767 0 1539900 -3.0531767 -3.0531767 2.0748502e-10 9.9780648e-10 1.2370202e-10 -4.9905345e-10 -3.0531767 0 1539969 -3.0531767 -3.0531767 -4.2459857e-11 -1.1509181e-10 -5.3047173e-11 4.0759414e-11 -3.0531767 0 Loop time of 16.0925 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 = -3.05317025383 -3.05317666558 -3.05317666558 Force two-norm initial, final = 0.00528291 2.20772e-13 Force max component initial, final = 0.00471018 1.57586e-13 Final line search alpha, max atom move = 1 1.57586e-13 Iterations, force evaluations = 1050 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.741 | 15.741 | 15.741 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091557 | 0.091557 | 0.091557 | 0.0 | 0.57 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.01 Other | | 0.2588 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147674 ave 147674 max 147674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147674 Ave neighs/atom = 1273.05 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 : 1539969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539969 -3.0531141 -3.0531141 0.24355229 -0.14146183 0.22583042 0.64628829 -3.0531141 0 1540000 -3.0531154 -3.0531154 -0.086493514 -0.093480526 -0.15789247 -0.0081075506 -3.0531154 0 1540100 -3.0531154 -3.0531154 -0.031648625 -0.040341783 0.010819639 -0.065423729 -3.0531154 0 1540200 -3.0531154 -3.0531154 0.00058176043 -0.00013035661 -0.00025168655 0.0021273244 -3.0531154 0 1540300 -3.0531154 -3.0531154 -2.4174883e-06 5.1939643e-06 -3.4738908e-06 -8.9725383e-06 -3.0531154 0 1540323 -3.0531154 -3.0531154 -1.9980953e-07 -1.48777e-05 9.8587066e-06 4.4195646e-06 -3.0531154 0 Loop time of 5.43839 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 = -3.05311412606 -3.05311544474 -3.05311544474 Force two-norm initial, final = 0.00115292 2.67595e-08 Force max component initial, final = 0.00088489 2.03707e-08 Final line search alpha, max atom move = 0.5 1.01854e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3192 | 5.3192 | 5.3192 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031035 | 0.031035 | 0.031035 | 0.0 | 0.57 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Other | | 0.08767 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147702 ave 147702 max 147702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147702 Ave neighs/atom = 1273.29 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 : 1540323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540323 -3.0533194 -3.0533194 -0.75597631 0.50070856 -0.68329759 -2.0853399 -3.0533194 0 1540400 -3.0533224 -3.0533224 0.011054881 -0.026246073 0.020781516 0.038629199 -3.0533224 0 1540500 -3.0533225 -3.0533225 -0.018053456 -0.012720534 -0.035653315 -0.0057865183 -3.0533225 0 1540600 -3.0533225 -3.0533225 -0.010239887 -0.00088988567 -0.00054967183 -0.029280105 -3.0533225 0 1540700 -3.0533225 -3.0533225 0.00042141373 0.0015623164 -0.00073428048 0.00043620526 -3.0533225 0 1540800 -3.0533225 -3.0533225 -0.0011098049 -0.00055268571 -0.0016757449 -0.0011009842 -3.0533225 0 1540900 -3.0533225 -3.0533225 -0.00020577102 -0.00084077312 0.00052470196 -0.0003012419 -3.0533225 0 1541000 -3.0533225 -3.0533225 6.0166914e-05 2.5011682e-05 9.8558948e-05 5.6930111e-05 -3.0533225 0 1541016 -3.0533225 -3.0533225 5.5802453e-05 -0.0001083336 0.00022936718 4.6373774e-05 -3.0533225 0 Loop time of 10.6345 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 = -3.05331935176 -3.05332250177 -3.05332250177 Force two-norm initial, final = 0.0032323 3.55277e-07 Force max component initial, final = 0.00285527 3.14038e-07 Final line search alpha, max atom move = 1 3.14038e-07 Iterations, force evaluations = 693 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.403 | 10.403 | 10.403 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06045 | 0.06045 | 0.06045 | 0.0 | 0.57 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.01 Other | | 0.1706 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147678 ave 147678 max 147678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147678 Ave neighs/atom = 1273.09 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 : 1541016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541016 -3.05378 -3.05378 -1.6982402 1.1316258 -1.5618222 -4.6645243 -3.05378 0 1541100 -3.0537913 -3.0537913 0.22151163 0.2257991 0.48413783 -0.045402053 -3.0537913 0 1541200 -3.0537914 -3.0537914 0.02010297 0.001515443 0.04120952 0.017583948 -3.0537914 0 1541300 -3.0537914 -3.0537914 0.0026144207 -0.0024055719 0.0087299894 0.0015188447 -3.0537914 0 1541400 -3.0537914 -3.0537914 0.0011113369 -0.0017992729 0.00038334047 0.0047499433 -3.0537914 0 1541500 -3.0537914 -3.0537914 5.9007317e-05 -0.0001203806 0.00011428473 0.00018311781 -3.0537914 0 1541504 -3.0537914 -3.0537914 1.0795949e-05 -1.7159352e-05 3.5505724e-05 1.4041474e-05 -3.0537914 0 Loop time of 7.46162 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 = -3.05378001538 -3.05379144252 -3.05379144252 Force two-norm initial, final = 0.00715364 8.92607e-08 Force max component initial, final = 0.0063864 4.86079e-08 Final line search alpha, max atom move = 1 4.86079e-08 Iterations, force evaluations = 488 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2985 | 7.2985 | 7.2985 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042514 | 0.042514 | 0.042514 | 0.0 | 0.57 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.01 Other | | 0.12 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147614 ave 147614 max 147614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147614 Ave neighs/atom = 1272.53 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 : 1541504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541504 -3.0544791 -3.0544791 -2.5714566 1.7407283 -2.4456589 -7.0094393 -3.0544791 0 1541600 -3.0545035 -3.0545035 -0.4597773 -0.44427628 -0.59476875 -0.34028686 -3.0545035 0 1541700 -3.0545037 -3.0545037 -7.1936582e-05 0.012792369 -0.00065196664 -0.012356212 -3.0545037 0 1541800 -3.0545038 -3.0545038 0.027392785 0.026546934 0.034104745 0.021526677 -3.0545038 0 1541900 -3.0545038 -3.0545038 0.0029694288 0.0029251436 -0.0003452981 0.0063284409 -3.0545038 0 1542000 -3.0545038 -3.0545038 -0.00052505469 -0.00017419611 -0.00024175692 -0.001159211 -3.0545038 0 1542100 -3.0545038 -3.0545038 0.0012900268 -0.0004095581 0.0027029095 0.001576729 -3.0545038 0 1542200 -3.0545038 -3.0545038 -9.0555755e-05 -6.6328956e-05 -0.00011918986 -8.6148446e-05 -3.0545038 0 1542210 -3.0545038 -3.0545038 -4.252026e-08 -6.0341648e-08 1.3920099e-07 -2.0642012e-07 -3.0545038 0 Loop time of 10.8399 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 = -3.05447909481 -3.05450376222 -3.05450376222 Force two-norm initial, final = 0.010782 3.07292e-08 Force max component initial, final = 0.00959587 6.99997e-09 Final line search alpha, max atom move = 0.5 3.49998e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.598 | 10.598 | 10.598 | 0.0 | 97.77 Neigh | 0.0040729 | 0.0040729 | 0.0040729 | 0.0 | 0.04 Comm | 0.061834 | 0.061834 | 0.061834 | 0.0 | 0.57 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.01 Other | | 0.1749 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147650 ave 147650 max 147650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147650 Ave neighs/atom = 1272.84 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 : 1542210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542210 -3.055382 -3.055382 -3.2588503 2.4034583 -3.2916776 -8.8883317 -3.055382 0 1542300 -3.0554204 -3.0554204 -0.22912186 -0.40715113 -0.27153129 -0.0086831543 -3.0554204 0 1542400 -3.0554216 -3.0554216 0.1547898 0.27442273 0.10221989 0.087726785 -3.0554216 0 1542500 -3.0554217 -3.0554217 -0.020114137 -0.033875935 -0.012080407 -0.014386069 -3.0554217 0 1542600 -3.0554217 -3.0554217 -0.0094073304 -0.0097294542 -0.012606795 -0.0058857424 -3.0554217 0 1542700 -3.0554217 -3.0554217 -0.0056275209 -0.0051363146 -0.005539425 -0.0062068231 -3.0554217 0 1542800 -3.0554217 -3.0554217 -0.00038937579 0.00084774185 -0.0017881561 -0.0002277131 -3.0554217 0 1542900 -3.0554217 -3.0554217 0.00024376039 0.00027762292 -8.8424212e-05 0.00054208247 -3.0554217 0 1542969 -3.0554217 -3.0554217 9.7980285e-06 3.2132676e-05 -3.4100065e-06 6.7141603e-07 -3.0554217 0 Loop time of 11.6638 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0553820457 -3.05542172136 -3.05542172136 Force two-norm initial, final = 0.0138107 6.12618e-08 Force max component initial, final = 0.0121661 4.39691e-08 Final line search alpha, max atom move = 0.5 2.19845e-08 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.405 | 11.405 | 11.405 | 0.0 | 97.78 Neigh | 0.004092 | 0.004092 | 0.004092 | 0.0 | 0.04 Comm | 0.066361 | 0.066361 | 0.066361 | 0.0 | 0.57 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.01 Other | | 0.1877 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147682 ave 147682 max 147682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147682 Ave neighs/atom = 1273.12 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 : 1542969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542969 -3.0564233 -3.0564233 -3.6821528 3.0782665 -4.1024641 -10.022261 -3.0564233 0 1543000 -3.0564692 -3.0564692 -0.22416551 -1.6404477 -0.254435 1.2223862 -3.0564692 0 1543100 -3.056474 -3.056474 0.14610839 0.057582116 0.40755243 -0.026809376 -3.056474 0 1543200 -3.0564745 -3.0564745 -0.056034661 0.003276701 -0.11207202 -0.059308658 -3.0564745 0 1543300 -3.0564745 -3.0564745 0.011986311 -0.0019376252 0.038206539 -0.00030998216 -3.0564745 0 1543400 -3.0564745 -3.0564745 0.012098131 0.022714057 0.03802803 -0.024447693 -3.0564745 0 1543500 -3.0564745 -3.0564745 2.8648369e-06 -4.585297e-06 2.9886392e-06 1.0191169e-05 -3.0564745 0 1543503 -3.0564745 -3.0564745 6.8231328e-06 2.0058862e-05 6.1021631e-06 -5.6916271e-06 -3.0564745 0 Loop time of 8.16411 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.0564233179 -3.0564745437 -3.0564745437 Force two-norm initial, final = 0.0158823 3.24132e-08 Force max component initial, final = 0.0137153 2.74402e-08 Final line search alpha, max atom move = 0.5 1.37201e-08 Iterations, force evaluations = 534 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9774 | 7.9774 | 7.9774 | 0.0 | 97.71 Neigh | 0.0081258 | 0.0081258 | 0.0081258 | 0.0 | 0.10 Comm | 0.047022 | 0.047022 | 0.047022 | 0.0 | 0.58 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.01 Other | | 0.1309 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147662 ave 147662 max 147662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147662 Ave neighs/atom = 1272.95 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 : 1543503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543503 -3.0574875 -3.0574875 -3.6781236 3.8033272 -4.792288 -10.04541 -3.0574875 0 1543600 -3.057539 -3.057539 0.22724568 0.16868822 0.19684142 0.31620741 -3.057539 0 1543700 -3.0575398 -3.0575398 -0.050801547 -0.15829863 -0.0022903687 0.0081843571 -3.0575398 0 1543800 -3.0575399 -3.0575399 -0.019199596 0.012224408 -0.0049053193 -0.064917877 -3.0575399 0 1543900 -3.05754 -3.05754 0.026816352 0.035977757 0.017115771 0.02735553 -3.05754 0 1544000 -3.05754 -3.05754 -0.0077616732 -0.0016608717 -0.011850877 -0.0097732708 -3.05754 0 1544100 -3.05754 -3.05754 0.0025406104 0.0042557359 0.00063339067 0.0027327047 -3.05754 0 1544200 -3.05754 -3.05754 -0.0021037746 -0.00039856003 -0.0017482627 -0.0041645011 -3.05754 0 1544300 -3.05754 -3.05754 -8.3358487e-06 8.1545558e-05 -0.00014601329 3.9460187e-05 -3.05754 0 1544376 -3.05754 -3.05754 2.0758411e-06 -3.4170001e-06 8.6032975e-06 1.0412259e-06 -3.05754 0 Loop time of 13.3759 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 = -3.05748752546 -3.05753998491 -3.05753998491 Force two-norm initial, final = 0.016556 1.66334e-08 Force max component initial, final = 0.0137438 1.17695e-08 Final line search alpha, max atom move = 0.5 5.88473e-09 Iterations, force evaluations = 873 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.075 | 13.075 | 13.075 | 0.0 | 97.75 Neigh | 0.0082102 | 0.0082102 | 0.0082102 | 0.0 | 0.06 Comm | 0.076389 | 0.076389 | 0.076389 | 0.0 | 0.57 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.01 Other | | 0.2148 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147466 ave 147466 max 147466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147466 Ave neighs/atom = 1271.26 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 : 1544376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544376 -3.0583909 -3.0583909 -3.048366 4.5596366 -5.3282159 -8.3765188 -3.0583909 0 1544400 -3.0584252 -3.0584252 0.057521437 0.67782768 0.1441818 -0.64944517 -3.0584252 0 1544500 -3.0584291 -3.0584291 -0.036068169 0.10927074 -0.1418857 -0.075589544 -3.0584291 0 1544600 -3.0584294 -3.0584294 0.019342226 0.026930029 0.0029270663 0.028169581 -3.0584294 0 1544700 -3.0584294 -3.0584294 -0.011098096 -0.00592888 -0.026452493 -0.00091291459 -3.0584294 0 1544800 -3.0584294 -3.0584294 -0.0066374708 -0.0059521871 -0.0098669143 -0.0040933109 -3.0584294 0 1544900 -3.0584294 -3.0584294 -0.001387177 -0.00042409722 -0.0058759492 0.0021385154 -3.0584294 0 1545000 -3.0584294 -3.0584294 -0.0001264064 -0.0017085888 0.00078805948 0.00054131009 -3.0584294 0 1545100 -3.0584294 -3.0584294 -0.00060996027 -0.001279086 -4.0462082e-05 -0.0005103327 -3.0584294 0 1545200 -3.0584294 -3.0584294 -0.00027638839 0.00037893615 -0.00083490346 -0.00037319785 -3.0584294 0 1545232 -3.0584294 -3.0584294 0.00014992857 -4.1216948e-05 0.00031614965 0.00017485301 -3.0584294 0 Loop time of 13.1457 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 = -3.05839085932 -3.05842942171 -3.05842942171 Force two-norm initial, final = 0.0153072 5.07478e-07 Force max component initial, final = 0.0114578 4.3244e-07 Final line search alpha, max atom move = 1 4.3244e-07 Iterations, force evaluations = 856 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.85 | 12.85 | 12.85 | 0.0 | 97.75 Neigh | 0.0081069 | 0.0081069 | 0.0081069 | 0.0 | 0.06 Comm | 0.075181 | 0.075181 | 0.075181 | 0.0 | 0.57 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.01 Other | | 0.2111 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147386 ave 147386 max 147386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147386 Ave neighs/atom = 1270.57 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 : 1545232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545232 -3.0588814 -3.0588814 -1.6057925 5.2190279 -5.5622843 -4.4741211 -3.0588814 0 1545300 -3.0588971 -3.0588971 0.32283592 0.18577503 0.33948761 0.44324512 -3.0588971 0 1545400 -3.0588975 -3.0588975 0.11083984 -0.0075287557 0.12123532 0.21881296 -3.0588975 0 1545500 -3.0588977 -3.0588977 0.015858565 0.0044874352 0.023098236 0.019990022 -3.0588977 0 1545600 -3.0588978 -3.0588978 0.0055676215 0.006549614 0.0040643884 0.006088862 -3.0588978 0 1545700 -3.0588978 -3.0588978 -0.04760307 -0.076208301 -0.041604222 -0.024996689 -3.0588978 0 1545800 -3.0588978 -3.0588978 -0.0013767286 -0.0010966965 0.0028425313 -0.0058760207 -3.0588978 0 1545900 -3.0588978 -3.0588978 0.00086061632 0.0001664734 0.0026544068 -0.00023903124 -3.0588978 0 1545969 -3.0588978 -3.0588978 2.8315461e-05 -0.00015915161 0.00020504211 3.9055888e-05 -3.0588978 0 Loop time of 11.2583 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 = -3.05888137986 -3.05889782078 -3.05889782078 Force two-norm initial, final = 0.0122733 5.69856e-07 Force max component initial, final = 0.00760696 2.80449e-07 Final line search alpha, max atom move = 0.5 1.40225e-07 Iterations, force evaluations = 737 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.013 | 11.013 | 11.013 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064046 | 0.064046 | 0.064046 | 0.0 | 0.57 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.01 Other | | 0.1807 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147230 ave 147230 max 147230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147230 Ave neighs/atom = 1269.22 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 : 1545969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545969 -3.0586931 -3.0586931 0.74172821 5.6584037 -5.3408149 1.9075958 -3.0586931 0 1546000 -3.0587046 -3.0587046 0.078514479 -0.14282564 0.29552004 0.082849034 -3.0587046 0 1546100 -3.0587051 -3.0587051 -0.042726526 -0.21898033 -0.040243 0.13104376 -3.0587051 0 1546200 -3.0587054 -3.0587054 -0.0184416 0.15661926 -0.052998615 -0.15894544 -3.0587054 0 1546300 -3.0587056 -3.0587056 0.070049675 0.060445031 0.043706631 0.10599736 -3.0587056 0 1546400 -3.0587056 -3.0587056 0.0069399294 0.0068008015 0.010927109 0.0030918779 -3.0587056 0 1546500 -3.0587056 -3.0587056 0.0040726278 0.0033420171 0.0055279743 0.003347892 -3.0587056 0 1546600 -3.0587056 -3.0587056 0.00048115712 0.00018653047 0.00060869139 0.00064824951 -3.0587056 0 1546637 -3.0587056 -3.0587056 9.069467e-05 4.9824182e-05 1.0816642e-05 0.00021144319 -3.0587056 0 Loop time of 10.2296 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05869309357 -3.05870562481 -3.05870562481 Force two-norm initial, final = 0.0111131 3.03429e-07 Force max component initial, final = 0.00773768 2.89138e-07 Final line search alpha, max atom move = 1 2.89138e-07 Iterations, force evaluations = 668 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.006 | 10.006 | 10.006 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057998 | 0.057998 | 0.057998 | 0.0 | 0.57 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.01 Other | | 0.1645 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 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 : 1546637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546637 -3.0576666 -3.0576666 3.7200242 5.6751874 -4.6364672 10.121352 -3.0576666 0 1546700 -3.0577227 -3.0577227 -0.97914573 -1.01786 -1.1913046 -0.72827264 -3.0577227 0 1546800 -3.0577249 -3.0577249 0.3979669 0.26018258 0.59556583 0.33815229 -3.0577249 0 1546900 -3.0577253 -3.0577253 -0.015393662 0.085595499 0.082579274 -0.21435576 -3.0577253 0 1547000 -3.0577255 -3.0577255 -0.023118045 -0.021972527 -0.021764559 -0.02561705 -3.0577255 0 1547100 -3.0577256 -3.0577256 0.044866309 0.077833413 0.050315003 0.0064505096 -3.0577256 0 1547200 -3.0577256 -3.0577256 0.001667165 0.015390683 0.0073579265 -0.017747114 -3.0577256 0 1547300 -3.0577256 -3.0577256 -0.0059179507 -0.0071020073 -0.0033787827 -0.0072730623 -3.0577256 0 1547400 -3.0577256 -3.0577256 -0.00029009498 -0.0002999689 -0.00069868876 0.00012837271 -3.0577256 0 1547500 -3.0577256 -3.0577256 -0.00055745894 -0.0011075484 -0.00068972325 0.00012489484 -3.0577256 0 1547600 -3.0577256 -3.0577256 -0.00078609561 -0.00093507238 -0.00095635791 -0.00046685654 -3.0577256 0 1547615 -3.0577256 -3.0577256 0.00019252668 0.00036422867 0.00084955896 -0.00063620758 -3.0577256 0 Loop time of 15.0359 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05766661807 -3.05772563234 -3.05772563234 Force two-norm initial, final = 0.0176546 1.59632e-06 Force max component initial, final = 0.0138412 1.16227e-06 Final line search alpha, max atom move = 1 1.16227e-06 Iterations, force evaluations = 978 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.702 | 14.702 | 14.702 | 0.0 | 97.78 Neigh | 0.0040841 | 0.0040841 | 0.0040841 | 0.0 | 0.03 Comm | 0.085715 | 0.085715 | 0.085715 | 0.0 | 0.57 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.00 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.01 Other | | 0.2424 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 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 : 1547615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547615 -3.055863 -3.055863 6.6855009 5.1011503 -3.5879707 18.543323 -3.055863 0 1547700 -3.0560191 -3.0560191 0.013604859 0.26357247 0.22405813 -0.44681602 -3.0560191 0 1547800 -3.0560197 -3.0560197 -0.016722618 0.034867372 -0.028758385 -0.05627684 -3.0560197 0 1547900 -3.0560199 -3.0560199 0.045384622 0.078618131 0.032822219 0.024713517 -3.0560199 0 1548000 -3.0560199 -3.0560199 -0.0086295767 0.012344393 0.021663363 -0.059896486 -3.0560199 0 1548100 -3.0560199 -3.0560199 -7.057592e-05 0.00053252153 0.00078035251 -0.0015246018 -3.0560199 0 1548200 -3.0560199 -3.0560199 -1.6133812e-05 5.1306268e-05 7.5736643e-05 -0.00017544435 -3.0560199 0 1548300 -3.0560199 -3.0560199 4.8922106e-08 2.6887071e-07 3.5315529e-07 -4.7525968e-07 -3.0560199 0 1548330 -3.0560199 -3.0560199 -1.5149514e-07 7.7534128e-08 -5.3738015e-07 5.3606138e-09 -3.0560199 0 Loop time of 10.9469 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 = -3.05586303772 -3.05601990726 -3.05601990726 Force two-norm initial, final = 0.0277691 9.35868e-10 Force max component initial, final = 0.0253636 7.35404e-10 Final line search alpha, max atom move = 0.5 3.67702e-10 Iterations, force evaluations = 715 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.695 | 10.695 | 10.695 | 0.0 | 97.70 Neigh | 0.012223 | 0.012223 | 0.012223 | 0.0 | 0.11 Comm | 0.063607 | 0.063607 | 0.063607 | 0.0 | 0.58 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.01 Other | | 0.1755 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 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 : 1548330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548330 -3.0535469 -3.0535469 8.8960714 3.9847879 -2.4952009 25.198627 -3.0535469 0 1548400 -3.053805 -3.053805 0.11859557 -0.16888663 -0.047850753 0.5725241 -3.053805 0 1548500 -3.0538102 -3.0538102 0.048557377 -0.0086106701 0.039316796 0.11496601 -3.0538102 0 1548600 -3.0538103 -3.0538103 0.04129208 0.050491194 0.029730708 0.043654337 -3.0538103 0 1548700 -3.0538104 -3.0538104 -0.0020540598 -0.0046962402 -0.0043145743 0.002848635 -3.0538104 0 1548800 -3.0538104 -3.0538104 -0.0011981364 -0.0027499509 -0.00053869586 -0.00030576251 -3.0538104 0 1548900 -3.0538104 -3.0538104 -0.00096820589 -0.0018529387 0.0010776719 -0.0021293508 -3.0538104 0 1549000 -3.0538104 -3.0538104 -0.00015023659 -0.00023369583 8.8697807e-05 -0.00030571176 -3.0538104 0 1549061 -3.0538104 -3.0538104 1.6231168e-06 -4.4194707e-05 2.1791673e-05 2.7272384e-05 -3.0538104 0 Loop time of 11.1689 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 = -3.05354685358 -3.05381036909 -3.05381036909 Force two-norm initial, final = 0.0364086 1.97243e-07 Force max component initial, final = 0.0344794 6.05048e-08 Final line search alpha, max atom move = 0.5 3.02524e-08 Iterations, force evaluations = 731 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.91 | 10.91 | 10.91 | 0.0 | 97.68 Neigh | 0.014201 | 0.014201 | 0.014201 | 0.0 | 0.13 Comm | 0.064569 | 0.064569 | 0.064569 | 0.0 | 0.58 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.01 Other | | 0.1795 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147078 ave 147078 max 147078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147078 Ave neighs/atom = 1267.91 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549061 -3.051037 -3.051037 10.069851 2.6496096 -1.5400865 29.100028 -3.051037 0 1549100 -3.0513512 -3.0513512 1.6646464 1.4058356 1.5814994 2.0066041 -3.0513512 0 1549200 -3.0513675 -3.0513675 0.15875043 -0.39786829 -0.071564174 0.94568375 -3.0513675 0 1549300 -3.0513691 -3.0513691 -0.14194787 -0.19045098 -0.17018405 -0.065208586 -3.0513691 0 1549400 -3.0513692 -3.0513692 -0.016787552 0.0074168404 -0.0069568828 -0.050822614 -3.0513692 0 1549500 -3.0513692 -3.0513692 -0.023143531 -0.029714321 -0.027199358 -0.012516913 -3.0513692 0 1549600 -3.0513692 -3.0513692 -0.011601803 -0.023772363 -0.024717471 0.013684425 -3.0513692 0 1549700 -3.0513692 -3.0513692 0.00064983224 -0.001623421 0.00076038698 0.0028125308 -3.0513692 0 1549737 -3.0513692 -3.0513692 0.00020501083 -0.00030122062 0.00061854296 0.00029771014 -3.0513692 0 Loop time of 10.4022 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0510370193 -3.05136924667 -3.05136924667 Force two-norm initial, final = 0.0415521 1.06422e-06 Force max component initial, final = 0.0398375 8.47264e-07 Final line search alpha, max atom move = 1 8.47264e-07 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.153 | 10.153 | 10.153 | 0.0 | 97.61 Neigh | 0.020471 | 0.020471 | 0.020471 | 0.0 | 0.20 Comm | 0.060594 | 0.060594 | 0.060594 | 0.0 | 0.58 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.01 Other | | 0.1669 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147026 ave 147026 max 147026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147026 Ave neighs/atom = 1267.47 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 : 1549737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549737 -3.048577 -3.048577 10.241262 1.3587029 -0.85863002 30.223713 -3.048577 0 1549800 -3.0489211 -3.0489211 0.17395455 -0.17805575 0.11209045 0.58782896 -3.0489211 0 1549900 -3.0489239 -3.0489239 -0.016145839 -0.020616371 -0.019073083 -0.0087480638 -3.0489239 0 1550000 -3.048924 -3.048924 0.012483381 0.0037128317 -0.018880344 0.052617656 -3.048924 0 1550100 -3.048924 -3.048924 0.0028108913 0.02520935 0.017627856 -0.034404532 -3.048924 0 1550200 -3.048924 -3.048924 -0.001442281 -0.0059209329 -0.0087961013 0.010390191 -3.048924 0 1550300 -3.048924 -3.048924 6.8282446e-06 1.5019033e-05 4.8769201e-05 -4.33035e-05 -3.048924 0 1550325 -3.048924 -3.048924 1.5366689e-06 3.2237639e-06 1.5970646e-06 -2.1082191e-07 -3.048924 0 Loop time of 9.00418 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04857704586 -3.04892402752 -3.04892402752 Force two-norm initial, final = 0.0429647 6.13373e-09 Force max component initial, final = 0.0413997 4.41906e-09 Final line search alpha, max atom move = 0.5 2.20953e-09 Iterations, force evaluations = 588 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.797 | 8.797 | 8.797 | 0.0 | 97.70 Neigh | 0.010227 | 0.010227 | 0.010227 | 0.0 | 0.11 Comm | 0.052063 | 0.052063 | 0.052063 | 0.0 | 0.58 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.01 Other | | 0.1441 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146906 ave 146906 max 146906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146906 Ave neighs/atom = 1266.43 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 : 1550325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550325 -3.046304 -3.046304 9.7113109 0.32050653 -0.42358105 29.237007 -3.046304 0 1550400 -3.0466222 -3.0466222 -1.8967905 -1.1924627 -2.4427216 -2.0551871 -3.0466222 0 1550500 -3.0466238 -3.0466238 0.030120122 0.092226744 -0.042269321 0.040402944 -3.0466238 0 1550600 -3.0466238 -3.0466238 -0.0029670626 0.0023733765 -0.0074394436 -0.0038351207 -3.0466238 0 1550700 -3.0466238 -3.0466238 -9.6468426e-05 -0.00018891214 -0.00015102048 5.0527341e-05 -3.0466238 0 1550800 -3.0466238 -3.0466238 -8.6688327e-06 1.2538805e-05 9.1118391e-05 -0.00012966369 -3.0466238 0 1550900 -3.0466238 -3.0466238 -5.4026303e-06 -0.00015382661 -3.128252e-05 0.00016890124 -3.0466238 0 1551000 -3.0466238 -3.0466238 -2.6116386e-05 4.2725226e-06 9.384659e-05 -0.00017646827 -3.0466238 0 1551031 -3.0466238 -3.0466238 -2.1996352e-07 -1.7369144e-05 1.945474e-05 -2.7454869e-06 -3.0466238 0 Loop time of 10.8537 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 = -3.04630397283 -3.04662380845 -3.04662380845 Force two-norm initial, final = 0.0414964 1.76706e-07 Force max component initial, final = 0.0400727 3.66128e-08 Final line search alpha, max atom move = 0.5 1.83064e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.6 | 10.6 | 10.6 | 0.0 | 97.66 Neigh | 0.01611 | 0.01611 | 0.01611 | 0.0 | 0.15 Comm | 0.062827 | 0.062827 | 0.062827 | 0.0 | 0.58 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.01 Other | | 0.1741 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146850 ave 146850 max 146850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146850 Ave neighs/atom = 1265.95 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 : 1551031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551031 -3.0442784 -3.0442784 8.8200456 -0.39435434 -0.15095741 27.005448 -3.0442784 0 1551100 -3.0445387 -3.0445387 -0.94711 -1.8102443 -1.593059 0.56197331 -3.0445387 0 1551200 -3.0445476 -3.0445476 0.044937907 -0.12751741 0.51491778 -0.25258665 -3.0445476 0 1551300 -3.0445489 -3.0445489 -0.25717493 -0.25946447 -0.047018271 -0.46504205 -3.0445489 0 1551400 -3.0445493 -3.0445493 -0.035849393 -0.012046138 -0.054580237 -0.040921805 -3.0445493 0 1551500 -3.0445494 -3.0445494 -0.018936544 -0.033550881 -0.0096721378 -0.013586613 -3.0445494 0 1551600 -3.0445494 -3.0445494 -0.00010235823 -0.013183271 0.0047152335 0.0081609627 -3.0445494 0 1551700 -3.0445494 -3.0445494 0.003627075 0.0025703933 -0.0013951451 0.0097059767 -3.0445494 0 1551800 -3.0445494 -3.0445494 0.00029143033 -0.0005755552 0.0010739522 0.00037589399 -3.0445494 0 1551900 -3.0445494 -3.0445494 -3.4715165e-05 0.00041013155 -0.0004596217 -5.4655352e-05 -3.0445494 0 1552000 -3.0445494 -3.0445494 -3.4865362e-05 -9.3284787e-05 2.3040176e-05 -3.4351474e-05 -3.0445494 0 1552086 -3.0445494 -3.0445494 6.1157261e-07 -2.1851203e-06 2.1972065e-06 1.8226316e-06 -3.0445494 0 Loop time of 16.1226 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 = -3.04427842199 -3.04454938328 -3.04454938328 Force two-norm initial, final = 0.0383106 9.97535e-09 Force max component initial, final = 0.0370366 3.01491e-09 Final line search alpha, max atom move = 0.5 1.50745e-09 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.761 | 15.761 | 15.761 | 0.0 | 97.75 Neigh | 0.0082564 | 0.0082564 | 0.0082564 | 0.0 | 0.05 Comm | 0.092791 | 0.092791 | 0.092791 | 0.0 | 0.58 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.01 Other | | 0.2597 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146630 ave 146630 max 146630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146630 Ave neighs/atom = 1264.05 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 : 1552086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552086 -3.0425194 -3.0425194 7.7402949 -0.82469048 -0.0057717569 24.051347 -3.0425194 0 1552100 -3.0427034 -3.0427034 1.9330901 -1.1049292 4.1424885 2.7617109 -3.0427034 0 1552200 -3.0427346 -3.0427346 -0.0071618182 -0.018494881 -0.026589966 0.023599393 -3.0427346 0 1552300 -3.0427347 -3.0427347 -0.0034612671 -0.011622648 -0.015512881 0.016751727 -3.0427347 0 1552400 -3.0427347 -3.0427347 -0.00047854969 0.00049033211 0.0017612465 -0.0036872277 -3.0427347 0 1552500 -3.0427347 -3.0427347 -0.00091015149 -0.00098251311 -0.0010221429 -0.0007257984 -3.0427347 0 1552600 -3.0427347 -3.0427347 -4.4966484e-05 -0.00012993175 0.00023012791 -0.00023509562 -3.0427347 0 1552680 -3.0427347 -3.0427347 -2.7020041e-05 -0.0001354128 0.00014524236 -9.0889679e-05 -3.0427347 0 Loop time of 9.08105 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04251940135 -3.04273474282 -3.04273474282 Force two-norm initial, final = 0.0341243 3.15161e-07 Force max component initial, final = 0.0330042 1.99401e-07 Final line search alpha, max atom move = 1 1.99401e-07 Iterations, force evaluations = 594 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8694 | 8.8694 | 8.8694 | 0.0 | 97.67 Neigh | 0.012054 | 0.012054 | 0.012054 | 0.0 | 0.13 Comm | 0.052515 | 0.052515 | 0.052515 | 0.0 | 0.58 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.01 Other | | 0.1462 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146594 ave 146594 max 146594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146594 Ave neighs/atom = 1263.74 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 : 1552680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552680 -3.0410249 -3.0410249 6.5849703 -1.068719 0.061902398 20.761728 -3.0410249 0 1552700 -3.0411696 -3.0411696 1.5583439 1.7785198 2.9946151 -0.098103186 -3.0411696 0 1552800 -3.0411853 -3.0411853 -0.18720557 -0.29129639 -0.81628003 0.5459597 -3.0411853 0 1552900 -3.0411869 -3.0411869 -0.032184225 0.027108613 -0.041098038 -0.08256325 -3.0411869 0 1553000 -3.0411869 -3.0411869 0.069917208 0.092659951 0.057970425 0.059121247 -3.0411869 0 1553100 -3.0411869 -3.0411869 0.019809883 0.032673463 -0.025931337 0.052687523 -3.0411869 0 1553200 -3.041187 -3.041187 -0.054770411 -0.017187392 -0.082729906 -0.064393935 -3.041187 0 1553300 -3.041187 -3.041187 0.0066828351 -0.00032042342 0.01140623 0.0089626987 -3.041187 0 1553400 -3.041187 -3.041187 -0.00022840734 -0.00099950554 0.0020439565 -0.0017296729 -3.041187 0 1553500 -3.041187 -3.041187 7.4235114e-05 0.00013045079 -8.9488596e-05 0.00018174315 -3.041187 0 1553600 -3.041187 -3.041187 -0.00038680385 -0.00044897951 -0.00032041481 -0.00039101724 -3.041187 0 1553700 -3.041187 -3.041187 1.4345117e-06 1.6171625e-06 1.8343622e-06 8.5201043e-07 -3.041187 0 1553711 -3.041187 -3.041187 1.6046349e-06 2.5774733e-06 3.2907441e-06 -1.0543126e-06 -3.041187 0 Loop time of 15.702 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 = -3.04102490834 -3.04118696232 -3.04118696232 Force two-norm initial, final = 0.0294732 5.99428e-09 Force max component initial, final = 0.0285051 4.51994e-09 Final line search alpha, max atom move = 1 4.51994e-09 Iterations, force evaluations = 1031 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.346 | 15.346 | 15.346 | 0.0 | 97.74 Neigh | 0.010317 | 0.010317 | 0.010317 | 0.0 | 0.07 Comm | 0.090212 | 0.090212 | 0.090212 | 0.0 | 0.57 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.01 Other | | 0.2537 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146546 ave 146546 max 146546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146546 Ave neighs/atom = 1263.33 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 : 1553711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553711 -3.0397844 -3.0397844 5.4629273 -1.1197078 0.084417238 17.424072 -3.0397844 0 1553800 -3.0398992 -3.0398992 -0.32482346 0.40482075 -1.4654087 0.086117573 -3.0398992 0 1553900 -3.0398998 -3.0398998 0.001263544 -0.016238576 -0.0053557587 0.025384967 -3.0398998 0 1554000 -3.0398999 -3.0398999 -0.0037043831 -0.0081688733 -0.00022252658 -0.0027217496 -3.0398999 0 1554066 -3.0398999 -3.0398999 -5.7349486e-07 -2.4766733e-06 4.4581927e-06 -3.7020041e-06 -3.0398999 0 Loop time of 5.42537 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 = -3.0397843569 -3.03989988108 -3.03989988108 Force two-norm initial, final = 0.024749 2.46362e-07 Force max component initial, final = 0.0239338 4.58766e-08 Final line search alpha, max atom move = 0.5 2.29383e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2882 | 5.2882 | 5.2882 | 0.0 | 97.47 Neigh | 0.017022 | 0.017022 | 0.017022 | 0.0 | 0.31 Comm | 0.031728 | 0.031728 | 0.031728 | 0.0 | 0.58 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Other | | 0.08797 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146618 ave 146618 max 146618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146618 Ave neighs/atom = 1263.95 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 : 1554066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554066 -3.0387848 -3.0387848 4.399228 -1.0352941 0.087449327 14.145529 -3.0387848 0 1554100 -3.0388573 -3.0388573 -0.50293297 -0.2086923 -0.62297013 -0.67713649 -3.0388573 0 1554200 -3.0388614 -3.0388614 0.2510642 0.62803908 0.3521681 -0.22701459 -3.0388614 0 1554300 -3.038862 -3.038862 0.00775415 -0.060196337 0.032913376 0.050545411 -3.038862 0 1554400 -3.038862 -3.038862 -0.06676139 -0.065523438 -0.065730459 -0.069030273 -3.038862 0 1554500 -3.0388621 -3.0388621 0.0097596701 0.00056592034 0.016216844 0.012496246 -3.0388621 0 1554600 -3.0388621 -3.0388621 0.00053351883 -0.001026148 0.001369319 0.0012573855 -3.0388621 0 1554700 -3.0388621 -3.0388621 0.00034771203 -0.00013566371 0.00065025146 0.00052854836 -3.0388621 0 1554771 -3.0388621 -3.0388621 2.4568405e-05 4.0087876e-05 0.00013927341 -0.00010565607 -3.0388621 0 Loop time of 10.7331 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 = -3.03878477155 -3.03886205518 -3.03886205518 Force two-norm initial, final = 0.0201019 2.77232e-07 Force max component initial, final = 0.0194381 1.9144e-07 Final line search alpha, max atom move = 0.5 9.57201e-08 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.487 | 10.487 | 10.487 | 0.0 | 97.70 Neigh | 0.010131 | 0.010131 | 0.010131 | 0.0 | 0.09 Comm | 0.06199 | 0.06199 | 0.06199 | 0.0 | 0.58 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.01 Other | | 0.1735 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146468 ave 146468 max 146468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146468 Ave neighs/atom = 1262.66 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 : 1554771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554771 -3.0380137 -3.0380137 3.3749476 -0.87303685 0.068148228 10.929731 -3.0380137 0 1554800 -3.0380575 -3.0380575 0.8074065 1.3948031 1.1780114 -0.150595 -3.0380575 0 1554900 -3.0380606 -3.0380606 0.082143857 0.22765418 0.05284675 -0.03406936 -3.0380606 0 1555000 -3.0380609 -3.0380609 0.022857201 0.09111987 0.029283147 -0.051831415 -3.0380609 0 1555100 -3.0380609 -3.0380609 -0.012419732 -0.0032287565 0.0493332 -0.083363638 -3.0380609 0 1555200 -3.0380609 -3.0380609 0.0069347549 0.00062878199 0.0069557558 0.013219727 -3.0380609 0 1555300 -3.0380609 -3.0380609 0.00044400587 -0.0012456363 0.0020312366 0.00054641734 -3.0380609 0 1555400 -3.0380609 -3.0380609 2.5865984e-05 4.192636e-05 1.1641166e-05 2.4030426e-05 -3.0380609 0 1555475 -3.0380609 -3.0380609 3.3658966e-08 3.2131536e-07 -1.6919134e-07 -5.1147126e-08 -3.0380609 0 Loop time of 10.7152 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 = -3.03801369479 -3.03806094089 -3.03806094089 Force two-norm initial, final = 0.0155425 7.15642e-10 Force max component initial, final = 0.0150241 4.41809e-10 Final line search alpha, max atom move = 0.5 2.20905e-10 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.471 | 10.471 | 10.471 | 0.0 | 97.72 Neigh | 0.0080724 | 0.0080724 | 0.0080724 | 0.0 | 0.08 Comm | 0.061455 | 0.061455 | 0.061455 | 0.0 | 0.57 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.01 Other | | 0.1734 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146408 ave 146408 max 146408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146408 Ave neighs/atom = 1262.14 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 : 1555475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555475 -3.0374599 -3.0374599 2.399991 -0.68357696 0.046799223 7.8367508 -3.0374599 0 1555500 -3.037482 -3.037482 0.26127093 0.42364939 0.49842067 -0.13825727 -3.037482 0 1555600 -3.037485 -3.037485 0.063427196 0.041237441 0.17485436 -0.025810212 -3.037485 0 1555700 -3.0374851 -3.0374851 0.029870009 -0.032599913 0.055510741 0.0666992 -3.0374851 0 1555800 -3.0374851 -3.0374851 0.0083829207 0.0065879249 -0.0062525826 0.02481342 -3.0374851 0 1555900 -3.0374851 -3.0374851 0.001099058 -5.2747554e-05 0.0024372558 0.00091266559 -3.0374851 0 1556000 -3.0374851 -3.0374851 -0.00030822937 -8.2934359e-05 -0.00050115327 -0.00034060047 -3.0374851 0 1556100 -3.0374851 -3.0374851 0.00011051533 -2.6377997e-05 0.00022989045 0.00012803353 -3.0374851 0 1556179 -3.0374851 -3.0374851 3.660639e-06 1.7772243e-05 -7.9956408e-06 1.2053152e-06 -3.0374851 0 Loop time of 10.7366 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 = -3.03745991241 -3.03748507668 -3.03748507668 Force two-norm initial, final = 0.0111567 5.19089e-08 Force max component initial, final = 0.0107753 2.44414e-08 Final line search alpha, max atom move = 0.5 1.22207e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.493 | 10.493 | 10.493 | 0.0 | 97.73 Neigh | 0.0080562 | 0.0080562 | 0.0080562 | 0.0 | 0.08 Comm | 0.062049 | 0.062049 | 0.062049 | 0.0 | 0.58 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.01 Other | | 0.173 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146317 ave 146317 max 146317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146317 Ave neighs/atom = 1261.35 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 : 1556179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556179 -3.037115 -3.037115 1.4980263 -0.42697749 0.036505809 4.8845504 -3.037115 0 1556200 -3.0371242 -3.0371242 0.17097005 0.28198561 0.59201534 -0.36109081 -3.0371242 0 1556300 -3.0371255 -3.0371255 0.036956363 0.04229579 0.012071374 0.056501926 -3.0371255 0 1556400 -3.0371255 -3.0371255 -0.0014541471 -0.00046135762 -0.0029815765 -0.00091950703 -3.0371255 0 1556500 -3.0371255 -3.0371255 0.0012316923 0.0007965438 0.0001281526 0.0027703804 -3.0371255 0 1556555 -3.0371255 -3.0371255 3.2759356e-05 -1.3480383e-05 3.0241772e-06 0.00010873427 -3.0371255 0 Loop time of 5.72695 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.03711500248 -3.0371255017 -3.0371255017 Force two-norm initial, final = 0.0069655 1.97767e-07 Force max component initial, final = 0.00671741 1.49536e-07 Final line search alpha, max atom move = 0.5 7.47679e-08 Iterations, force evaluations = 376 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6012 | 5.6012 | 5.6012 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032797 | 0.032797 | 0.032797 | 0.0 | 0.57 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.01 Other | | 0.09247 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146297 ave 146297 max 146297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146297 Ave neighs/atom = 1261.18 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 : 1556555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556555 -3.0369737 -3.0369737 0.61367235 -0.18479206 0.010980595 2.0148285 -3.0369737 0 1556600 -3.0369761 -3.0369761 -0.30870477 -0.57032021 -0.25443606 -0.10135804 -3.0369761 0 1556700 -3.0369763 -3.0369763 0.0097080863 0.0097088934 -0.029696036 0.049111401 -3.0369763 0 1556800 -3.0369764 -3.0369764 0.026486412 0.019024318 0.027272162 0.033162755 -3.0369764 0 1556900 -3.0369764 -3.0369764 0.0039951581 0.016703296 0.0059982418 -0.010716063 -3.0369764 0 1557000 -3.0369764 -3.0369764 -0.00021608328 -0.00020558263 -0.00030869239 -0.0001339748 -3.0369764 0 1557100 -3.0369764 -3.0369764 1.7458353e-05 8.8244625e-05 -9.1661649e-05 5.5792083e-05 -3.0369764 0 1557200 -3.0369764 -3.0369764 4.7436368e-07 1.0347482e-06 -1.8082797e-07 5.6917087e-07 -3.0369764 0 1557269 -3.0369764 -3.0369764 3.8621466e-08 -1.450425e-08 8.0157854e-08 5.0210795e-08 -3.0369764 0 Loop time of 10.8907 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03697374514 -3.03697638396 -3.03697638396 Force two-norm initial, final = 0.00291481 1.51181e-10 Force max component initial, final = 0.0027712 1.10254e-10 Final line search alpha, max atom move = 1 1.10254e-10 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.652 | 10.652 | 10.652 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062361 | 0.062361 | 0.062361 | 0.0 | 0.57 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.01 Other | | 0.1756 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146330 ave 146330 max 146330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146330 Ave neighs/atom = 1261.47 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 : 1557269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557269 -3.037034 -3.037034 -0.22438716 0.094697382 -0.0085195938 -0.75933927 -3.037034 0 1557300 -3.0370352 -3.0370352 -0.0074269051 0.094918339 -0.14168424 0.02448519 -3.0370352 0 1557400 -3.0370352 -3.0370352 -0.011274544 -0.0002385857 0.010591734 -0.044176781 -3.0370352 0 1557500 -3.0370353 -3.0370353 0.027292451 0.058901179 0.0087285923 0.014247583 -3.0370353 0 1557600 -3.0370353 -3.0370353 0.0030296233 -0.0055610754 0.0072616658 0.0073882795 -3.0370353 0 1557700 -3.0370353 -3.0370353 -0.0032587759 -0.0060703697 -0.0033750099 -0.00033094798 -3.0370353 0 1557800 -3.0370353 -3.0370353 0.00014236203 -0.0006951694 0.0032842325 -0.002161977 -3.0370353 0 1557900 -3.0370353 -3.0370353 0.0004459505 0.00068101969 0.00021364712 0.00044318468 -3.0370353 0 1558000 -3.0370353 -3.0370353 4.5511468e-08 -1.0881373e-05 3.1003936e-05 -1.9986029e-05 -3.0370353 0 Loop time of 11.1053 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 = -3.03703404283 -3.03703527888 -3.03703527888 Force two-norm initial, final = 0.00120281 5.61763e-08 Force max component initial, final = 0.00104445 4.26443e-08 Final line search alpha, max atom move = 0.5 2.13222e-08 Iterations, force evaluations = 731 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.861 | 10.861 | 10.861 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0635 | 0.0635 | 0.0635 | 0.0 | 0.57 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.01 Other | | 0.1797 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146269 ave 146269 max 146269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146269 Ave neighs/atom = 1260.94 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558000 -3.037297 -3.037297 -1.073552 0.30164111 -0.040074214 -3.482223 -3.037297 0 1558100 -3.0373031 -3.0373031 -0.055453529 -0.041932755 0.055792824 -0.18022066 -3.0373031 0 1558200 -3.0373031 -3.0373031 -0.002272671 -0.00090056818 -0.0018663435 -0.0040511013 -3.0373031 0 1558300 -3.0373031 -3.0373031 -7.9524545e-05 -0.00053884609 -0.00053666689 0.00083693934 -3.0373031 0 1558355 -3.0373031 -3.0373031 -5.4138797e-08 1.1035903e-05 -1.6103278e-05 4.9049584e-06 -3.0373031 0 Loop time of 5.40853 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 = -3.0372970242 -3.03730311141 -3.03730311141 Force two-norm initial, final = 0.00497524 1.15524e-07 Force max component initial, final = 0.00478961 2.36516e-08 Final line search alpha, max atom move = 0.5 1.18258e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2895 | 5.2895 | 5.2895 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031176 | 0.031176 | 0.031176 | 0.0 | 0.58 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.01 Other | | 0.08739 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146309 ave 146309 max 146309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146309 Ave neighs/atom = 1261.28 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 : 1558355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558355 -3.0377671 -3.0377671 -1.8935841 0.53563727 -0.069502343 -6.1468872 -3.0377671 0 1558400 -3.0377828 -3.0377828 0.036718614 -0.074107948 -0.13996168 0.32422547 -3.0377828 0 1558500 -3.0377841 -3.0377841 0.2396261 0.28039695 0.19654975 0.2419316 -3.0377841 0 1558600 -3.0377842 -3.0377842 0.0062636462 0.027679467 0.061213144 -0.070101672 -3.0377842 0 1558700 -3.0377842 -3.0377842 -0.038312049 -0.038890609 -0.026835901 -0.049209639 -3.0377842 0 1558800 -3.0377842 -3.0377842 -0.00018155416 -0.010756076 -0.0072960898 0.017507503 -3.0377842 0 1558900 -3.0377842 -3.0377842 -0.00043312535 -0.00066775846 -0.0015680376 0.00093641999 -3.0377842 0 1559000 -3.0377842 -3.0377842 -0.00010064149 -0.00010934143 -9.164073e-05 -0.00010094232 -3.0377842 0 1559036 -3.0377842 -3.0377842 0.00053637609 0.00059576128 0.00055227844 0.00046108854 -3.0377842 0 Loop time of 10.3804 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 = -3.03776706674 -3.0377842042 -3.0377842042 Force two-norm initial, final = 0.00875072 1.29969e-06 Force max component initial, final = 0.00845394 8.1922e-07 Final line search alpha, max atom move = 1 8.1922e-07 Iterations, force evaluations = 681 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.147 | 10.147 | 10.147 | 0.0 | 97.76 Neigh | 0.0039992 | 0.0039992 | 0.0039992 | 0.0 | 0.04 Comm | 0.059621 | 0.059621 | 0.059621 | 0.0 | 0.57 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.01 Other | | 0.1685 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146440 ave 146440 max 146440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146440 Ave neighs/atom = 1262.41 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 : 1559036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559036 -3.0384517 -3.0384517 -2.7044138 0.71516995 -0.078293225 -8.7501181 -3.0384517 0 1559100 -3.0384855 -3.0384855 -0.24826423 -0.021440201 -0.40089667 -0.32245581 -3.0384855 0 1559200 -3.0384861 -3.0384861 -0.014767531 -0.0042292829 -0.027998299 -0.012075009 -3.0384861 0 1559300 -3.0384862 -3.0384862 -0.0084929699 -0.018729339 0.0062075892 -0.01295716 -3.0384862 0 1559400 -3.0384862 -3.0384862 0.000833639 -0.00010506393 0.0010788105 0.0015271704 -3.0384862 0 1559476 -3.0384862 -3.0384862 -5.1729168e-08 -4.1993295e-07 1.936309e-06 -1.6715635e-06 -3.0384862 0 Loop time of 6.7111 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.03845169403 -3.038486169 -3.038486169 Force two-norm initial, final = 0.0124424 6.14959e-08 Force max component initial, final = 0.0120323 1.36879e-08 Final line search alpha, max atom move = 0.5 6.84397e-09 Iterations, force evaluations = 440 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5594 | 6.5594 | 6.5594 | 0.0 | 97.74 Neigh | 0.0039811 | 0.0039811 | 0.0039811 | 0.0 | 0.06 Comm | 0.038604 | 0.038604 | 0.038604 | 0.0 | 0.58 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.01 Other | | 0.1086 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146632 ave 146632 max 146632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146632 Ave neighs/atom = 1264.07 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559476 -3.0393612 -3.0393612 -3.5143015 0.84681544 -0.091195204 -11.298525 -3.0393612 0 1559500 -3.0394142 -3.0394142 0.056968236 0.18821218 -0.23901444 0.22170696 -3.0394142 0 1559600 -3.0394186 -3.0394186 -0.0037078008 0.2143984 -0.0041148623 -0.22140694 -3.0394186 0 1559700 -3.0394193 -3.0394193 0.011424006 -0.013454733 -0.010896512 0.058623262 -3.0394193 0 1559800 -3.0394194 -3.0394194 -0.04485162 -0.0028060296 -0.052807447 -0.078941382 -3.0394194 0 1559900 -3.0394194 -3.0394194 0.0019473752 0.0038916045 0.00039218508 0.0015583359 -3.0394194 0 1560000 -3.0394194 -3.0394194 0.0023035818 0.0038385404 -0.00076912338 0.0038413285 -3.0394194 0 1560100 -3.0394194 -3.0394194 0.00040231528 0.0002439775 0.00044924413 0.00051372422 -3.0394194 0 1560187 -3.0394194 -3.0394194 6.0131677e-07 3.6158816e-05 -3.3245553e-05 -1.1093128e-06 -3.0394194 0 Loop time of 10.8443 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 = -3.03936119326 -3.03941944841 -3.03941944841 Force two-norm initial, final = 0.0160566 2.24756e-07 Force max component initial, final = 0.015533 4.9694e-08 Final line search alpha, max atom move = 0.5 2.4847e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.602 | 10.602 | 10.602 | 0.0 | 97.76 Neigh | 0.0040979 | 0.0040979 | 0.0040979 | 0.0 | 0.04 Comm | 0.06217 | 0.06217 | 0.06217 | 0.0 | 0.57 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.01 Other | | 0.1752 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146664 ave 146664 max 146664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146664 Ave neighs/atom = 1264.34 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 : 1560187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560187 -3.0405077 -3.0405077 -4.3549006 0.89719236 -0.10404552 -13.857849 -3.0405077 0 1560200 -3.0405831 -3.0405831 0.61686043 0.99153316 0.56090527 0.29814286 -3.0405831 0 1560300 -3.0405962 -3.0405962 0.045653795 0.014206854 0.010231225 0.11252331 -3.0405962 0 1560400 -3.0405964 -3.0405964 0.050410344 0.10581039 0.089441966 -0.044021325 -3.0405964 0 1560500 -3.0405964 -3.0405964 -0.0053360983 -0.0074436794 -0.0072365433 -0.0013280723 -3.0405964 0 1560600 -3.0405964 -3.0405964 0.00037068978 4.6022596e-05 0.00018219004 0.0008838567 -3.0405964 0 1560700 -3.0405964 -3.0405964 0.00023665689 0.00078302532 -0.00075890154 0.0006858469 -3.0405964 0 1560800 -3.0405964 -3.0405964 0.00015983544 0.00028054121 3.4894162e-06 0.00019547569 -3.0405964 0 1560894 -3.0405964 -3.0405964 -4.2296784e-09 5.9515152e-07 2.1228537e-07 -8.2012593e-07 -3.0405964 0 Loop time of 10.6979 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 = -3.04050772647 -3.04059644284 -3.04059644284 Force two-norm initial, final = 0.0196773 1.20708e-08 Force max component initial, final = 0.0190457 2.68121e-09 Final line search alpha, max atom move = 0.5 1.3406e-09 Iterations, force evaluations = 707 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.459 | 10.459 | 10.459 | 0.0 | 97.76 Neigh | 0.0040467 | 0.0040467 | 0.0040467 | 0.0 | 0.04 Comm | 0.061406 | 0.061406 | 0.061406 | 0.0 | 0.57 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.01 Other | | 0.1729 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146742 ave 146742 max 146742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146742 Ave neighs/atom = 1265.02 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560894 -3.041904 -3.041904 -5.1701756 0.8879842 -0.08520684 -16.313304 -3.041904 0 1560900 -3.041988 -3.041988 -0.16181696 -0.36987776 -0.75187711 0.63630399 -3.041988 0 1561000 -3.0420278 -3.0420278 -0.047843217 0.24904682 -0.0080915986 -0.38448487 -3.0420278 0 1561100 -3.0420294 -3.0420294 -0.027070624 -0.024534459 0.013271901 -0.069949313 -3.0420294 0 1561200 -3.0420294 -3.0420294 -0.034388022 -0.030192052 -0.025590622 -0.04738139 -3.0420294 0 1561300 -3.0420295 -3.0420295 -0.01994483 -0.021936967 -0.029512295 -0.0083852283 -3.0420295 0 1561400 -3.0420295 -3.0420295 0.0002206291 0.00029820224 0.00023261353 0.00013107153 -3.0420295 0 1561459 -3.0420295 -3.0420295 1.9294733e-07 1.263991e-05 4.0897263e-06 -1.6150794e-05 -3.0420295 0 Loop time of 8.65044 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 = -3.04190398453 -3.04202945357 -3.04202945357 Force two-norm initial, final = 0.0231531 3.07552e-08 Force max component initial, final = 0.0224121 2.21888e-08 Final line search alpha, max atom move = 1 2.21888e-08 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4528 | 8.4528 | 8.4528 | 0.0 | 97.72 Neigh | 0.008004 | 0.008004 | 0.008004 | 0.0 | 0.09 Comm | 0.049649 | 0.049649 | 0.049649 | 0.0 | 0.57 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.01 Other | | 0.1393 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146642 ave 146642 max 146642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146642 Ave neighs/atom = 1264.16 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 : 1561459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561459 -3.0435597 -3.0435597 -5.9895976 0.75660434 -0.045874281 -18.679523 -3.0435597 0 1561500 -3.0437202 -3.0437202 0.047633569 0.16666765 0.88200701 -0.90577395 -3.0437202 0 1561600 -3.0437273 -3.0437273 -0.046061505 -0.033818057 -0.11696923 0.012602775 -3.0437273 0 1561700 -3.0437275 -3.0437275 -0.059680583 -0.088161988 0.00012769797 -0.091007459 -3.0437275 0 1561800 -3.0437275 -3.0437275 -0.00025011118 0.00091110939 -0.0019043741 0.00024293116 -3.0437275 0 1561900 -3.0437275 -3.0437275 -0.0017180109 -0.0014593997 -0.0025013337 -0.0011932994 -3.0437275 0 1561903 -3.0437275 -3.0437275 -6.4706275e-06 -0.00011108621 7.8095669e-05 1.3578655e-05 -3.0437275 0 Loop time of 6.66879 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04355966082 -3.04372748063 -3.04372748063 Force two-norm initial, final = 0.0264975 4.40588e-07 Force max component initial, final = 0.0256516 1.52462e-07 Final line search alpha, max atom move = 0.5 7.62312e-08 Iterations, force evaluations = 444 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.51 | 6.51 | 6.51 | 0.0 | 97.62 Neigh | 0.011969 | 0.011969 | 0.011969 | 0.0 | 0.18 Comm | 0.038637 | 0.038637 | 0.038637 | 0.0 | 0.58 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.01 Other | | 0.1076 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146711 ave 146711 max 146711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146711 Ave neighs/atom = 1264.75 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 : 1561903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561903 -3.0454775 -3.0454775 -6.7784031 0.45320189 0.031734444 -20.820146 -3.0454775 0 1562000 -3.045685 -3.045685 -0.53492242 -1.1407282 0.11856152 -0.58260056 -3.045685 0 1562100 -3.0456895 -3.0456895 -0.16369263 0.030719807 -0.15402148 -0.36777623 -3.0456895 0 1562200 -3.0456903 -3.0456903 -0.10960707 0.013789448 -0.14559844 -0.19701221 -3.0456903 0 1562300 -3.0456907 -3.0456907 0.014907522 0.0087606728 0.016141118 0.019820776 -3.0456907 0 1562400 -3.0456907 -3.0456907 -0.0019946312 0.0031158902 -0.0024265971 -0.0066731865 -3.0456907 0 1562500 -3.0456907 -3.0456907 0.00021605519 -3.1770334e-05 0.00014134466 0.00053859125 -3.0456907 0 1562600 -3.0456907 -3.0456907 -0.00067306929 -0.00083337691 -0.00062400875 -0.00056182223 -3.0456907 0 1562700 -3.0456907 -3.0456907 0.00050099128 0.00048426463 0.00067131354 0.00034739567 -3.0456907 0 1562800 -3.0456907 -3.0456907 -4.1181065e-05 -0.00017746231 -5.977997e-05 0.00011369908 -3.0456907 0 1562900 -3.0456907 -3.0456907 -3.1044377e-06 -2.368347e-06 1.7517769e-06 -8.696743e-06 -3.0456907 0 1562960 -3.0456907 -3.0456907 6.7646319e-10 -1.449596e-08 1.9486916e-08 -2.9615658e-09 -3.0456907 0 Loop time of 16.1615 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 = -3.04547753012 -3.04569068192 -3.04569068192 Force two-norm initial, final = 0.0295243 1.4168e-09 Force max component initial, final = 0.0285769 3.96489e-10 Final line search alpha, max atom move = 0.5 1.98245e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.794 | 15.794 | 15.794 | 0.0 | 97.73 Neigh | 0.012219 | 0.012219 | 0.012219 | 0.0 | 0.08 Comm | 0.092842 | 0.092842 | 0.092842 | 0.0 | 0.57 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.01 Other | | 0.2611 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146827 ave 146827 max 146827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146827 Ave neighs/atom = 1265.75 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 : 1562960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562960 -3.0476424 -3.0476424 -7.4678412 0.001081748 0.18687179 -22.591477 -3.0476424 0 1563000 -3.0478774 -3.0478774 -1.9373539 -1.3160687 -2.297893 -2.1980999 -3.0478774 0 1563100 -3.0478956 -3.0478956 -0.56723018 -0.81918163 0.0081867555 -0.89069566 -3.0478956 0 1563200 -3.0478984 -3.0478984 -0.11245211 -0.17329429 -0.069960817 -0.09410124 -3.0478984 0 1563300 -3.0478985 -3.0478985 -0.0034883137 0.040995677 -0.054333677 0.0028730595 -3.0478985 0 1563400 -3.0478986 -3.0478986 0.030346878 0.023148342 0.022889588 0.045002703 -3.0478986 0 1563500 -3.0478986 -3.0478986 0.00045415705 0.0032598609 0.0018607582 -0.003758148 -3.0478986 0 1563600 -3.0478986 -3.0478986 -8.4046697e-05 -8.9729175e-05 -0.00011010811 -5.2302807e-05 -3.0478986 0 1563640 -3.0478986 -3.0478986 -4.5561921e-05 -5.3114123e-05 -4.4376279e-05 -3.9195361e-05 -3.0478986 0 Loop time of 10.3968 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 = -3.04764235465 -3.04789859281 -3.04789859281 Force two-norm initial, final = 0.0320374 1.23721e-07 Force max component initial, final = 0.0309909 7.28109e-08 Final line search alpha, max atom move = 1 7.28109e-08 Iterations, force evaluations = 680 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.148 | 10.148 | 10.148 | 0.0 | 97.60 Neigh | 0.020262 | 0.020262 | 0.020262 | 0.0 | 0.19 Comm | 0.060404 | 0.060404 | 0.060404 | 0.0 | 0.58 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.01 Other | | 0.1675 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147050 ave 147050 max 147050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147050 Ave neighs/atom = 1267.67 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 : 1563640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563640 -3.0500061 -3.0500061 -7.9416737 -0.66378055 0.4768621 -23.638103 -3.0500061 0 1563700 -3.0502777 -3.0502777 -0.0059346367 0.79471179 -0.14111435 -0.67140135 -3.0502777 0 1563800 -3.0502926 -3.0502926 0.098596939 0.51601462 -0.22439793 0.0041741329 -3.0502926 0 1563900 -3.0502932 -3.0502932 0.074973323 0.19958321 0.015056354 0.010280401 -3.0502932 0 1564000 -3.0502933 -3.0502933 0.0016895224 0.011519656 0.029120099 -0.035571188 -3.0502933 0 1564100 -3.0502934 -3.0502934 1.7924039e-05 0.00012857453 -0.00026374048 0.00018893807 -3.0502934 0 1564200 -3.0502934 -3.0502934 2.1494581e-05 -9.5320416e-06 1.7168807e-05 5.6846978e-05 -3.0502934 0 1564300 -3.0502934 -3.0502934 3.5350547e-09 2.6196298e-09 1.6283497e-08 -8.2979625e-09 -3.0502934 0 1564346 -3.0502934 -3.0502934 1.5301342e-10 5.564665e-10 -4.5123287e-10 3.5380663e-10 -3.0502934 0 Loop time of 10.8348 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 = -3.05000609517 -3.05029335162 -3.05029335162 Force two-norm initial, final = 0.0335543 1.53872e-11 Force max component initial, final = 0.0324073 2.9428e-12 Final line search alpha, max atom move = 0.5 1.4714e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.581 | 10.581 | 10.581 | 0.0 | 97.66 Neigh | 0.015948 | 0.015948 | 0.015948 | 0.0 | 0.15 Comm | 0.062776 | 0.062776 | 0.062776 | 0.0 | 0.58 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.01 Other | | 0.1742 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147150 ave 147150 max 147150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147150 Ave neighs/atom = 1268.53 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 : 1564346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564346 -3.0524659 -3.0524659 -8.0874927 -1.5685086 0.92878968 -23.622759 -3.0524659 0 1564400 -3.0527461 -3.0527461 -0.0061196836 1.1664449 -1.8189941 0.63419008 -3.0527461 0 1564500 -3.052758 -3.052758 0.044474942 0.0051301339 0.1577706 -0.029475904 -3.052758 0 1564600 -3.0527581 -3.0527581 0.0068228755 -0.0074102125 0.015705453 0.012173386 -3.0527581 0 1564700 -3.0527581 -3.0527581 2.0463162e-07 7.894235e-06 1.6149866e-05 -2.3430206e-05 -3.0527581 0 1564706 -3.0527581 -3.0527581 5.6456732e-05 -1.7787378e-05 0.00011892835 6.8229229e-05 -3.0527581 0 Loop time of 5.52471 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 = -3.0524658821 -3.05275810002 -3.05275810002 Force two-norm initial, final = 0.0336218 2.35195e-07 Force max component initial, final = 0.0323664 1.62854e-07 Final line search alpha, max atom move = 0.5 8.14269e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3871 | 5.3871 | 5.3871 | 0.0 | 97.51 Neigh | 0.015852 | 0.015852 | 0.015852 | 0.0 | 0.29 Comm | 0.032326 | 0.032326 | 0.032326 | 0.0 | 0.59 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.01 Other | | 0.08899 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 1564706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564706 -3.0548415 -3.0548415 -7.6610657 -2.6604819 1.621592 -21.944307 -3.0548415 0 1564800 -3.0550887 -3.0550887 0.54160189 0.90521062 0.66048562 0.059109409 -3.0550887 0 1564900 -3.0550964 -3.0550964 -0.020417599 -0.32656991 -0.18285061 0.44816772 -3.0550964 0 1565000 -3.0550978 -3.0550978 0.12989884 0.26446632 0.093409667 0.031820544 -3.0550978 0 1565100 -3.0550982 -3.0550982 0.019386056 0.042120982 0.018615197 -0.00257801 -3.0550982 0 1565200 -3.0550982 -3.0550982 0.0031535278 0.0036256421 0.018303292 -0.012468351 -3.0550982 0 1565300 -3.0550982 -3.0550982 -0.00044765207 0.0013887039 7.487325e-05 -0.0028065334 -3.0550982 0 1565400 -3.0550982 -3.0550982 -4.379325e-05 -2.6073287e-05 -6.5774406e-06 -9.8729023e-05 -3.0550982 0 1565410 -3.0550982 -3.0550982 -7.7988567e-06 -1.0537955e-05 -1.0027047e-05 -2.8315688e-06 -3.0550982 0 Loop time of 10.8528 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 = -3.05484153325 -3.05509820317 -3.05509820317 Force two-norm initial, final = 0.0314597 2.65425e-08 Force max component initial, final = 0.0300486 1.44209e-08 Final line search alpha, max atom move = 0.5 7.21045e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.594 | 10.594 | 10.594 | 0.0 | 97.62 Neigh | 0.020238 | 0.020238 | 0.020238 | 0.0 | 0.19 Comm | 0.063115 | 0.063115 | 0.063115 | 0.0 | 0.58 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.01 Other | | 0.1746 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147274 ave 147274 max 147274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147274 Ave neighs/atom = 1269.6 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 : 1565410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565410 -3.0568732 -3.0568732 -6.4879791 -3.8607855 2.5736674 -18.176819 -3.0568732 0 1565500 -3.0570432 -3.0570432 -0.099493729 1.1485608 0.038405651 -1.4854476 -3.0570432 0 1565600 -3.0570516 -3.0570516 0.31987443 0.12763982 0.28325462 0.54872884 -3.0570516 0 1565700 -3.0570526 -3.0570526 -0.21265258 -0.13749718 -0.16329237 -0.3371682 -3.0570526 0 1565800 -3.057053 -3.057053 -0.062257522 -0.044784014 0.052430527 -0.19441908 -3.057053 0 1565900 -3.057053 -3.057053 0.00010229131 -0.0013320473 0.00031744813 0.0013214731 -3.057053 0 1566000 -3.057053 -3.057053 -0.0024244204 -0.0019258716 -0.0023859281 -0.0029614615 -3.057053 0 1566100 -3.057053 -3.057053 8.1421342e-05 5.3013342e-05 0.00010771865 8.3532032e-05 -3.057053 0 1566116 -3.057053 -3.057053 7.6953844e-09 7.4644293e-07 -1.3794548e-06 6.5609801e-07 -3.057053 0 Loop time of 10.8526 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 = -3.05687320116 -3.05705300346 -3.05705300346 Force two-norm initial, final = 0.0266161 3.15513e-08 Force max component initial, final = 0.0248764 6.63327e-09 Final line search alpha, max atom move = 0.5 3.31664e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.603 | 10.603 | 10.603 | 0.0 | 97.70 Neigh | 0.01219 | 0.01219 | 0.01219 | 0.0 | 0.11 Comm | 0.062177 | 0.062177 | 0.062177 | 0.0 | 0.57 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.01 Other | | 0.1742 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147314 ave 147314 max 147314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147314 Ave neighs/atom = 1269.95 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 : 1566116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566116 -3.058277 -3.058277 -4.4450089 -4.8594331 3.7319521 -12.207546 -3.058277 0 1566200 -3.058362 -3.058362 -0.035838719 0.39657507 0.23810461 -0.74219584 -3.058362 0 1566300 -3.0583641 -3.0583641 -0.21884487 -0.27301127 -0.25553451 -0.12798883 -3.0583641 0 1566400 -3.0583643 -3.0583643 0.08517425 -0.0076912667 0.02957325 0.23364077 -3.0583643 0 1566500 -3.0583644 -3.0583644 -0.032346548 -0.0055695945 -0.059123431 -0.032346617 -3.0583644 0 1566600 -3.0583645 -3.0583645 0.0025572046 -0.014927896 0.012702148 0.0098973619 -3.0583645 0 1566700 -3.0583645 -3.0583645 0.0026216087 0.0083470402 -0.0015815431 0.001099329 -3.0583645 0 1566800 -3.0583645 -3.0583645 -0.00020055481 -0.00030427056 -8.380141e-05 -0.00021359247 -3.0583645 0 1566826 -3.0583645 -3.0583645 -2.646522e-07 9.7980476e-06 4.8735962e-06 -1.54656e-05 -3.0583645 0 Loop time of 10.9011 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 = -3.05827700578 -3.05836449885 -3.05836449885 Force two-norm initial, final = 0.0193322 4.56239e-08 Force max component initial, final = 0.0166998 2.11584e-08 Final line search alpha, max atom move = 0.5 1.05792e-08 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.651 | 10.651 | 10.651 | 0.0 | 97.71 Neigh | 0.012064 | 0.012064 | 0.012064 | 0.0 | 0.11 Comm | 0.062388 | 0.062388 | 0.062388 | 0.0 | 0.57 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.01 Other | | 0.1748 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 1566826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566826 -3.0588679 -3.0588679 -1.8237475 -5.4607857 4.8712517 -4.8817085 -3.0588679 0 1566900 -3.0588901 -3.0588901 -0.17134708 -0.23096225 0.077461659 -0.36054066 -3.0588901 0 1567000 -3.0588911 -3.0588911 -0.19936712 -0.058734791 -0.14956885 -0.38979774 -3.0588911 0 1567100 -3.0588914 -3.0588914 -0.047286886 0.014617341 -0.06476407 -0.091713929 -3.0588914 0 1567200 -3.0588915 -3.0588915 -0.0028682261 -0.027365329 0.0073565153 0.011404135 -3.0588915 0 1567300 -3.0588916 -3.0588916 0.0039202968 0.017853709 -0.014385464 0.0082926456 -3.0588916 0 1567400 -3.0588916 -3.0588916 0.001031204 0.0015113348 0.0010549916 0.00052728554 -3.0588916 0 1567500 -3.0588916 -3.0588916 8.547022e-07 -4.5149378e-06 6.5373932e-06 5.4165118e-07 -3.0588916 0 1567533 -3.0588916 -3.0588916 -3.9006422e-08 -2.9519709e-08 -8.0804476e-08 -6.6950819e-09 -3.0588916 0 Loop time of 10.8421 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 = -3.05886785474 -3.05889156214 -3.05889156214 Force two-norm initial, final = 0.0122995 2.36573e-09 Force max component initial, final = 0.00746821 5.47517e-10 Final line search alpha, max atom move = 0.5 2.73758e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.606 | 10.606 | 10.606 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061611 | 0.061611 | 0.061611 | 0.0 | 0.57 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.01 Other | | 0.1736 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147294 ave 147294 max 147294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147294 Ave neighs/atom = 1269.78 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 : 1567533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567533 -3.0586734 -3.0586734 0.75420518 -5.5646987 5.6483282 2.178986 -3.0586734 0 1567600 -3.0586835 -3.0586835 -0.12544102 -0.12898549 0.12292168 -0.37025924 -3.0586835 0 1567700 -3.0586839 -3.0586839 0.088247746 0.14962478 -0.005227199 0.12034565 -3.0586839 0 1567800 -3.058684 -3.058684 -0.017403304 -0.042139035 0.053337338 -0.063408215 -3.058684 0 1567900 -3.0586841 -3.0586841 0.00022276577 0.0027529186 -0.0024171063 0.00033248497 -3.0586841 0 1568000 -3.0586841 -3.0586841 -4.6920206e-05 -0.00031120814 0.00025596074 -8.5513215e-05 -3.0586841 0 1568088 -3.0586841 -3.0586841 -4.9608036e-05 -5.4500856e-05 -6.0346508e-05 -3.3976744e-05 -3.0586841 0 Loop time of 8.42498 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05867336182 -3.05868406788 -3.05868406788 Force two-norm initial, final = 0.0113718 1.20748e-07 Force max component initial, final = 0.00772385 8.25056e-08 Final line search alpha, max atom move = 1 8.25056e-08 Iterations, force evaluations = 555 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2412 | 8.2412 | 8.2412 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047965 | 0.047965 | 0.047965 | 0.0 | 0.57 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.01 Other | | 0.1352 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 1568088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568088 -3.0579159 -3.0579159 2.7440769 -5.1909744 5.8900225 7.5331827 -3.0579159 0 1568100 -3.0579405 -3.0579405 -0.25330183 0.29113862 -0.86100616 -0.19003795 -3.0579405 0 1568200 -3.057946 -3.057946 0.25085518 0.081342496 0.097443231 0.5737798 -3.057946 0 1568300 -3.0579464 -3.0579464 -0.0099032026 -0.050543829 0.054956426 -0.034122205 -3.0579464 0 1568400 -3.0579464 -3.0579464 -0.0071734749 0.023426702 0.041160766 -0.086107893 -3.0579464 0 1568500 -3.0579464 -3.0579464 -0.0011894919 0.0022620036 -0.0057288389 -0.00010164052 -3.0579464 0 1568600 -3.0579464 -3.0579464 1.127387e-06 -0.0017698001 0.004196984 -0.0024238018 -3.0579464 0 1568700 -3.0579464 -3.0579464 0.00019747488 -0.00034271428 0.00012949156 0.00080564738 -3.0579464 0 1568800 -3.0579464 -3.0579464 -2.4738989e-06 -6.2753656e-05 1.9245788e-05 3.6086171e-05 -3.0579464 0 1568804 -3.0579464 -3.0579464 2.5899008e-06 2.9916855e-06 -4.1525437e-07 5.1932714e-06 -3.0579464 0 Loop time of 10.9851 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 = -3.05791587091 -3.05794644273 -3.05794644273 Force two-norm initial, final = 0.0151979 5.66277e-08 Force max component initial, final = 0.0103017 1.08937e-08 Final line search alpha, max atom move = 0.5 5.44684e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.741 | 10.741 | 10.741 | 0.0 | 97.78 Neigh | 0.0039668 | 0.0039668 | 0.0039668 | 0.0 | 0.04 Comm | 0.06297 | 0.06297 | 0.06297 | 0.0 | 0.57 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.01 Other | | 0.1765 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 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 : 1568804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568804 -3.0586608 -3.0586608 -2.5487655 -0.37423135 -0.23668574 -7.0353795 -3.0586608 0 1568900 -3.0586857 -3.0586857 0.0044923615 -0.032754793 0.13354761 -0.087315732 -3.0586857 0 1569000 -3.0586863 -3.0586863 0.042278751 0.069913548 -0.00097162614 0.057894332 -3.0586863 0 1569100 -3.0586864 -3.0586864 -0.022819197 -0.012913706 -0.013293022 -0.042250864 -3.0586864 0 1569200 -3.0586864 -3.0586864 0.0010160133 0.00097708991 -0.00072379603 0.0027947461 -3.0586864 0 1569300 -3.0586864 -3.0586864 -0.0010113411 0.0025576039 0.0019554796 -0.0075471068 -3.0586864 0 1569400 -3.0586864 -3.0586864 -0.00037294383 -0.00043945148 -0.0004461067 -0.00023327331 -3.0586864 0 1569500 -3.0586864 -3.0586864 1.2648204e-05 -1.9821714e-05 -1.2427433e-05 7.0193759e-05 -3.0586864 0 1569514 -3.0586864 -3.0586864 1.0738302e-08 1.5629443e-07 -3.6342125e-08 -8.7737403e-08 -3.0586864 0 Loop time of 10.9104 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 = -3.05866080036 -3.05868636692 -3.05868636692 Force two-norm initial, final = 0.0100287 1.23345e-08 Force max component initial, final = 0.00962244 2.95013e-09 Final line search alpha, max atom move = 0.5 1.47506e-09 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.667 | 10.667 | 10.667 | 0.0 | 97.77 Neigh | 0.0040529 | 0.0040529 | 0.0040529 | 0.0 | 0.04 Comm | 0.062267 | 0.062267 | 0.062267 | 0.0 | 0.57 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.01 Other | | 0.1759 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147522 ave 147522 max 147522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147522 Ave neighs/atom = 1271.74 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 : 1569514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569514 -3.0576939 -3.0576939 3.5898498 -4.836241 5.9941067 9.6116835 -3.0576939 0 1569600 -3.0577382 -3.0577382 0.073449149 0.053608644 0.16773862 -0.00099981598 -3.0577382 0 1569700 -3.0577385 -3.0577385 -0.00070663941 -0.014740534 -0.0092925989 0.021913215 -3.0577385 0 1569800 -3.0577385 -3.0577385 -0.00028136122 0.00039766885 0.00080854123 -0.0020502937 -3.0577385 0 1569869 -3.0577385 -3.0577385 3.4214293e-08 -1.6895694e-06 5.2845446e-07 1.2637579e-06 -3.0577385 0 Loop time of 5.46343 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 = -3.05769387481 -3.057738535 -3.057738535 Force two-norm initial, final = 0.0172659 5.33579e-08 Force max component initial, final = 0.0131441 1.38446e-08 Final line search alpha, max atom move = 0.5 6.92228e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3359 | 5.3359 | 5.3359 | 0.0 | 97.66 Neigh | 0.0080671 | 0.0080671 | 0.0080671 | 0.0 | 0.15 Comm | 0.031505 | 0.031505 | 0.031505 | 0.0 | 0.58 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.01 Other | | 0.08758 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147446 ave 147446 max 147446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147446 Ave neighs/atom = 1271.09 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 : 1569869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569869 -3.0566458 -3.0566458 3.9941518 -3.9728117 5.3008702 10.654397 -3.0566458 0 1569900 -3.0566942 -3.0566942 -0.76149101 -2.0856723 0.76757146 -0.96637219 -3.0566942 0 1570000 -3.0566983 -3.0566983 -0.013154703 -0.01597658 0.018747342 -0.042234871 -3.0566983 0 1570100 -3.0566983 -3.0566983 0.0095146629 -0.011667392 0.014344801 0.025866579 -3.0566983 0 1570200 -3.0566983 -3.0566983 -0.013659074 -0.014553142 0.0072438598 -0.03366794 -3.0566983 0 1570300 -3.0566983 -3.0566983 -0.0007421085 -0.001868643 0.0030975527 -0.0034552352 -3.0566983 0 1570400 -3.0566983 -3.0566983 0.00041597694 0.00053969285 0.00016822949 0.00054000847 -3.0566983 0 1570500 -3.0566983 -3.0566983 -6.3957245e-05 -0.00012325856 -3.2290452e-05 -3.6322721e-05 -3.0566983 0 1570576 -3.0566983 -3.0566983 -1.0796882e-08 -4.5340309e-08 1.1213358e-08 1.736305e-09 -3.0566983 0 Loop time of 10.8605 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 = -3.05664581217 -3.05669833977 -3.05669833977 Force two-norm initial, final = 0.0176557 9.13691e-10 Force max component initial, final = 0.0145729 1.99504e-10 Final line search alpha, max atom move = 0.5 9.9752e-11 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.615 | 10.615 | 10.615 | 0.0 | 97.74 Neigh | 0.008111 | 0.008111 | 0.008111 | 0.0 | 0.07 Comm | 0.062119 | 0.062119 | 0.062119 | 0.0 | 0.57 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.01 Other | | 0.1744 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147486 ave 147486 max 147486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147486 Ave neighs/atom = 1271.43 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 : 1570576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570576 -3.0556817 -3.0556817 3.7453317 -3.117654 4.3600237 9.9936253 -3.0556817 0 1570600 -3.0557217 -3.0557217 -0.16583742 0.1220852 -1.684744 1.0651465 -3.0557217 0 1570700 -3.055727 -3.055727 0.14822352 0.31359702 -0.063981945 0.19505549 -3.055727 0 1570800 -3.0557275 -3.0557275 -0.022864394 0.034392667 -0.037550291 -0.06543556 -3.0557275 0 1570900 -3.0557276 -3.0557276 -0.015960037 -0.012187434 -0.00441497 -0.031277707 -3.0557276 0 1571000 -3.0557276 -3.0557276 0.0048841744 0.00036795331 -0.0014814163 0.015765986 -3.0557276 0 1571100 -3.0557276 -3.0557276 0.009011015 0.011968523 0.0080803331 0.0069841886 -3.0557276 0 1571200 -3.0557276 -3.0557276 0.00047448558 0.002508912 0.0017909705 -0.0028764257 -3.0557276 0 1571300 -3.0557276 -3.0557276 -7.0091844e-06 5.1787558e-05 8.3977036e-05 -0.00015679215 -3.0557276 0 1571301 -3.0557276 -3.0557276 -7.0091844e-06 5.1787558e-05 8.3977036e-05 -0.00015679215 -3.0557276 0 Loop time of 11.1095 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 = -3.05568166459 -3.05572758444 -3.05572758444 Force two-norm initial, final = 0.0159939 2.87838e-07 Force max component initial, final = 0.0136722 2.14497e-07 Final line search alpha, max atom move = 0.5 1.07248e-07 Iterations, force evaluations = 725 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 97.74 Neigh | 0.0080199 | 0.0080199 | 0.0080199 | 0.0 | 0.07 Comm | 0.063731 | 0.063731 | 0.063731 | 0.0 | 0.57 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.01 Other | | 0.1779 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147570 ave 147570 max 147570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147570 Ave neighs/atom = 1272.16 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 : 1571301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571301 -3.0548946 -3.0548946 3.1004396 -2.3028581 3.3300628 8.2741141 -3.0548946 0 1571400 -3.0549261 -3.0549261 -0.10558091 0.31627281 0.066489046 -0.69950457 -3.0549261 0 1571500 -3.0549263 -3.0549263 0.080779932 0.06089627 0.062558894 0.11888463 -3.0549263 0 1571600 -3.0549263 -3.0549263 -0.015279277 -0.021718874 0.0066292884 -0.030748245 -3.0549263 0 1571700 -3.0549263 -3.0549263 -7.866394e-05 -3.4724681e-05 0.00021673591 -0.00041800305 -3.0549263 0 1571800 -3.0549263 -3.0549263 0.00017891121 7.024843e-05 0.00020917467 0.00025731053 -3.0549263 0 1571900 -3.0549263 -3.0549263 -3.0331944e-08 -7.4938147e-08 -6.570576e-08 4.9648076e-08 -3.0549263 0 1572000 -3.0549263 -3.0549263 -4.8359611e-08 -2.6800853e-09 -1.7597055e-08 -1.2480169e-07 -3.0549263 0 1572027 -3.0549263 -3.0549263 2.2195379e-08 3.6902197e-08 6.7232219e-10 2.9011618e-08 -3.0549263 0 Loop time of 11.1406 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 = -3.05489455755 -3.05492634101 -3.05492634101 Force two-norm initial, final = 0.0130096 6.50457e-11 Force max component initial, final = 0.0113222 5.05094e-11 Final line search alpha, max atom move = 1 5.05094e-11 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.888 | 10.888 | 10.888 | 0.0 | 97.74 Neigh | 0.0079982 | 0.0079982 | 0.0079982 | 0.0 | 0.07 Comm | 0.063752 | 0.063752 | 0.063752 | 0.0 | 0.57 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.01 Other | | 0.1795 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147562 ave 147562 max 147562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147562 Ave neighs/atom = 1272.09 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 : 1572027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572027 -3.0543339 -3.0543339 2.2141784 -1.5498514 2.2581437 5.934243 -3.0543339 0 1572100 -3.0543505 -3.0543505 0.14237291 0.077200587 0.35283225 -0.0029141052 -3.0543505 0 1572200 -3.0543509 -3.0543509 -0.050802526 0.013623373 -0.061258956 -0.104772 -3.0543509 0 1572300 -3.0543509 -3.0543509 -0.014335725 -0.0074320687 -0.037855331 0.002280225 -3.0543509 0 1572400 -3.0543509 -3.0543509 -0.0079091096 -0.0041863576 -0.012190297 -0.0073506739 -3.0543509 0 1572500 -3.0543509 -3.0543509 -0.0026820518 0.00038386102 -0.0064601636 -0.001969853 -3.0543509 0 1572600 -3.0543509 -3.0543509 -0.0011101589 -0.0016071755 -0.00064063887 -0.0010826623 -3.0543509 0 1572700 -3.0543509 -3.0543509 -0.00010949028 -0.00010698887 -0.000118279 -0.00010320296 -3.0543509 0 1572736 -3.0543509 -3.0543509 -4.0997878e-07 -1.1082704e-06 6.5144097e-06 -6.6360756e-06 -3.0543509 0 Loop time of 10.8691 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 = -3.05433391276 -3.05435090038 -3.05435090038 Force two-norm initial, final = 0.00924569 3.00796e-07 Force max component initial, final = 0.00812181 5.29277e-08 Final line search alpha, max atom move = 0.5 2.64638e-08 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.627 | 10.627 | 10.627 | 0.0 | 97.77 Neigh | 0.0040939 | 0.0040939 | 0.0040939 | 0.0 | 0.04 Comm | 0.062096 | 0.062096 | 0.062096 | 0.0 | 0.57 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.01 Other | | 0.1751 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147322 ave 147322 max 147322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147322 Ave neighs/atom = 1270.02 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572736 -3.0540242 -3.0540242 1.2326459 -0.81723536 1.2232829 3.29189 -3.0540242 0 1572800 -3.0540299 -3.0540299 -0.02816209 -0.36699806 0.045293064 0.23721873 -3.0540299 0 1572900 -3.0540302 -3.0540302 0.067518152 0.071466198 0.029568802 0.10151945 -3.0540302 0 1573000 -3.0540303 -3.0540303 0.050285627 0.031806031 0.081163418 0.037887431 -3.0540303 0 1573100 -3.0540303 -3.0540303 0.0031146254 -0.025026373 0.058176675 -0.023806426 -3.0540303 0 1573200 -3.0540303 -3.0540303 0.00048903538 -0.0039886317 -0.0015396327 0.0069953706 -3.0540303 0 1573300 -3.0540303 -3.0540303 -6.5329803e-05 -9.9298489e-05 -1.5766874e-05 -8.0924047e-05 -3.0540303 0 1573400 -3.0540303 -3.0540303 1.3894005e-06 6.9648898e-06 3.8272122e-07 -3.1794097e-06 -3.0540303 0 1573440 -3.0540303 -3.0540303 2.2476889e-07 1.7314644e-06 3.5759958e-07 -1.4147573e-06 -3.0540303 0 Loop time of 10.8244 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 = -3.05402424725 -3.05403031186 -3.05403031186 Force two-norm initial, final = 0.00512697 4.02654e-09 Force max component initial, final = 0.00450599 2.37029e-09 Final line search alpha, max atom move = 0.5 1.18514e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.588 | 10.588 | 10.588 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061326 | 0.061326 | 0.061326 | 0.0 | 0.57 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.01 Other | | 0.1739 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147642 ave 147642 max 147642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147642 Ave neighs/atom = 1272.78 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 : 1573440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573440 -3.0539759 -3.0539759 0.22031691 -0.12176317 0.21645196 0.56626194 -3.0539759 0 1573500 -3.0539771 -3.0539771 0.01408478 0.0023284878 0.032526359 0.0073994929 -3.0539771 0 1573600 -3.0539772 -3.0539772 0.0012421202 -0.010238192 0.02234615 -0.0083815977 -3.0539772 0 1573700 -3.0539772 -3.0539772 -0.0023319577 -0.0030098849 -0.00066853243 -0.0033174558 -3.0539772 0 1573795 -3.0539772 -3.0539772 -2.2402609e-08 9.9201184e-07 -1.9781685e-07 -8.6140281e-07 -3.0539772 0 Loop time of 5.43463 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 = -3.05397594271 -3.05397719706 -3.05397719706 Force two-norm initial, final = 0.00105336 4.62743e-08 Force max component initial, final = 0.000775167 9.36535e-09 Final line search alpha, max atom move = 0.5 4.68267e-09 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.316 | 5.316 | 5.316 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030943 | 0.030943 | 0.030943 | 0.0 | 0.57 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Other | | 0.08724 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147654 ave 147654 max 147654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147654 Ave neighs/atom = 1272.88 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 : 1573795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573795 -3.0541901 -3.0541901 -0.7907548 0.54843322 -0.76958874 -2.1511089 -3.0541901 0 1573800 -3.0541923 -3.0541923 0.081492344 0.32804502 0.31158574 -0.39515372 -3.0541923 0 1573900 -3.0541933 -3.0541933 0.055372878 0.061655174 0.050644981 0.053818479 -3.0541933 0 1574000 -3.0541933 -3.0541933 0.008608268 -0.062165657 0.043122212 0.04486825 -3.0541933 0 1574100 -3.0541934 -3.0541934 -0.026090667 -0.016889976 -0.047921365 -0.013460659 -3.0541934 0 1574200 -3.0541934 -3.0541934 0.00029960965 -0.0013989389 0.0011850364 0.0011127315 -3.0541934 0 1574300 -3.0541934 -3.0541934 -2.2635172e-05 -2.2674573e-05 -2.508657e-05 -2.0144373e-05 -3.0541934 0 1574400 -3.0541934 -3.0541934 7.250599e-07 6.3012958e-07 1.2610569e-06 2.8399327e-07 -3.0541934 0 1574500 -3.0541934 -3.0541934 1.641873e-10 -1.601558e-09 7.0086847e-09 -4.9145648e-09 -3.0541934 0 1574501 -3.0541934 -3.0541934 1.641873e-10 -1.601558e-09 7.0086847e-09 -4.9145648e-09 -3.0541934 0 Loop time of 10.8627 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 = -3.05419008558 -3.05419336133 -3.05419336133 Force two-norm initial, final = 0.00336632 1.64226e-10 Force max component initial, final = 0.00294473 3.70994e-11 Final line search alpha, max atom move = 0.5 1.85497e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.625 | 10.625 | 10.625 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061981 | 0.061981 | 0.061981 | 0.0 | 0.57 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.01 Other | | 0.1744 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147646 ave 147646 max 147646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147646 Ave neighs/atom = 1272.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574501 -3.0546593 -3.0546593 -1.7324371 1.215634 -1.7286009 -4.6843444 -3.0546593 0 1574600 -3.0546708 -3.0546708 0.010225027 -0.027739572 0.076001752 -0.017587099 -3.0546708 0 1574700 -3.0546709 -3.0546709 0.017748735 0.026969135 0.0064977825 0.019779288 -3.0546709 0 1574800 -3.0546709 -3.0546709 0.00032826918 -0.0082004763 0.0064998472 0.0026854366 -3.0546709 0 1574900 -3.0546709 -3.0546709 -0.00049344564 0.0015912322 -0.0031492808 7.7711655e-05 -3.0546709 0 1575000 -3.0546709 -3.0546709 0.00023283457 0.0005042766 -6.6826866e-05 0.00026105397 -3.0546709 0 1575100 -3.0546709 -3.0546709 -0.00014387171 -0.00010632247 -0.00020435372 -0.00012093892 -3.0546709 0 1575181 -3.0546709 -3.0546709 2.8747686e-06 2.1390504e-06 -4.4537425e-07 6.9306296e-06 -3.0546709 0 Loop time of 10.4209 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 = -3.05465932281 -3.05467091706 -3.05467091706 Force two-norm initial, final = 0.00727646 1.00518e-08 Force max component initial, final = 0.00641226 9.4873e-09 Final line search alpha, max atom move = 1 9.4873e-09 Iterations, force evaluations = 680 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.193 | 10.193 | 10.193 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059257 | 0.059257 | 0.059257 | 0.0 | 0.57 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.01 Other | | 0.1675 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147610 ave 147610 max 147610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147610 Ave neighs/atom = 1272.5 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 : 1575181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575181 -3.0553638 -3.0553638 -2.5873846 1.8561619 -2.6791047 -6.939211 -3.0553638 0 1575200 -3.0553848 -3.0553848 -0.17778678 -0.17317031 0.17153148 -0.5317215 -3.0553848 0 1575300 -3.0553881 -3.0553881 -0.020213195 -0.28300469 0.049008713 0.17335639 -3.0553881 0 1575400 -3.0553883 -3.0553883 0.077818143 0.092465533 0.11757325 0.023415646 -3.0553883 0 1575500 -3.0553883 -3.0553883 -0.032783896 -0.01217799 -0.01792065 -0.068253049 -3.0553883 0 1575600 -3.0553883 -3.0553883 0.0019519922 0.0035777964 -0.0078267536 0.010104934 -3.0553883 0 1575700 -3.0553883 -3.0553883 -0.0023329061 -0.0002141493 4.6026004e-05 -0.0068305949 -3.0553883 0 1575800 -3.0553883 -3.0553883 0.0028144576 -0.00055171153 0.0029972667 0.0059978177 -3.0553883 0 1575887 -3.0553883 -3.0553883 -5.0911708e-07 2.6808318e-06 -2.9656486e-06 -1.2425344e-06 -3.0553883 0 Loop time of 10.8653 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 = -3.05536379293 -3.05538831177 -3.05538831177 Force two-norm initial, final = 0.0108327 2.37878e-07 Force max component initial, final = 0.00949784 5.28506e-08 Final line search alpha, max atom move = 0.5 2.64253e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.622 | 10.622 | 10.622 | 0.0 | 97.76 Neigh | 0.0050111 | 0.0050111 | 0.0050111 | 0.0 | 0.05 Comm | 0.06193 | 0.06193 | 0.06193 | 0.0 | 0.57 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.01 Other | | 0.175 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147654 ave 147654 max 147654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147654 Ave neighs/atom = 1272.88 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575887 -3.0562635 -3.0562635 -3.2426553 2.5776561 -3.5957309 -8.7098913 -3.0562635 0 1575900 -3.0562951 -3.0562951 -0.38550716 -0.10928866 -1.1200914 0.072858594 -3.0562951 0 1576000 -3.0563015 -3.0563015 -0.38005923 -0.54549284 -0.4540808 -0.14060406 -3.0563015 0 1576100 -3.0563021 -3.0563021 -0.061924316 -0.093847078 -0.014626021 -0.077299848 -3.0563021 0 1576200 -3.0563021 -3.0563021 -0.0096109896 0.012816271 -0.019632642 -0.022016598 -3.0563021 0 1576300 -3.0563021 -3.0563021 0.00083724085 -0.0029202101 0.020596081 -0.015164148 -3.0563021 0 1576400 -3.0563021 -3.0563021 0.00035616241 -0.0021063561 -0.002174244 0.0053490873 -3.0563021 0 1576500 -3.0563021 -3.0563021 5.37552e-06 0.00016412774 0.00017462604 -0.00032262722 -3.0563021 0 1576593 -3.0563021 -3.0563021 -1.0715436e-06 -9.81019e-06 1.0395088e-05 -3.7995291e-06 -3.0563021 0 Loop time of 10.8852 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 = -3.05626351113 -3.05630211179 -3.05630211179 Force two-norm initial, final = 0.0137845 2.28508e-07 Force max component initial, final = 0.0119195 5.56158e-08 Final line search alpha, max atom move = 0.5 2.78079e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.644 | 10.644 | 10.644 | 0.0 | 97.78 Neigh | 0.0040421 | 0.0040421 | 0.0040421 | 0.0 | 0.04 Comm | 0.061962 | 0.061962 | 0.061962 | 0.0 | 0.57 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.01 Other | | 0.1745 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147686 ave 147686 max 147686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147686 Ave neighs/atom = 1273.16 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576593 -3.057284 -3.057284 -3.598946 3.3199015 -4.4569427 -9.6597967 -3.057284 0 1576600 -3.0573169 -3.0573169 0.076096816 -0.27071917 -0.18880927 0.68781889 -3.0573169 0 1576700 -3.0573322 -3.0573322 0.20144019 0.42025249 0.002073683 0.18199439 -3.0573322 0 1576800 -3.0573322 -3.0573322 0.024700836 0.088282709 0.0066207867 -0.020800989 -3.0573322 0 1576900 -3.0573322 -3.0573322 2.2611269e-05 0.0057019111 -0.002198381 -0.0034356963 -3.0573322 0 1576948 -3.0573322 -3.0573322 1.06576e-07 6.2033177e-07 -1.5692612e-07 -1.4367766e-07 -3.0573322 0 Loop time of 5.46788 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 = -3.05728400024 -3.05733224104 -3.05733224104 Force two-norm initial, final = 0.0157007 1.50542e-07 Force max component initial, final = 0.0132167 3.18697e-08 Final line search alpha, max atom move = 0.5 1.59349e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3398 | 5.3398 | 5.3398 | 0.0 | 97.66 Neigh | 0.008229 | 0.008229 | 0.008229 | 0.0 | 0.15 Comm | 0.031498 | 0.031498 | 0.031498 | 0.0 | 0.58 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Other | | 0.08787 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147722 ave 147722 max 147722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147722 Ave neighs/atom = 1273.47 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 : 1576948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576948 -3.0582965 -3.0582965 -3.5053894 4.1042406 -5.2097915 -9.4106173 -3.0582965 0 1577000 -3.0583403 -3.0583403 -0.14353023 0.45171305 -1.2019801 0.31967632 -3.0583403 0 1577100 -3.058343 -3.058343 -0.041433659 -0.13828829 0.17510175 -0.16111444 -3.058343 0 1577200 -3.0583433 -3.0583433 0.0026575957 0.032098045 -0.029158659 0.0050334012 -3.0583433 0 1577300 -3.0583433 -3.0583433 -0.0063781372 -0.0091297513 -0.016290428 0.006285768 -3.0583433 0 1577400 -3.0583433 -3.0583433 -0.0031749913 -0.0049732757 -0.0051670946 0.00061539646 -3.0583433 0 1577500 -3.0583433 -3.0583433 -0.0016314832 -0.00053648627 -0.00027588445 -0.0040820788 -3.0583433 0 1577600 -3.0583433 -3.0583433 -0.0022954609 -0.0032406712 -0.0042981374 0.00065242591 -3.0583433 0 1577700 -3.0583433 -3.0583433 -0.006087051 0.00066332033 -0.012873377 -0.0060510966 -3.0583433 0 1577800 -3.0583433 -3.0583433 -0.00096894527 -0.0033134989 0.00035533183 5.133123e-05 -3.0583433 0 1577803 -3.0583433 -3.0583433 -0.00024493307 -0.00015501484 -0.00030421761 -0.00027556675 -3.0583433 0 Loop time of 13.1256 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 = -3.05829651917 -3.05834334295 -3.05834334295 Force two-norm initial, final = 0.0161714 6.65525e-07 Force max component initial, final = 0.0128729 4.16112e-07 Final line search alpha, max atom move = 1 4.16112e-07 Iterations, force evaluations = 855 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.831 | 12.831 | 12.831 | 0.0 | 97.75 Neigh | 0.0080862 | 0.0080862 | 0.0080862 | 0.0 | 0.06 Comm | 0.075025 | 0.075025 | 0.075025 | 0.0 | 0.57 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.01 Other | | 0.2108 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147506 ave 147506 max 147506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147506 Ave neighs/atom = 1271.6 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 : 1577803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577803 -3.0591016 -3.0591016 -2.7266739 4.9289962 -5.7480049 -7.3610129 -3.0591016 0 1577900 -3.0591318 -3.0591318 0.57869001 0.676671 0.50520777 0.55419126 -3.0591318 0 1578000 -3.0591326 -3.0591326 0.13169922 0.15853142 0.13625033 0.1003159 -3.0591326 0 1578100 -3.0591327 -3.0591327 0.040006645 0.04133329 0.047214335 0.031472311 -3.0591327 0 1578200 -3.0591327 -3.0591327 -0.02378958 -0.066411523 0.00063509713 -0.0055923141 -3.0591327 0 1578300 -3.0591328 -3.0591328 0.00038400728 0.00045771087 -0.0010140593 0.0017083703 -3.0591328 0 1578400 -3.0591328 -3.0591328 7.0863864e-06 -1.1196377e-05 5.7392348e-05 -2.4936811e-05 -3.0591328 0 1578500 -3.0591328 -3.0591328 -9.1087328e-07 2.136106e-07 -1.4329215e-06 -1.5133089e-06 -3.0591328 0 1578509 -3.0591328 -3.0591328 -1.4541648e-09 3.0541683e-08 -4.8639363e-08 1.3735186e-08 -3.0591328 0 Loop time of 10.8433 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 = -3.05910159102 -3.05913275596 -3.05913275596 Force two-norm initial, final = 0.0147436 7.08172e-10 Force max component initial, final = 0.0100671 1.3459e-10 Final line search alpha, max atom move = 0.5 6.72949e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.598 | 10.598 | 10.598 | 0.0 | 97.74 Neigh | 0.008215 | 0.008215 | 0.008215 | 0.0 | 0.08 Comm | 0.062195 | 0.062195 | 0.062195 | 0.0 | 0.57 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.01 Other | | 0.1742 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147486 ave 147486 max 147486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147486 Ave neighs/atom = 1271.43 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 : 1578509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578509 -3.0594368 -3.0594368 -1.0792477 5.6465976 -5.9272993 -2.9570414 -3.0594368 0 1578600 -3.0594485 -3.0594485 -0.1521907 0.015594257 0.0041544164 -0.47632077 -3.0594485 0 1578700 -3.0594487 -3.0594487 0.021266051 -0.062472472 -0.042623135 0.16889376 -3.0594487 0 1578800 -3.0594488 -3.0594488 0.00043365745 0.0015531976 0.0014490755 -0.0017013008 -3.0594488 0 1578900 -3.0594488 -3.0594488 -9.2669285e-05 -0.00042746733 0.00014169942 7.7600464e-06 -3.0594488 0 1579000 -3.0594488 -3.0594488 -1.1957925e-05 -6.4940912e-06 -2.3219863e-05 -6.1598205e-06 -3.0594488 0 1579061 -3.0594488 -3.0594488 9.0107006e-07 1.0210879e-06 1.210733e-07 1.561049e-06 -3.0594488 0 Loop time of 8.44776 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 = -3.05943684901 -3.0594487503 -3.0594487503 Force two-norm initial, final = 0.0120264 2.56443e-09 Force max component initial, final = 0.00810498 2.13462e-09 Final line search alpha, max atom move = 1 2.13462e-09 Iterations, force evaluations = 552 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2626 | 8.2626 | 8.2626 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048196 | 0.048196 | 0.048196 | 0.0 | 0.57 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.01 Other | | 0.1363 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147218 ave 147218 max 147218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147218 Ave neighs/atom = 1269.12 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 : 1579061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579061 -3.0590452 -3.0590452 1.4371971 6.081373 -5.6118182 3.8420366 -3.0590452 0 1579100 -3.059063 -3.059063 -0.33399072 -0.25208518 0.055863814 -0.80575079 -3.059063 0 1579200 -3.059064 -3.059064 -0.058927547 -0.01503528 -0.03692007 -0.12482729 -3.059064 0 1579300 -3.059064 -3.059064 -0.018244582 -0.027863112 -0.02906524 0.0021946065 -3.059064 0 1579400 -3.059064 -3.059064 -0.0003466813 -0.00030216262 -4.0167372e-05 -0.00069771392 -3.059064 0 1579500 -3.059064 -3.059064 0.00068210467 -9.0334416e-05 0.00058353213 0.0015531163 -3.059064 0 1579573 -3.059064 -3.059064 -0.00023101295 -0.00015622418 -0.00017467278 -0.0003621419 -3.059064 0 Loop time of 7.85755 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 = energy tolerance Energy initial, next-to-last, final = -3.0590452 -3.05906400248 -3.05906400248 Force two-norm initial, final = 0.0126957 5.90803e-07 Force max component initial, final = 0.00831514 4.95148e-07 Final line search alpha, max atom move = 1 4.95148e-07 Iterations, force evaluations = 512 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6817 | 7.6817 | 7.6817 | 0.0 | 97.76 Neigh | 0.0040233 | 0.0040233 | 0.0040233 | 0.0 | 0.05 Comm | 0.045057 | 0.045057 | 0.045057 | 0.0 | 0.57 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.01 Other | | 0.1261 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147286 ave 147286 max 147286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147286 Ave neighs/atom = 1269.71 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 : 1579573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579573 -3.0578037 -3.0578037 4.493305 6.0378018 -4.8166184 12.258732 -3.0578037 0 1579600 -3.0578793 -3.0578793 0.45508149 0.57875702 3.0015508 -2.2150634 -3.0578793 0 1579700 -3.057884 -3.057884 -0.0088390909 -0.059297486 -0.083660368 0.11644058 -3.057884 0 1579800 -3.0578841 -3.0578841 -0.0016070577 -0.0030010851 -0.003292448 0.0014723601 -3.0578841 0 1579900 -3.0578841 -3.0578841 -0.0020894549 -0.002296314 -0.0021045552 -0.0018674956 -3.0578841 0 1579938 -3.0578841 -3.0578841 4.0319046e-06 4.8156854e-05 -4.4396771e-05 8.3356311e-06 -3.0578841 0 Loop time of 5.69874 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 = -3.05780370314 -3.05788412189 -3.05788412189 Force two-norm initial, final = 0.0204877 2.19664e-07 Force max component initial, final = 0.0167628 6.58575e-08 Final line search alpha, max atom move = 0.5 3.29287e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.56 | 5.56 | 5.56 | 0.0 | 97.56 Neigh | 0.013762 | 0.013762 | 0.013762 | 0.0 | 0.24 Comm | 0.033419 | 0.033419 | 0.033419 | 0.0 | 0.59 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.01 Other | | 0.09107 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579938 -3.0558203 -3.0558203 7.3803701 5.3494851 -3.7127347 20.50436 -3.0558203 0 1580000 -3.0560012 -3.0560012 0.65758986 1.1738285 0.7095646 0.089376481 -3.0560012 0 1580100 -3.0560074 -3.0560074 0.032735592 -0.17094187 -0.0055469594 0.27469561 -3.0560074 0 1580200 -3.0560079 -3.0560079 -0.13168537 -0.17512219 -0.097212605 -0.12272131 -3.0560079 0 1580300 -3.0560081 -3.0560081 0.0096554073 0.0035259162 0.018884614 0.0065556913 -3.0560081 0 1580400 -3.0560081 -3.0560081 0.029754235 0.031336189 0.018345691 0.039580824 -3.0560081 0 1580500 -3.0560081 -3.0560081 0.0035157659 0.0045648539 0.0037944181 0.0021880258 -3.0560081 0 1580600 -3.0560081 -3.0560081 8.4573403e-05 0.00021339532 -4.894437e-05 8.9269256e-05 -3.0560081 0 1580643 -3.0560081 -3.0560081 -4.801425e-06 2.1552563e-05 -8.4225084e-05 4.8268246e-05 -3.0560081 0 Loop time of 10.8212 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 = -3.05582029221 -3.05600807608 -3.05600807608 Force two-norm initial, final = 0.0305363 1.54811e-07 Force max component initial, final = 0.0280449 1.15262e-07 Final line search alpha, max atom move = 0.5 5.7631e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.576 | 10.576 | 10.576 | 0.0 | 97.74 Neigh | 0.0080447 | 0.0080447 | 0.0080447 | 0.0 | 0.07 Comm | 0.061997 | 0.061997 | 0.061997 | 0.0 | 0.57 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.01 Other | | 0.1739 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147202 ave 147202 max 147202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147202 Ave neighs/atom = 1268.98 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 : 1580643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580643 -3.053385 -3.053385 9.4567239 4.1404792 -2.5401323 26.769825 -3.053385 0 1580700 -3.0536729 -3.0536729 0.5747969 0.7611419 0.14755218 0.81569663 -3.0536729 0 1580800 -3.0536781 -3.0536781 -6.8525528e-05 0.045238895 -0.094107837 0.048663365 -3.0536781 0 1580900 -3.0536782 -3.0536782 -0.019366416 0.0025825287 -0.092148778 0.031467002 -3.0536782 0 1581000 -3.0536782 -3.0536782 -0.0010497921 -0.00077450889 -0.0010312632 -0.0013436042 -3.0536782 0 1581100 -3.0536782 -3.0536782 -0.00039373369 -0.00059442214 -0.00041392017 -0.00017285875 -3.0536782 0 1581200 -3.0536782 -3.0536782 8.3456836e-05 0.00020410275 -0.000370469 0.00041673676 -3.0536782 0 1581264 -3.0536782 -3.0536782 -0.0001051491 -0.0003690497 -5.9392216e-05 0.00011299462 -3.0536782 0 Loop time of 9.50107 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 = -3.05338500222 -3.05367824337 -3.05367824337 Force two-norm initial, final = 0.0386373 5.38707e-07 Force max component initial, final = 0.0366293 5.05267e-07 Final line search alpha, max atom move = 1 5.05267e-07 Iterations, force evaluations = 621 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2782 | 9.2782 | 9.2782 | 0.0 | 97.65 Neigh | 0.014189 | 0.014189 | 0.014189 | 0.0 | 0.15 Comm | 0.054876 | 0.054876 | 0.054876 | 0.0 | 0.58 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.01 Other | | 0.1529 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147010 ave 147010 max 147010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147010 Ave neighs/atom = 1267.33 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581264 -3.0508126 -3.0508126 10.409524 2.7103231 -1.6009012 30.119151 -3.0508126 0 1581300 -3.0511479 -3.0511479 -0.87723408 -0.50257884 -1.0783578 -1.0507656 -3.0511479 0 1581400 -3.0511656 -3.0511656 0.13188922 0.1739585 0.2978962 -0.076187043 -3.0511656 0 1581500 -3.0511657 -3.0511657 -0.0043975745 0.0021567029 0.0020896178 -0.017439044 -3.0511657 0 1581600 -3.0511657 -3.0511657 -0.0021485807 -0.0043621718 -0.0044752547 0.0023916845 -3.0511657 0 1581700 -3.0511657 -3.0511657 -0.00060619337 -0.00068653901 -0.00026753545 -0.00086450566 -3.0511657 0 1581800 -3.0511657 -3.0511657 -1.1259665e-05 -1.2061488e-05 -1.6607697e-05 -5.1098113e-06 -3.0511657 0 1581900 -3.0511657 -3.0511657 -8.2181824e-07 -2.3190926e-06 -1.6869978e-06 1.5406357e-06 -3.0511657 0 1581968 -3.0511657 -3.0511657 -4.8092933e-09 -6.0091319e-10 8.008279e-09 -2.1835246e-08 -3.0511657 0 Loop time of 10.7368 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 = -3.0508125868 -3.05116572918 -3.05116572918 Force two-norm initial, final = 0.0430012 3.99225e-11 Force max component initial, final = 0.0412339 2.989e-11 Final line search alpha, max atom move = 0.5 1.4945e-11 Iterations, force evaluations = 704 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.488 | 10.488 | 10.488 | 0.0 | 97.69 Neigh | 0.012345 | 0.012345 | 0.012345 | 0.0 | 0.11 Comm | 0.061844 | 0.061844 | 0.061844 | 0.0 | 0.58 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.01 Other | | 0.1734 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146990 ave 146990 max 146990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146990 Ave neighs/atom = 1267.16 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 : 1581968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581968 -3.0483272 -3.0483272 10.415582 1.3891275 -0.92214337 30.779763 -3.0483272 0 1582000 -3.0486644 -3.0486644 3.0654252 1.5529793 2.698029 4.9452673 -3.0486644 0 1582100 -3.048685 -3.048685 -0.31025895 -0.31386637 -0.24099641 -0.37591406 -3.048685 0 1582200 -3.0486855 -3.0486855 -0.088615112 0.031428556 -0.01930424 -0.27796965 -3.0486855 0 1582300 -3.0486856 -3.0486856 0.013945458 0.050482645 0.049751143 -0.058397414 -3.0486856 0 1582400 -3.0486856 -3.0486856 -0.01791403 -0.013535294 -0.035988595 -0.0042182008 -3.0486856 0 1582500 -3.0486856 -3.0486856 -0.0015534904 -0.0021462858 0.0015721407 -0.0040863262 -3.0486856 0 1582600 -3.0486856 -3.0486856 0.00053944553 0.001182327 0.00039110844 4.490112e-05 -3.0486856 0 1582673 -3.0486856 -3.0486856 3.3215793e-06 6.3565684e-05 -0.00012487584 7.1274893e-05 -3.0486856 0 Loop time of 10.7637 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 = -3.04832719003 -3.04868560674 -3.04868560674 Force two-norm initial, final = 0.0437576 2.45341e-07 Force max component initial, final = 0.0421635 1.7116e-07 Final line search alpha, max atom move = 0.5 8.55799e-08 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.513 | 10.513 | 10.513 | 0.0 | 97.67 Neigh | 0.014353 | 0.014353 | 0.014353 | 0.0 | 0.13 Comm | 0.062261 | 0.062261 | 0.062261 | 0.0 | 0.58 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.01 Other | | 0.1732 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146866 ave 146866 max 146866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146866 Ave neighs/atom = 1266.09 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582673 -3.0460487 -3.0460487 9.7983654 0.34749005 -0.47978059 29.527387 -3.0460487 0 1582700 -3.0463495 -3.0463495 -1.7476196 2.2881472 -3.0775071 -4.4534989 -3.0463495 0 1582800 -3.0463724 -3.0463724 -0.096638159 -0.072079246 -0.072231692 -0.14560354 -3.0463724 0 1582900 -3.0463734 -3.0463734 0.12131212 0.17498121 0.10568521 0.083269932 -3.0463734 0 1583000 -3.0463735 -3.0463735 0.0047466626 -0.044507815 0.038296234 0.020451568 -3.0463735 0 1583100 -3.0463736 -3.0463736 -4.7354114e-05 -0.00060072648 -0.00055438359 0.0010130477 -3.0463736 0 1583200 -3.0463736 -3.0463736 -0.0031531861 -0.0020162118 -0.0044713471 -0.0029719995 -3.0463736 0 1583300 -3.0463736 -3.0463736 -9.03395e-06 3.4994216e-05 1.2269216e-05 -7.4365283e-05 -3.0463736 0 1583377 -3.0463736 -3.0463736 -1.0220208e-06 9.2127316e-07 9.776019e-07 -4.9649375e-06 -3.0463736 0 Loop time of 10.7877 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 = -3.04604874508 -3.04637358079 -3.04637358079 Force two-norm initial, final = 0.0419069 1.41855e-08 Force max component initial, final = 0.0404732 6.80512e-09 Final line search alpha, max atom move = 0.5 3.40256e-09 Iterations, force evaluations = 704 1404 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 | 0.016278 | 0.016278 | 0.016278 | 0.0 | 0.15 Comm | 0.062113 | 0.062113 | 0.062113 | 0.0 | 0.58 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.01 Other | | 0.1733 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146842 ave 146842 max 146842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146842 Ave neighs/atom = 1265.88 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 : 1583377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583377 -3.0440282 -3.0440282 8.8387094 -0.3838062 -0.20619999 27.106134 -3.0440282 0 1583400 -3.0442739 -3.0442739 -2.9217836 -1.4467476 -2.361334 -4.9572693 -3.0442739 0 1583500 -3.0442997 -3.0442997 -0.31806383 -0.39080996 -0.54481913 -0.018562402 -3.0442997 0 1583600 -3.0443002 -3.0443002 -0.051278961 -0.089402323 -0.059816328 -0.0046182324 -3.0443002 0 1583700 -3.0443003 -3.0443003 -0.045556266 -0.077210954 -0.041659601 -0.017798244 -3.0443003 0 1583800 -3.0443003 -3.0443003 0.00089997619 0.0040877827 -0.0042204268 0.0028325727 -3.0443003 0 1583900 -3.0443003 -3.0443003 5.8176868e-05 -0.00019629486 0.00013271807 0.0002381074 -3.0443003 0 1583937 -3.0443003 -3.0443003 7.082317e-05 7.357082e-05 3.4265859e-05 0.00010463283 -3.0443003 0 Loop time of 8.5629 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04402816464 -3.04430033085 -3.04430033085 Force two-norm initial, final = 0.0384512 2.00644e-07 Force max component initial, final = 0.0371772 1.43504e-07 Final line search alpha, max atom move = 1 1.43504e-07 Iterations, force evaluations = 560 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3669 | 8.3669 | 8.3669 | 0.0 | 97.71 Neigh | 0.008101 | 0.008101 | 0.008101 | 0.0 | 0.09 Comm | 0.049397 | 0.049397 | 0.049397 | 0.0 | 0.58 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.01 Other | | 0.1378 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146590 ave 146590 max 146590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146590 Ave neighs/atom = 1263.71 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 : 1583937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583937 -3.0422789 -3.0422789 7.7172315 -0.81922589 -0.057568973 24.028489 -3.0422789 0 1584000 -3.0424917 -3.0424917 -0.04743887 -0.09297853 -0.045461411 -0.0038766674 -3.0424917 0 1584100 -3.0424935 -3.0424935 0.0083636515 -0.038223371 0.011670267 0.051644058 -3.0424935 0 1584200 -3.0424936 -3.0424936 -0.016037348 0.015943091 0.021331703 -0.085386838 -3.0424936 0 1584300 -3.0424936 -3.0424936 -0.0064306377 -0.0048715067 -0.010031665 -0.0043887418 -3.0424936 0 1584400 -3.0424936 -3.0424936 0.0021045286 0.0020150154 0.0022260016 0.0020725686 -3.0424936 0 1584500 -3.0424936 -3.0424936 5.4748252e-05 5.058985e-05 4.4800008e-05 6.8854898e-05 -3.0424936 0 1584600 -3.0424936 -3.0424936 5.0184908e-06 3.5054585e-06 3.4808651e-06 8.0691489e-06 -3.0424936 0 1584640 -3.0424936 -3.0424936 1.9411713e-07 1.9687514e-07 2.0409087e-07 1.8138539e-07 -3.0424936 0 Loop time of 10.7287 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.0422789474 -3.04249359201 -3.04249359201 Force two-norm initial, final = 0.034091 8.3444e-10 Force max component initial, final = 0.0329752 2.80212e-10 Final line search alpha, max atom move = 0.5 1.40106e-10 Iterations, force evaluations = 703 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 97.68 Neigh | 0.012898 | 0.012898 | 0.012898 | 0.0 | 0.12 Comm | 0.061925 | 0.061925 | 0.061925 | 0.0 | 0.58 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.01 Other | | 0.1732 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146538 ave 146538 max 146538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146538 Ave neighs/atom = 1263.26 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 : 1584640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584640 -3.0407957 -3.0407957 6.5582867 -1.0478914 0.016752746 20.705999 -3.0407957 0 1584700 -3.0409539 -3.0409539 -0.33824767 -0.31069458 -0.24029247 -0.46375597 -3.0409539 0 1584800 -3.0409563 -3.0409563 0.0047180697 -0.0020245036 0.10253366 -0.086354947 -3.0409563 0 1584900 -3.0409564 -3.0409564 0.053361658 0.040890935 0.070826673 0.048367366 -3.0409564 0 1585000 -3.0409565 -3.0409565 0.011951454 0.018428392 0.0067806042 0.010645364 -3.0409565 0 1585100 -3.0409565 -3.0409565 0.0075803865 0.01047282 0.0035635542 0.0087047854 -3.0409565 0 1585200 -3.0409565 -3.0409565 0.010005813 0.012403596 0.010020992 0.0075928506 -3.0409565 0 1585300 -3.0409565 -3.0409565 0.0021133091 0.00039483029 0.0045656614 0.0013794356 -3.0409565 0 1585400 -3.0409565 -3.0409565 -0.00064941771 -0.00063853358 -0.00198549 0.00067577047 -3.0409565 0 1585500 -3.0409565 -3.0409565 -0.00061073146 -0.001486497 -0.00097709195 0.00063139459 -3.0409565 0 1585600 -3.0409565 -3.0409565 -0.00052370041 -0.0011349485 -0.00079050194 0.00035434919 -3.0409565 0 1585697 -3.0409565 -3.0409565 -4.9495146e-08 -4.1743067e-07 6.6546784e-07 -3.965226e-07 -3.0409565 0 Loop time of 16.1509 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 = -3.04079570917 -3.04095649796 -3.04095649796 Force two-norm initial, final = 0.0293904 8.50087e-08 Force max component initial, final = 0.0284306 1.5782e-08 Final line search alpha, max atom move = 0.5 7.89101e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.786 | 15.786 | 15.786 | 0.0 | 97.74 Neigh | 0.010306 | 0.010306 | 0.010306 | 0.0 | 0.06 Comm | 0.092825 | 0.092825 | 0.092825 | 0.0 | 0.57 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.01 Other | | 0.2604 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146534 ave 146534 max 146534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146534 Ave neighs/atom = 1263.22 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 : 1585697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585697 -3.0395667 -3.0395667 5.4300829 -1.0975717 0.057743546 17.330077 -3.0395667 0 1585700 -3.0395809 -3.0395809 6.4198194 2.4377628 1.7957963 15.025899 -3.0395809 0 1585800 -3.0396791 -3.0396791 0.98065616 0.89804828 1.204559 0.83936124 -3.0396791 0 1585900 -3.0396807 -3.0396807 -0.056251317 -0.092426125 -0.034416888 -0.041910939 -3.0396807 0 1586000 -3.0396808 -3.0396808 0.014001591 0.061951676 -0.0028793799 -0.017067522 -3.0396808 0 1586100 -3.0396809 -3.0396809 0.00015766846 0.0030189087 -0.0006369417 -0.0019089616 -3.0396809 0 1586200 -3.0396809 -3.0396809 0.00069098245 0.0019147032 0.00035947811 -0.00020123394 -3.0396809 0 1586300 -3.0396809 -3.0396809 0.00039791004 0.00041504716 0.00048450638 0.00029417657 -3.0396809 0 1586400 -3.0396809 -3.0396809 6.9321255e-06 1.0447618e-05 1.8708758e-05 -8.3599998e-06 -3.0396809 0 1586413 -3.0396809 -3.0396809 7.9265105e-06 1.4593289e-05 1.2281446e-05 -3.0952037e-06 -3.0396809 0 Loop time of 10.9542 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 = -3.03956671209 -3.03968088012 -3.03968088012 Force two-norm initial, final = 0.0246131 4.10145e-08 Force max component initial, final = 0.0238063 2.00557e-08 Final line search alpha, max atom move = 0.5 1.00278e-08 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.697 | 10.697 | 10.697 | 0.0 | 97.65 Neigh | 0.016244 | 0.016244 | 0.016244 | 0.0 | 0.15 Comm | 0.06354 | 0.06354 | 0.06354 | 0.0 | 0.58 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.01 Other | | 0.1767 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146562 ave 146562 max 146562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146562 Ave neighs/atom = 1263.47 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 : 1586413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586413 -3.0385781 -3.0385781 4.3590802 -1.0218891 0.059288306 14.039841 -3.0385781 0 1586500 -3.0386536 -3.0386536 -0.14250697 0.10058784 -0.050556933 -0.47755182 -3.0386536 0 1586600 -3.0386541 -3.0386541 0.095786542 0.26825452 0.074106782 -0.055001679 -3.0386541 0 1586700 -3.0386542 -3.0386542 0.018496765 0.019452494 0.016724957 0.019312843 -3.0386542 0 1586800 -3.0386542 -3.0386542 0.0086756451 0.0064039531 0.0097201824 0.0099027997 -3.0386542 0 1586900 -3.0386542 -3.0386542 -0.0045029367 -0.00095614903 -0.0044147124 -0.0081379486 -3.0386542 0 1587000 -3.0386542 -3.0386542 0.00021533669 5.8429959e-05 4.8675638e-05 0.00053890448 -3.0386542 0 1587100 -3.0386542 -3.0386542 -1.1270269e-05 -8.6321807e-06 7.055218e-06 -3.2233845e-05 -3.0386542 0 1587116 -3.0386542 -3.0386542 -4.0815102e-07 -4.2825903e-07 -2.6330618e-07 -5.3288784e-07 -3.0386542 0 Loop time of 10.7511 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.03857811467 -3.03865419543 -3.03865419543 Force two-norm initial, final = 0.0199504 3.02131e-09 Force max component initial, final = 0.0192942 7.32324e-10 Final line search alpha, max atom move = 0.5 3.66162e-10 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.506 | 10.506 | 10.506 | 0.0 | 97.72 Neigh | 0.0081542 | 0.0081542 | 0.0081542 | 0.0 | 0.08 Comm | 0.062116 | 0.062116 | 0.062116 | 0.0 | 0.58 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.01 Other | | 0.1735 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146436 ave 146436 max 146436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146436 Ave neighs/atom = 1262.38 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 : 1587116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587116 -3.0378171 -3.0378171 3.3410298 -0.86084862 0.05151122 10.832427 -3.0378171 0 1587200 -3.0378631 -3.0378631 0.69147999 0.39809346 0.76054964 0.91579688 -3.0378631 0 1587300 -3.0378634 -3.0378634 -0.012373117 -0.013634823 -0.0066200955 -0.016864434 -3.0378634 0 1587400 -3.0378635 -3.0378635 -0.009301259 -0.014977009 -0.0071295905 -0.0057971772 -3.0378635 0 1587500 -3.0378635 -3.0378635 0.00096916944 0.00020276828 0.0020338335 0.0006709065 -3.0378635 0 1587600 -3.0378635 -3.0378635 8.6003722e-05 0.00018710679 -4.9137409e-06 7.5818111e-05 -3.0378635 0 1587700 -3.0378635 -3.0378635 0.00027807415 -0.00076417928 0.0010595767 0.00053882508 -3.0378635 0 1587800 -3.0378635 -3.0378635 8.2238759e-05 0.00018089376 -1.8269471e-05 8.409199e-05 -3.0378635 0 1587827 -3.0378635 -3.0378635 2.2830782e-07 -7.0874685e-06 -3.6614711e-05 4.4387103e-05 -3.0378635 0 Loop time of 10.8188 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 = -3.03781713805 -3.03786346416 -3.03786346416 Force two-norm initial, final = 0.0154024 8.51119e-08 Force max component initial, final = 0.0148914 6.10195e-08 Final line search alpha, max atom move = 0.5 3.05097e-08 Iterations, force evaluations = 711 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.573 | 10.573 | 10.573 | 0.0 | 97.73 Neigh | 0.0079992 | 0.0079992 | 0.0079992 | 0.0 | 0.07 Comm | 0.062044 | 0.062044 | 0.062044 | 0.0 | 0.57 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.01 Other | | 0.1749 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146356 ave 146356 max 146356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146356 Ave neighs/atom = 1261.69 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 : 1587827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587827 -3.0372723 -3.0372723 2.3774453 -0.6607531 0.045091652 7.7479973 -3.0372723 0 1587900 -3.0372961 -3.0372961 0.12119277 0.18818178 0.32575633 -0.1503598 -3.0372961 0 1588000 -3.0372968 -3.0372968 0.010227166 -0.0066685369 0.032322033 0.0050280012 -3.0372968 0 1588100 -3.0372969 -3.0372969 0.010507634 -0.0092797985 0.013103873 0.027698828 -3.0372969 0 1588200 -3.0372969 -3.0372969 -0.00025006582 -0.0013945695 -0.00026505959 0.0009094316 -3.0372969 0 1588300 -3.0372969 -3.0372969 -7.0223024e-05 -0.00010268994 -5.9122808e-05 -4.8856323e-05 -3.0372969 0 1588400 -3.0372969 -3.0372969 -8.3014138e-05 -8.6449025e-05 -3.4952886e-05 -0.0001276405 -3.0372969 0 1588500 -3.0372969 -3.0372969 -6.1153951e-06 -5.9548407e-06 3.6269383e-06 -1.6018283e-05 -3.0372969 0 1588534 -3.0372969 -3.0372969 -3.5485049e-09 5.5452297e-09 -1.1101938e-08 -5.0888062e-09 -3.0372969 0 Loop time of 10.7755 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 = -3.03727231507 -3.03729686361 -3.03729686361 Force two-norm initial, final = 0.0110275 3.66277e-10 Force max component initial, final = 0.010654 7.3993e-11 Final line search alpha, max atom move = 0.5 3.69965e-11 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.53 | 10.53 | 10.53 | 0.0 | 97.72 Neigh | 0.0081401 | 0.0081401 | 0.0081401 | 0.0 | 0.08 Comm | 0.061953 | 0.061953 | 0.061953 | 0.0 | 0.57 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.01 Other | | 0.1743 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146317 ave 146317 max 146317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146317 Ave neighs/atom = 1261.35 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 : 1588534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588534 -3.0369352 -3.0369352 1.4653933 -0.41719242 0.026924282 4.7864482 -3.0369352 0 1588600 -3.0369452 -3.0369452 0.13337308 -0.21231722 0.33773716 0.27469929 -3.0369452 0 1588700 -3.0369453 -3.0369453 0.0015833311 -0.022455875 0.0025445167 0.024661352 -3.0369453 0 1588800 -3.0369453 -3.0369453 -0.00070072446 -6.8602934e-05 -0.0014903265 -0.00054324394 -3.0369453 0 1588890 -3.0369453 -3.0369453 -7.5101145e-08 1.5508304e-07 -5.4445585e-07 1.6406938e-07 -3.0369453 0 Loop time of 5.4261 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.03693521553 -3.0369453324 -3.0369453324 Force two-norm initial, final = 0.00682599 2.77598e-08 Force max component initial, final = 0.00658291 6.80342e-09 Final line search alpha, max atom move = 0.5 3.40171e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3069 | 5.3069 | 5.3069 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031184 | 0.031184 | 0.031184 | 0.0 | 0.57 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.00 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.01 Other | | 0.08752 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146273 ave 146273 max 146273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146273 Ave neighs/atom = 1260.97 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 : 1588890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588890 -3.0368008 -3.0368008 0.58340913 -0.16814416 0.0007121504 1.9176594 -3.0368008 0 1588900 -3.0368025 -3.0368025 0.4823974 0.25253579 0.54758795 0.64706845 -3.0368025 0 1589000 -3.0368032 -3.0368032 -0.031922803 0.0031249596 -0.0061061144 -0.092787255 -3.0368032 0 1589100 -3.0368033 -3.0368033 -0.00043268259 -0.002060651 -0.021705364 0.022467967 -3.0368033 0 1589200 -3.0368033 -3.0368033 0.0073655098 0.010917313 0.019693601 -0.0085143848 -3.0368033 0 1589300 -3.0368033 -3.0368033 -0.00059851023 -0.00075268919 -0.00043375954 -0.00060908197 -3.0368033 0 1589400 -3.0368033 -3.0368033 0.00052958216 0.00078740792 0.00029074118 0.00051059737 -3.0368033 0 1589500 -3.0368033 -3.0368033 -1.6439812e-07 -3.2019621e-07 1.41178e-07 -3.1417615e-07 -3.0368033 0 1589600 -3.0368033 -3.0368033 -1.0831047e-08 -1.9976573e-08 -2.3780115e-08 1.1263548e-08 -3.0368033 0 1589700 -3.0368033 -3.0368033 -6.6886541e-09 -3.3000983e-09 7.6335165e-10 -1.7529216e-08 -3.0368033 0 1589767 -3.0368033 -3.0368033 1.1096343e-08 1.3346009e-08 1.2830978e-08 7.1120429e-09 -3.0368033 0 Loop time of 13.3527 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 = -3.03680083118 -3.03680332267 -3.03680332267 Force two-norm initial, final = 0.00277837 2.89551e-11 Force max component initial, final = 0.00263772 1.83582e-11 Final line search alpha, max atom move = 1 1.83582e-11 Iterations, force evaluations = 877 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.059 | 13.059 | 13.059 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076512 | 0.076512 | 0.076512 | 0.0 | 0.57 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.01 Other | | 0.2158 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146274 ave 146274 max 146274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146274 Ave neighs/atom = 1260.98 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 : 1589767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589767 -3.036867 -3.036867 -0.25221666 0.095619146 -0.0079937257 -0.84427541 -3.036867 0 1589800 -3.0368682 -3.0368682 -0.0038529253 -0.027445371 -0.010484381 0.026370976 -3.0368682 0 1589900 -3.0368683 -3.0368683 -0.021507884 -0.032843086 0.00077616773 -0.032456735 -3.0368683 0 1590000 -3.0368683 -3.0368683 -2.221732e-05 0.0017761722 -0.0014907706 -0.00035205354 -3.0368683 0 1590100 -3.0368683 -3.0368683 9.5236501e-05 0.00052160576 4.7952673e-05 -0.00028384893 -3.0368683 0 1590120 -3.0368683 -3.0368683 8.2760017e-06 -2.8274526e-05 4.4151199e-05 8.9513322e-06 -3.0368683 0 Loop time of 5.37083 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03686700856 -3.03686829693 -3.03686829693 Force two-norm initial, final = 0.00131078 1.21928e-07 Force max component initial, final = 0.00116135 6.07312e-08 Final line search alpha, max atom move = 0.5 3.03656e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2525 | 5.2525 | 5.2525 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030859 | 0.030859 | 0.030859 | 0.0 | 0.57 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Other | | 0.08699 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146201 ave 146201 max 146201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146201 Ave neighs/atom = 1260.35 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 : 1590120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590120 -3.0371351 -3.0371351 -1.1022368 0.30373284 -0.037553034 -3.5728903 -3.0371351 0 1590200 -3.0371414 -3.0371414 -0.078819282 -0.2238379 -0.02111105 0.0084911005 -3.0371414 0 1590300 -3.0371414 -3.0371414 -0.00051515687 -0.0010411902 -0.00037997981 -0.00012430057 -3.0371414 0 1590400 -3.0371414 -3.0371414 -5.9620267e-05 2.0234144e-05 -8.497535e-05 -0.0001141196 -3.0371414 0 1590481 -3.0371414 -3.0371414 -1.8600788e-08 -4.4693773e-08 -1.5860947e-08 4.7523551e-09 -3.0371414 0 Loop time of 5.49972 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 = -3.03713507474 -3.0371413915 -3.0371413915 Force two-norm initial, final = 0.00510144 5.10889e-09 Force max component initial, final = 0.0049146 1.39735e-09 Final line search alpha, max atom move = 0.5 6.98676e-10 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3781 | 5.3781 | 5.3781 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031773 | 0.031773 | 0.031773 | 0.0 | 0.58 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.01 Other | | 0.08897 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146265 ave 146265 max 146265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146265 Ave neighs/atom = 1260.91 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 : 1590481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590481 -3.0376095 -3.0376095 -1.9027708 0.54540637 -0.050717001 -6.2030017 -3.0376095 0 1590500 -3.0376241 -3.0376241 -0.077912001 -0.4878726 -0.2216854 0.47582201 -3.0376241 0 1590600 -3.0376266 -3.0376266 0.10377824 0.007344747 -0.074067287 0.37805727 -3.0376266 0 1590700 -3.037627 -3.037627 0.088861553 0.071057353 0.059442093 0.13608521 -3.037627 0 1590800 -3.037627 -3.037627 0.044035222 0.048956341 0.059466063 0.023683261 -3.037627 0 1590900 -3.037627 -3.037627 -0.0062341642 -0.014049229 -0.012803808 0.0081505442 -3.037627 0 1591000 -3.037627 -3.037627 -0.0021466494 -0.0015194202 -0.011480402 0.0065598744 -3.037627 0 1591100 -3.037627 -3.037627 -0.00082592271 0.0051141711 -0.0098837649 0.0022918257 -3.037627 0 1591200 -3.037627 -3.037627 0.00071247812 0.0013956274 0.0003685824 0.0003732246 -3.037627 0 1591300 -3.037627 -3.037627 -0.000704536 -0.0010896765 -0.00026293871 -0.00076099276 -3.037627 0 1591400 -3.037627 -3.037627 2.3398992e-05 6.1541891e-05 -2.8804724e-05 3.745981e-05 -3.037627 0 1591500 -3.037627 -3.037627 1.3985833e-05 6.4376749e-05 3.7528704e-05 -5.9947956e-05 -3.037627 0 1591539 -3.037627 -3.037627 -1.4997492e-07 -2.3896732e-07 -1.6673736e-07 -4.4220076e-08 -3.037627 0 Loop time of 16.1156 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 = -3.03760953293 -3.03762703166 -3.03762703166 Force two-norm initial, final = 0.00883169 8.81991e-09 Force max component initial, final = 0.00853158 2.32058e-09 Final line search alpha, max atom move = 0.5 1.16029e-09 Iterations, force evaluations = 1058 2109 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 | 0.0039661 | 0.0039661 | 0.0039661 | 0.0 | 0.02 Comm | 0.092332 | 0.092332 | 0.092332 | 0.0 | 0.57 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.01 Other | | 0.2597 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146280 ave 146280 max 146280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146280 Ave neighs/atom = 1261.03 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591539 -3.038298 -3.038298 -2.7233495 0.70884977 -0.066372214 -8.8125262 -3.038298 0 1591600 -3.0383323 -3.0383323 0.06104327 0.025764965 0.12125898 0.036105861 -3.0383323 0 1591700 -3.0383329 -3.0383329 -0.0054598302 0.051862384 -0.098206773 0.029964898 -3.0383329 0 1591800 -3.0383329 -3.0383329 -0.0007451257 -0.00082171993 1.3841904e-05 -0.0014274991 -3.0383329 0 1591894 -3.0383329 -3.0383329 -8.3272284e-08 -1.2527486e-06 2.7539217e-06 -1.75099e-06 -3.0383329 0 Loop time of 5.40755 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 = -3.03829795881 -3.03833294971 -3.03833294971 Force two-norm initial, final = 0.01253 9.29798e-08 Force max component initial, final = 0.0121187 3.40557e-08 Final line search alpha, max atom move = 0.5 1.70278e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2852 | 5.2852 | 5.2852 | 0.0 | 97.74 Neigh | 0.004101 | 0.004101 | 0.004101 | 0.0 | 0.08 Comm | 0.031096 | 0.031096 | 0.031096 | 0.0 | 0.58 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Other | | 0.08675 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146588 ave 146588 max 146588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146588 Ave neighs/atom = 1263.69 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 : 1591894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591894 -3.039211 -3.039211 -3.5430136 0.83461118 -0.079156661 -11.384495 -3.039211 0 1591900 -3.0392505 -3.0392505 -0.22186594 -0.10874338 -0.66889366 0.11203921 -3.0392505 0 1592000 -3.0392699 -3.0392699 0.071714591 0.10277092 0.057468199 0.054904652 -3.0392699 0 1592100 -3.0392699 -3.0392699 -0.016307031 -0.022644148 -0.03520015 0.0089232069 -3.0392699 0 1592200 -3.03927 -3.03927 -0.0048330483 -0.0057514264 -0.001717723 -0.0070299956 -3.03927 0 1592254 -3.03927 -3.03927 8.7561366e-06 6.2440193e-05 5.9979428e-05 -9.6151212e-05 -3.03927 0 Loop time of 5.50868 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 = -3.03921096784 -3.03926995365 -3.03926995365 Force two-norm initial, final = 0.016175 3.83793e-07 Force max component initial, final = 0.015652 1.32193e-07 Final line search alpha, max atom move = 0.5 6.60963e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3835 | 5.3835 | 5.3835 | 0.0 | 97.73 Neigh | 0.0040853 | 0.0040853 | 0.0040853 | 0.0 | 0.07 Comm | 0.03157 | 0.03157 | 0.03157 | 0.0 | 0.57 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.00 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.01 Other | | 0.08908 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146716 ave 146716 max 146716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146716 Ave neighs/atom = 1264.79 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592254 -3.0403614 -3.0403614 -4.3649646 0.89134825 -0.07314997 -13.913092 -3.0403614 0 1592300 -3.0404442 -3.0404442 -0.065999184 0.29708177 -0.58348893 0.088409605 -3.0404442 0 1592400 -3.0404497 -3.0404497 -0.053917419 0.28924897 -0.51261009 0.061608861 -3.0404497 0 1592500 -3.0404507 -3.0404507 0.11742061 0.22761755 -0.016419758 0.14106404 -3.0404507 0 1592600 -3.0404509 -3.0404509 -0.062909377 -0.033733051 -0.1251518 -0.029843284 -3.0404509 0 1592700 -3.040451 -3.040451 -0.016846493 -0.018428973 -0.016151268 -0.015959237 -3.040451 0 1592800 -3.040451 -3.040451 -0.00047726928 -0.0012858559 -0.0011589383 0.0010129864 -3.040451 0 1592900 -3.040451 -3.040451 4.5806879e-05 -4.6358384e-06 -2.0682371e-05 0.00016273885 -3.040451 0 1592957 -3.040451 -3.040451 1.6367788e-05 -1.8595351e-06 -9.7884862e-06 6.0751386e-05 -3.040451 0 Loop time of 10.7328 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04036137368 -3.04045097781 -3.04045097781 Force two-norm initial, final = 0.0197557 1.0312e-07 Force max component initial, final = 0.0191226 8.34982e-08 Final line search alpha, max atom move = 1 8.34982e-08 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.493 | 10.493 | 10.493 | 0.0 | 97.76 Neigh | 0.004025 | 0.004025 | 0.004025 | 0.0 | 0.04 Comm | 0.061552 | 0.061552 | 0.061552 | 0.0 | 0.57 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.01 Other | | 0.1734 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146734 ave 146734 max 146734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146734 Ave neighs/atom = 1264.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592957 -3.0417622 -3.0417622 -5.1989289 0.86757891 -0.06059344 -16.403772 -3.0417622 0 1593000 -3.0418813 -3.0418813 0.52511448 0.37945858 1.4285933 -0.23270844 -3.0418813 0 1593100 -3.0418888 -3.0418888 0.12469493 0.2291557 0.044836354 0.10009274 -3.0418888 0 1593200 -3.0418889 -3.0418889 0.025828263 0.1284876 -0.043068368 -0.0079344417 -3.0418889 0 1593300 -3.041889 -3.041889 -0.0011983297 0.0072684696 -0.0049744423 -0.0058890163 -3.041889 0 1593400 -3.041889 -3.041889 0.0038134817 0.0026448726 0.0045128531 0.0042827194 -3.041889 0 1593500 -3.041889 -3.041889 0.00044579724 -3.5509943e-05 0.0012414339 0.00013146774 -3.041889 0 1593600 -3.041889 -3.041889 0.00043070299 -0.00033879648 0.0015824769 4.8428508e-05 -3.041889 0 1593681 -3.041889 -3.041889 -8.6370984e-07 -9.4055708e-07 -3.0521794e-06 1.401607e-06 -3.041889 0 Loop time of 11.0412 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 = -3.04176219116 -3.04188896697 -3.04188896697 Force two-norm initial, final = 0.0232785 1.91764e-07 Force max component initial, final = 0.0225374 5.63979e-08 Final line search alpha, max atom move = 0.5 2.8199e-08 Iterations, force evaluations = 724 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.789 | 10.789 | 10.789 | 0.0 | 97.72 Neigh | 0.0088341 | 0.0088341 | 0.0088341 | 0.0 | 0.08 Comm | 0.063645 | 0.063645 | 0.063645 | 0.0 | 0.58 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.01 Other | | 0.1784 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146658 ave 146658 max 146658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146658 Ave neighs/atom = 1264.29 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 : 1593681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593681 -3.0434246 -3.0434246 -6.0120173 0.7383791 -0.0012895631 -18.773142 -3.0434246 0 1593700 -3.0435705 -3.0435705 -0.17861696 0.17916588 -0.74320871 0.028191938 -3.0435705 0 1593800 -3.0435938 -3.0435938 -0.042550093 -0.05709195 -0.10025606 0.029697732 -3.0435938 0 1593900 -3.0435942 -3.0435942 0.070125067 0.039948652 -0.0778073 0.24823385 -3.0435942 0 1594000 -3.0435942 -3.0435942 0.0056884572 0.0039107139 0.0036439647 0.009510693 -3.0435942 0 1594100 -3.0435942 -3.0435942 0.0014306785 0.00056640859 0.0023293101 0.0013963168 -3.0435942 0 1594200 -3.0435942 -3.0435942 -0.00029171759 0.0012066501 -0.0024784114 0.00039660856 -3.0435942 0 1594300 -3.0435942 -3.0435942 -9.2729652e-06 -2.0671002e-05 1.0157194e-05 -1.7305088e-05 -3.0435942 0 1594388 -3.0435942 -3.0435942 4.3748696e-09 5.3814258e-08 2.7046584e-09 -4.3394308e-08 -3.0435942 0 Loop time of 10.8093 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 = -3.0434245556 -3.04359423261 -3.04359423261 Force two-norm initial, final = 0.0266293 1.40878e-09 Force max component initial, final = 0.0257813 2.90978e-10 Final line search alpha, max atom move = 0.5 1.45489e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.556 | 10.556 | 10.556 | 0.0 | 97.66 Neigh | 0.016074 | 0.016074 | 0.016074 | 0.0 | 0.15 Comm | 0.062644 | 0.062644 | 0.062644 | 0.0 | 0.58 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.01 Other | | 0.1738 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146675 ave 146675 max 146675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146675 Ave neighs/atom = 1264.44 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 : 1594388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594388 -3.0453529 -3.0453529 -6.8247291 0.41498892 0.084962482 -20.974139 -3.0453529 0 1594400 -3.0455308 -3.0455308 0.99331374 -0.52380076 0.3812557 3.1224863 -3.0455308 0 1594500 -3.0455683 -3.0455683 -0.65817021 -1.5530753 -0.66727013 0.2458348 -3.0455683 0 1594600 -3.045569 -3.045569 -0.0051670876 0.019638084 -0.039098473 0.0039591265 -3.045569 0 1594700 -3.045569 -3.045569 -0.013301105 -0.0054411503 -0.05433211 0.019869944 -3.045569 0 1594800 -3.045569 -3.045569 -0.0037576798 -0.015512078 0.0018802765 0.0023587626 -3.045569 0 1594900 -3.045569 -3.045569 0.00058895042 0.00055423376 -0.00038990145 0.001602519 -3.045569 0 1595000 -3.045569 -3.045569 4.6710358e-06 7.1268652e-06 2.3128968e-06 4.5733453e-06 -3.045569 0 1595094 -3.045569 -3.045569 -1.2308272e-10 1.2871767e-09 -2.6738016e-08 2.5081592e-08 -3.045569 0 Loop time of 10.801 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 = -3.04535289824 -3.04556903154 -3.04556903154 Force two-norm initial, final = 0.0297399 8.39527e-10 Force max component initial, final = 0.0287894 1.85168e-10 Final line search alpha, max atom move = 0.5 9.2584e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.556 | 10.556 | 10.556 | 0.0 | 97.73 Neigh | 0.0080128 | 0.0080128 | 0.0080128 | 0.0 | 0.07 Comm | 0.062309 | 0.062309 | 0.062309 | 0.0 | 0.58 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.01 Other | | 0.1735 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146847 ave 146847 max 146847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146847 Ave neighs/atom = 1265.92 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 : 1595094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595094 -3.0475354 -3.0475354 -7.5397769 -0.048493692 0.2464055 -22.817243 -3.0475354 0 1595100 -3.0477103 -3.0477103 -0.58338537 -1.3583787 -1.3384209 0.94664344 -3.0477103 0 1595200 -3.0477958 -3.0477958 0.10713468 -0.22932161 0.34657674 0.20414891 -3.0477958 0 1595300 -3.0477965 -3.0477965 0.049314342 0.095610682 -0.023589926 0.07592227 -3.0477965 0 1595400 -3.0477966 -3.0477966 -0.0013604152 -0.019776791 0.013371284 0.0023242611 -3.0477966 0 1595500 -3.0477966 -3.0477966 -0.00058067516 -0.00093193206 -0.00094212561 0.0001320322 -3.0477966 0 1595600 -3.0477966 -3.0477966 9.6454408e-05 8.3044687e-05 8.1557385e-05 0.00012476115 -3.0477966 0 1595700 -3.0477966 -3.0477966 -4.2191643e-06 2.2172369e-06 2.2731393e-06 -1.7147869e-05 -3.0477966 0 1595800 -3.0477966 -3.0477966 -3.8504911e-07 -3.8368615e-07 -9.3462511e-08 -6.7799868e-07 -3.0477966 0 1595804 -3.0477966 -3.0477966 -4.8730311e-09 5.821555e-09 -1.1775723e-08 -8.664925e-09 -3.0477966 0 Loop time of 10.8758 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 = -3.04753541837 -3.04779658651 -3.04779658651 Force two-norm initial, final = 0.0323559 3.17969e-10 Force max component initial, final = 0.0313017 7.87727e-11 Final line search alpha, max atom move = 0.5 3.93864e-11 Iterations, force evaluations = 710 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.627 | 10.627 | 10.627 | 0.0 | 97.72 Neigh | 0.010052 | 0.010052 | 0.010052 | 0.0 | 0.09 Comm | 0.062373 | 0.062373 | 0.062373 | 0.0 | 0.57 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.01 Other | | 0.1751 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147090 ave 147090 max 147090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147090 Ave neighs/atom = 1268.02 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 : 1595804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595804 -3.0499295 -3.0499295 -8.0611667 -0.74315344 0.53415505 -23.974502 -3.0499295 0 1595900 -3.0502159 -3.0502159 0.074009547 0.21541918 0.51268335 -0.50607389 -3.0502159 0 1596000 -3.050222 -3.050222 -0.022447669 -0.38261036 0.059558101 0.25570926 -3.050222 0 1596100 -3.0502237 -3.0502237 -0.30528711 -0.44069952 -0.25540922 -0.21975259 -3.0502237 0 1596200 -3.0502247 -3.0502247 -0.011801225 0.031170533 -0.055007528 -0.011566678 -3.0502247 0 1596300 -3.0502247 -3.0502247 -0.0010219415 0.00034664748 -0.0021295768 -0.0012828951 -3.0502247 0 1596339 -3.0502247 -3.0502247 2.5038636e-05 -8.3751763e-05 0.00023192723 -7.3059562e-05 -3.0502247 0 Loop time of 8.18566 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04992945964 -3.05022469943 -3.05022469943 Force two-norm initial, final = 0.0340331 5.49447e-07 Force max component initial, final = 0.0328694 3.17793e-07 Final line search alpha, max atom move = 0.5 1.58897e-07 Iterations, force evaluations = 535 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.986 | 7.986 | 7.986 | 0.0 | 97.56 Neigh | 0.02 | 0.02 | 0.02 | 0.0 | 0.24 Comm | 0.047902 | 0.047902 | 0.047902 | 0.0 | 0.59 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.01 Other | | 0.1311 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147146 ave 147146 max 147146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147146 Ave neighs/atom = 1268.5 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 : 1596339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596339 -3.0524395 -3.0524395 -8.2568591 -1.6630616 0.99669654 -24.104212 -3.0524395 0 1596400 -3.0527377 -3.0527377 -0.72254518 -0.53702661 -0.80631077 -0.82429815 -3.0527377 0 1596500 -3.0527443 -3.0527443 0.046922812 0.06594611 0.10598606 -0.031163731 -3.0527443 0 1596600 -3.0527444 -3.0527444 -0.028811516 -0.00089257653 -0.065068158 -0.020473813 -3.0527444 0 1596700 -3.0527444 -3.0527444 -0.0002320033 -0.0004712813 -1.2041714e-05 -0.00021268689 -3.0527444 0 1596800 -3.0527444 -3.0527444 -0.00068064681 -0.00050926984 -0.00068840089 -0.00084426971 -3.0527444 0 1596900 -3.0527444 -3.0527444 0.00021735848 -7.8665777e-05 0.00051561276 0.00021512847 -3.0527444 0 1596976 -3.0527444 -3.0527444 0.00054581334 0.0010171372 0.00010578093 0.00051452191 -3.0527444 0 Loop time of 9.78799 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0524395378 -3.05274436933 -3.05274436933 Force two-norm initial, final = 0.0343141 1.5887e-06 Force max component initial, final = 0.0330266 1.39263e-06 Final line search alpha, max atom move = 1 1.39263e-06 Iterations, force evaluations = 637 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5533 | 9.5533 | 9.5533 | 0.0 | 97.60 Neigh | 0.020207 | 0.020207 | 0.020207 | 0.0 | 0.21 Comm | 0.056883 | 0.056883 | 0.056883 | 0.0 | 0.58 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.01 Other | | 0.1568 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147074 ave 147074 max 147074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147074 Ave neighs/atom = 1267.88 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 : 1596976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596976 -3.0548955 -3.0548955 -7.9115121 -2.7827143 1.7016783 -22.6535 -3.0548955 0 1597000 -3.0551251 -3.0551251 -2.8073022 -2.3770501 -5.0605529 -0.98430357 -3.0551251 0 1597100 -3.0551626 -3.0551626 0.80460959 0.97911435 0.40847435 1.0262401 -3.0551626 0 1597200 -3.0551689 -3.0551689 0.36324201 0.56577049 0.28796321 0.23599234 -3.0551689 0 1597300 -3.0551696 -3.0551696 0.096586985 0.18679527 0.095926433 0.0070392514 -3.0551696 0 1597400 -3.0551698 -3.0551698 -0.0081929947 0.0075596152 -0.0071523107 -0.024986288 -3.0551698 0 1597500 -3.0551698 -3.0551698 -0.027947771 -0.027235233 -0.0476691 -0.0089389788 -3.0551698 0 1597600 -3.0551698 -3.0551698 -0.0081146253 -0.012362466 0.00032722046 -0.01230863 -3.0551698 0 1597700 -3.0551698 -3.0551698 -0.00063714104 -0.0010672175 0.00039898571 -0.0012431913 -3.0551698 0 1597800 -3.0551698 -3.0551698 -0.002357233 -0.00085111297 -0.0040981874 -0.0021223987 -3.0551698 0 1597900 -3.0551698 -3.0551698 -2.6417635e-05 -5.8442611e-05 -1.1999977e-05 -8.8103162e-06 -3.0551698 0 1598000 -3.0551698 -3.0551698 -1.61308e-05 -2.2057012e-05 -2.4675438e-06 -2.3867844e-05 -3.0551698 0 1598100 -3.0551698 -3.0551698 -3.252637e-06 -7.2102764e-06 -1.0120437e-06 -1.535591e-06 -3.0551698 0 1598200 -3.0551698 -3.0551698 -2.0466682e-06 -4.2117781e-06 -1.2177646e-06 -7.1046198e-07 -3.0551698 0 1598300 -3.0551698 -3.0551698 -8.3775283e-07 -1.2260106e-06 4.6313186e-08 -1.333561e-06 -3.0551698 0 1598389 -3.0551698 -3.0551698 6.7993653e-09 -8.1815074e-08 7.1566613e-08 3.0646557e-08 -3.0551698 0 Loop time of 21.6949 on 1 procs for 1413 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 = -3.05489546931 -3.05516982809 -3.05516982809 Force two-norm initial, final = 0.0324838 6.2579e-10 Force max component initial, final = 0.0310198 1.32336e-10 Final line search alpha, max atom move = 0.5 6.61682e-11 Iterations, force evaluations = 1413 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.204 | 21.204 | 21.204 | 0.0 | 97.74 Neigh | 0.015917 | 0.015917 | 0.015917 | 0.0 | 0.07 Comm | 0.12459 | 0.12459 | 0.12459 | 0.0 | 0.57 Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.00 Modify | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.01 Other | | 0.3484 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147270 ave 147270 max 147270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147270 Ave neighs/atom = 1269.57 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 : 1598389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598389 -3.0570443 -3.0570443 -6.8441734 -4.0431059 2.6839662 -19.17338 -3.0570443 0 1598400 -3.0572015 -3.0572015 3.6424275 3.9384643 -3.7520433 10.740862 -3.0572015 0 1598500 -3.0572367 -3.0572367 -0.74066144 -1.0175939 -1.1499772 -0.054413151 -3.0572367 0 1598600 -3.0572435 -3.0572435 0.044653898 0.12004689 -0.33045221 0.34436701 -3.0572435 0 1598700 -3.0572443 -3.0572443 -0.033517487 0.064326244 -0.18623748 0.021358778 -3.0572443 0 1598800 -3.0572446 -3.0572446 -0.12684617 -0.081322543 -0.21836567 -0.080850299 -3.0572446 0 1598900 -3.0572446 -3.0572446 0.0018475077 0.0018359308 0.0016198861 0.0020867061 -3.0572446 0 1599000 -3.0572446 -3.0572446 -3.6670519e-05 -4.2944162e-05 -3.8991082e-05 -2.8076314e-05 -3.0572446 0 1599097 -3.0572446 -3.0572446 -2.0503751e-06 -2.0566201e-06 -2.0286989e-06 -2.0658063e-06 -3.0572446 0 Loop time of 10.9057 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 = -3.0570442599 -3.05724461284 -3.05724461284 Force two-norm initial, final = 0.0280582 5.33068e-09 Force max component initial, final = 0.0262398 2.82749e-09 Final line search alpha, max atom move = 0.5 1.41374e-09 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.652 | 10.652 | 10.652 | 0.0 | 97.68 Neigh | 0.014208 | 0.014208 | 0.014208 | 0.0 | 0.13 Comm | 0.063 | 0.063 | 0.063 | 0.0 | 0.58 Output | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.00 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.01 Other | | 0.1752 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147326 ave 147326 max 147326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147326 Ave neighs/atom = 1270.05 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599097 -3.0585974 -3.0585974 -4.8932877 -5.0945025 3.883218 -13.468579 -3.0585974 0 1599100 -3.0586089 -3.0586089 2.7463997 8.4084119 -8.2904624 8.1212497 -3.0586089 0 1599200 -3.0587013 -3.0587013 -0.552545 -0.78841557 -0.65432541 -0.21489401 -3.0587013 0 1599300 -3.0587021 -3.0587021 0.1837123 0.1788224 0.13133535 0.24097915 -3.0587021 0 1599400 -3.0587024 -3.0587024 0.012447492 0.022125863 0.032716863 -0.017500248 -3.0587024 0 1599500 -3.0587024 -3.0587024 0.007742228 0.018411494 0.0015613463 0.0032538434 -3.0587024 0 1599600 -3.0587024 -3.0587024 0.0014610382 5.1696095e-05 0.002485926 0.0018454926 -3.0587024 0 1599700 -3.0587024 -3.0587024 2.7117914e-06 5.0467581e-06 4.5328858e-07 2.6353276e-06 -3.0587024 0 1599800 -3.0587024 -3.0587024 4.4342661e-09 -1.2432593e-08 1.4507371e-08 1.1228021e-08 -3.0587024 0 1599801 -3.0587024 -3.0587024 4.4342661e-09 -1.2432593e-08 1.4507371e-08 1.1228021e-08 -3.0587024 0 Loop time of 10.8291 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 = -3.05859738474 -3.05870241041 -3.05870241041 Force two-norm initial, final = 0.0211095 4.82488e-11 Force max component initial, final = 0.0184241 1.98352e-11 Final line search alpha, max atom move = 0.5 9.91758e-12 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.58 | 10.58 | 10.58 | 0.0 | 97.70 Neigh | 0.012128 | 0.012128 | 0.012128 | 0.0 | 0.11 Comm | 0.062144 | 0.062144 | 0.062144 | 0.0 | 0.57 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.01 Other | | 0.1742 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 1599801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599801 -3.0593481 -3.0593481 -2.3332621 -5.7692829 5.0700129 -6.3005164 -3.0593481 0 1599900 -3.05938 -3.05938 -0.036190389 -0.50901957 0.083372518 0.31707588 -3.05938 0 1600000 -3.0593804 -3.0593804 0.06366509 0.056723957 0.065261233 0.06901008 -3.0593804 0 1600100 -3.0593804 -3.0593804 -0.0047509601 0.003594905 -0.01165309 -0.0061946956 -3.0593804 0 1600200 -3.0593804 -3.0593804 -0.00043645725 -0.00084121408 -0.00085406857 0.00038591092 -3.0593804 0 1600300 -3.0593804 -3.0593804 -6.3767688e-05 -2.5078996e-05 -3.4644077e-05 -0.00013157999 -3.0593804 0 1600400 -3.0593804 -3.0593804 1.4287641e-05 3.845213e-05 4.2469148e-05 -3.8058355e-05 -3.0593804 0 1600500 -3.0593804 -3.0593804 1.200004e-05 1.2105978e-05 1.3444068e-05 1.0450075e-05 -3.0593804 0 1600505 -3.0593804 -3.0593804 -6.0592788e-08 5.1996583e-07 8.9129572e-07 -1.5930399e-06 -3.0593804 0 Loop time of 10.8016 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 = -3.05934813762 -3.05938039904 -3.05938039904 Force two-norm initial, final = 0.0139103 3.11583e-09 Force max component initial, final = 0.00861602 2.1786e-09 Final line search alpha, max atom move = 0.5 1.0893e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.562 | 10.562 | 10.562 | 0.0 | 97.78 Neigh | 0.0039251 | 0.0039251 | 0.0039251 | 0.0 | 0.04 Comm | 0.061874 | 0.061874 | 0.061874 | 0.0 | 0.57 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.01 Other | | 0.1732 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 1600505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600505 -3.0592935 -3.0592935 0.31430431 -5.8842611 5.941775 0.88539899 -3.0592935 0 1600600 -3.0593027 -3.0593027 -0.2468409 -0.31719365 -0.14786247 -0.2754666 -3.0593027 0 1600700 -3.0593029 -3.0593029 0.061763809 0.082467179 0.12195149 -0.019127244 -3.0593029 0 1600800 -3.0593031 -3.0593031 0.01204643 0.059883427 -0.067250834 0.043506698 -3.0593031 0 1600900 -3.0593031 -3.0593031 0.024056051 -0.012552056 0.053236242 0.031483966 -3.0593031 0 1601000 -3.0593031 -3.0593031 0.0044014836 -0.00040200355 0.011248975 0.0023574789 -3.0593031 0 1601100 -3.0593031 -3.0593031 0.00034606156 1.1894715e-05 0.00062117731 0.00040511266 -3.0593031 0 1601200 -3.0593031 -3.0593031 8.6454652e-06 -2.4987806e-06 2.1209057e-05 7.2261194e-06 -3.0593031 0 1601209 -3.0593031 -3.0593031 4.8529458e-07 -2.5667032e-07 2.1732074e-06 -4.6065334e-07 -3.0593031 0 Loop time of 10.8391 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 = -3.05929352959 -3.0593031124 -3.0593031124 Force two-norm initial, final = 0.0116017 9.18276e-09 Force max component initial, final = 0.0081243 2.97077e-09 Final line search alpha, max atom move = 0.5 1.48538e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.603 | 10.603 | 10.603 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061772 | 0.061772 | 0.061772 | 0.0 | 0.57 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.01 Other | | 0.1735 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15300 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147178 ave 147178 max 147178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147178 Ave neighs/atom = 1268.78 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 : 1601209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601209 -3.0586362 -3.0586362 2.4009412 -5.5034901 6.2487849 6.4575288 -3.0586362 0 1601300 -3.0586606 -3.0586606 -0.042791521 -0.099234577 0.065174105 -0.09431409 -3.0586606 0 1601400 -3.0586607 -3.0586607 0.10474274 0.035997113 0.13218137 0.14604975 -3.0586607 0 1601500 -3.0586607 -3.0586607 -0.0014456177 -0.0026287933 -0.00053356593 -0.0011744939 -3.0586607 0 1601600 -3.0586607 -3.0586607 0.00020269928 0.00013963533 0.00032995802 0.00013850448 -3.0586607 0 1601700 -3.0586607 -3.0586607 -1.7309671e-05 -6.8935929e-05 -2.9229051e-05 4.6235966e-05 -3.0586607 0 1601800 -3.0586607 -3.0586607 -1.6170156e-06 7.0545972e-07 -3.0789142e-06 -2.4775922e-06 -3.0586607 0 1601838 -3.0586607 -3.0586607 1.2080207e-06 3.7438787e-06 2.3120123e-07 -3.5101775e-07 -3.0586607 0 Loop time of 9.6671 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05863624719 -3.0586606938 -3.0586606938 Force two-norm initial, final = 0.0146643 6.56884e-09 Force max component initial, final = 0.00882964 5.12114e-09 Final line search alpha, max atom move = 0.5 2.56057e-09 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.452 | 9.452 | 9.452 | 0.0 | 97.77 Neigh | 0.004024 | 0.004024 | 0.004024 | 0.0 | 0.04 Comm | 0.055309 | 0.055309 | 0.055309 | 0.0 | 0.57 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.01 Other | | 0.155 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601838 -3.0591224 -3.0591224 -1.649722 -0.24429111 -0.18428855 -4.5205863 -3.0591224 0 1601900 -3.0591317 -3.0591317 0.1249293 -0.0025698804 0.19329966 0.18405813 -3.0591317 0 1602000 -3.0591326 -3.0591326 0.07398814 0.21146862 -0.047064799 0.057560601 -3.0591326 0 1602100 -3.0591328 -3.0591328 0.029303597 -0.0062453925 0.04866585 0.045490334 -3.0591328 0 1602200 -3.0591328 -3.0591328 -0.0006540285 -0.034372129 0.01854451 0.013865533 -3.0591328 0 1602300 -3.0591328 -3.0591328 0.0021673365 0.0050066242 -0.0017351037 0.0032304892 -3.0591328 0 1602400 -3.0591328 -3.0591328 0.003602716 0.0047108197 0.001658121 0.0044392075 -3.0591328 0 1602500 -3.0591328 -3.0591328 0.00025123576 0.00030844658 0.00030995744 0.00013530327 -3.0591328 0 1602549 -3.0591328 -3.0591328 -6.8536585e-09 6.6672945e-08 -1.2928683e-07 4.2052912e-08 -3.0591328 0 Loop time of 10.9336 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 = -3.05912237739 -3.05913284263 -3.05913284263 Force two-norm initial, final = 0.00644634 1.09137e-08 Force max component initial, final = 0.006182 2.65123e-09 Final line search alpha, max atom move = 0.5 1.32561e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.691 | 10.691 | 10.691 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063216 | 0.063216 | 0.063216 | 0.0 | 0.58 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.01 Other | | 0.1786 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147406 ave 147406 max 147406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147406 Ave neighs/atom = 1270.74 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 : 1602549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602549 -3.0581831 -3.0581831 3.4349101 -5.0148542 6.2206102 9.0989744 -3.0581831 0 1602600 -3.0582224 -3.0582224 -0.029460274 0.01585436 -0.14867797 0.044442789 -3.0582224 0 1602700 -3.0582239 -3.0582239 -0.0030340104 0.0033094088 -0.019230666 0.0068192263 -3.0582239 0 1602800 -3.058224 -3.058224 0.0051163535 0.0022806366 0.0051226678 0.0079457562 -3.058224 0 1602900 -3.058224 -3.058224 -0.00045315906 -0.0001034783 0.00038819603 -0.0016441949 -3.058224 0 1602991 -3.058224 -3.058224 6.7330919e-07 3.856227e-05 -1.2266079e-05 -2.4276263e-05 -3.058224 0 Loop time of 6.79818 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05818310805 -3.05822396864 -3.05822396864 Force two-norm initial, final = 0.0169484 1.13548e-07 Force max component initial, final = 0.0124418 5.27514e-08 Final line search alpha, max atom move = 0.5 2.63757e-08 Iterations, force evaluations = 442 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6389 | 6.6389 | 6.6389 | 0.0 | 97.66 Neigh | 0.0080268 | 0.0080268 | 0.0080268 | 0.0 | 0.12 Comm | 0.039755 | 0.039755 | 0.039755 | 0.0 | 0.58 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.01 Other | | 0.111 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147534 ave 147534 max 147534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147534 Ave neighs/atom = 1271.84 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 : 1602991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602991 -3.0571582 -3.0571582 3.8980747 -4.1076145 5.5160387 10.2858 -3.0571582 0 1603000 -3.0571933 -3.0571933 0.73550226 1.4079334 1.611631 -0.81305767 -3.0571933 0 1603100 -3.0572069 -3.0572069 0.11228744 -0.1209946 0.31100048 0.14685643 -3.0572069 0 1603200 -3.0572077 -3.0572077 0.013840641 0.061689385 -0.075567631 0.055400169 -3.0572077 0 1603300 -3.0572077 -3.0572077 -0.013031788 -0.018949235 -0.0027521777 -0.017393951 -3.0572077 0 1603400 -3.0572078 -3.0572078 0.0034056225 0.010444601 -0.013945767 0.013718034 -3.0572078 0 1603500 -3.0572078 -3.0572078 -0.00010077076 0.0002011757 -0.0001132422 -0.00039024578 -3.0572078 0 1603600 -3.0572078 -3.0572078 1.5352105e-07 1.7739128e-07 8.4252812e-07 -5.5935625e-07 -3.0572078 0 1603652 -3.0572078 -3.0572078 2.2475874e-07 8.7195273e-07 -5.7876585e-07 3.8108934e-07 -3.0572078 0 Loop time of 10.2106 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05715818291 -3.05720775407 -3.05720775407 Force two-norm initial, final = 0.0173944 1.59342e-09 Force max component initial, final = 0.0140673 1.19298e-09 Final line search alpha, max atom move = 1 1.19298e-09 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9792 | 9.9792 | 9.9792 | 0.0 | 97.73 Neigh | 0.0080574 | 0.0080574 | 0.0080574 | 0.0 | 0.08 Comm | 0.058489 | 0.058489 | 0.058489 | 0.0 | 0.57 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.01 Other | | 0.164 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15313 ave 15313 max 15313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147502 ave 147502 max 147502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147502 Ave neighs/atom = 1271.57 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 : 1603652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603652 -3.0562076 -3.0562076 3.6922679 -3.2065893 4.5456147 9.7377783 -3.0562076 0 1603700 -3.0562482 -3.0562482 0.30827667 0.081372124 -0.06961719 0.91307507 -3.0562482 0 1603800 -3.0562514 -3.0562514 -0.13870519 -0.27428502 -0.00068341802 -0.14114714 -3.0562514 0 1603900 -3.0562516 -3.0562516 0.032367428 0.024242964 0.083821935 -0.010962616 -3.0562516 0 1604000 -3.0562516 -3.0562516 -0.0020302103 0.014697851 -0.012157769 -0.0086307124 -3.0562516 0 1604100 -3.0562516 -3.0562516 -0.0038285799 -0.0059768143 -0.0047362729 -0.00077265264 -3.0562516 0 1604200 -3.0562516 -3.0562516 0.00027945129 0.00018395868 0.00024224679 0.00041214841 -3.0562516 0 1604300 -3.0562516 -3.0562516 -2.0209571e-05 2.5645171e-05 -2.037374e-06 -8.4236509e-05 -3.0562516 0 1604359 -3.0562516 -3.0562516 6.4925836e-08 -1.5750374e-07 3.0377395e-07 4.8507296e-08 -3.0562516 0 Loop time of 10.8614 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 = -3.05620762279 -3.05625164041 -3.05625164041 Force two-norm initial, final = 0.0158041 1.25318e-08 Force max component initial, final = 0.0133207 2.53881e-09 Final line search alpha, max atom move = 0.5 1.26941e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.616 | 10.616 | 10.616 | 0.0 | 97.74 Neigh | 0.0079999 | 0.0079999 | 0.0079999 | 0.0 | 0.07 Comm | 0.061939 | 0.061939 | 0.061939 | 0.0 | 0.57 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.01 Other | | 0.1746 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15339 ave 15339 max 15339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147582 ave 147582 max 147582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147582 Ave neighs/atom = 1272.26 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 : 1604359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604359 -3.0554296 -3.0554296 3.0426426 -2.3823163 3.4563285 8.0539157 -3.0554296 0 1604400 -3.055459 -3.055459 0.47527605 0.62419166 0.15390635 0.64773015 -3.055459 0 1604500 -3.0554601 -3.0554601 -0.059898376 -0.11304256 0.060527525 -0.12718009 -3.0554601 0 1604600 -3.0554602 -3.0554602 -0.017008061 -0.017113294 -0.059718928 0.025808039 -3.0554602 0 1604700 -3.0554602 -3.0554602 0.025716408 0.007128167 0.049143509 0.020877549 -3.0554602 0 1604800 -3.0554602 -3.0554602 -0.00097624314 0.0014293094 -7.3727876e-05 -0.004284311 -3.0554602 0 1604900 -3.0554602 -3.0554602 0.00017743568 0.00023585155 0.00019041258 0.00010604292 -3.0554602 0 1605000 -3.0554602 -3.0554602 4.1766886e-07 -1.2647369e-06 -1.7177183e-06 4.2354618e-06 -3.0554602 0 1605044 -3.0554602 -3.0554602 3.6107381e-07 2.1102188e-07 1.8845205e-07 6.8374752e-07 -3.0554602 0 Loop time of 10.5192 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05542961969 -3.05546019652 -3.05546019652 Force two-norm initial, final = 0.012821 1.03153e-09 Force max component initial, final = 0.0110196 9.35494e-10 Final line search alpha, max atom move = 1 9.35494e-10 Iterations, force evaluations = 685 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.281 | 10.281 | 10.281 | 0.0 | 97.73 Neigh | 0.0081975 | 0.0081975 | 0.0081975 | 0.0 | 0.08 Comm | 0.060193 | 0.060193 | 0.060193 | 0.0 | 0.57 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.01 Other | | 0.1693 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147566 ave 147566 max 147566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147566 Ave neighs/atom = 1272.12 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 : 1605044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605044 -3.0548763 -3.0548763 2.1892547 -1.5749187 2.341306 5.8013767 -3.0548763 0 1605100 -3.0548923 -3.0548923 -0.021381941 -0.018154333 0.25601224 -0.30200373 -3.0548923 0 1605200 -3.0548926 -3.0548926 -0.020294799 -0.02198882 0.0089279411 -0.04782352 -3.0548926 0 1605300 -3.0548927 -3.0548927 -0.00057422851 -0.00044475977 -0.00079040125 -0.00048752453 -3.0548927 0 1605400 -3.0548927 -3.0548927 -0.00032366743 -0.00061677921 -0.00029919895 -5.5024141e-05 -3.0548927 0 1605404 -3.0548927 -3.0548927 1.5638601e-06 2.73082e-05 -5.7350882e-05 3.4734263e-05 -3.0548927 0 Loop time of 5.5331 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 = -3.05487629257 -3.05489265104 -3.05489265104 Force two-norm initial, final = 0.0091208 2.15229e-07 Force max component initial, final = 0.00793903 7.84914e-08 Final line search alpha, max atom move = 0.5 3.92457e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4076 | 5.4076 | 5.4076 | 0.0 | 97.73 Neigh | 0.0039921 | 0.0039921 | 0.0039921 | 0.0 | 0.07 Comm | 0.031476 | 0.031476 | 0.031476 | 0.0 | 0.57 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.01 Other | | 0.08957 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147334 ave 147334 max 147334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147334 Ave neighs/atom = 1270.12 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 : 1605404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605404 -3.054574 -3.054574 1.2026961 -0.82320338 1.2538005 3.1774911 -3.054574 0 1605500 -3.0545796 -3.0545796 -0.11759834 -0.31873889 0.0075993975 -0.041655543 -3.0545796 0 1605600 -3.0545798 -3.0545798 -0.010784957 -0.00092349848 0.025578817 -0.057010189 -3.0545798 0 1605700 -3.0545798 -3.0545798 0.048269676 0.069678718 0.013142781 0.06198753 -3.0545798 0 1605800 -3.0545798 -3.0545798 -0.015112668 -0.017755215 -0.014878917 -0.012703872 -3.0545798 0 1605900 -3.0545798 -3.0545798 0.001986526 0.0014459278 0.0026965914 0.0018170587 -3.0545798 0 1605971 -3.0545798 -3.0545798 -7.6574588e-05 0.00062907992 -0.00026273544 -0.00059606824 -3.0545798 0 Loop time of 8.6925 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05457404598 -3.05457979985 -3.05457979985 Force two-norm initial, final = 0.00499528 1.24171e-06 Force max component initial, final = 0.00434888 8.61073e-07 Final line search alpha, max atom move = 1 8.61073e-07 Iterations, force evaluations = 567 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5028 | 8.5028 | 8.5028 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049413 | 0.049413 | 0.049413 | 0.0 | 0.57 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.01 Other | | 0.1396 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147434 ave 147434 max 147434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147434 Ave neighs/atom = 1270.98 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 : 1605971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605971 -3.0545337 -3.0545337 0.19094267 -0.099145848 0.19641191 0.47556194 -3.0545337 0 1606000 -3.0545348 -3.0545348 0.026668392 0.038665561 0.01410175 0.027237865 -3.0545348 0 1606100 -3.0545349 -3.0545349 0.0095001258 -0.012729278 0.025778518 0.015451138 -3.0545349 0 1606200 -3.054535 -3.054535 -0.0054145339 -0.022551912 0.009904922 -0.0035966115 -3.054535 0 1606300 -3.054535 -3.054535 -0.011782555 -0.0093564643 -0.017877046 -0.0081141548 -3.054535 0 1606400 -3.054535 -3.054535 -0.0014248853 -0.0020588722 -0.00092988546 -0.0012858984 -3.054535 0 1606500 -3.054535 -3.054535 -6.8693049e-06 -5.8383313e-06 -9.4221635e-06 -5.3474199e-06 -3.054535 0 1606600 -3.054535 -3.054535 -1.6813835e-07 -2.5756742e-07 -1.0302938e-07 -1.4381827e-07 -3.054535 0 1606677 -3.054535 -3.054535 3.6825909e-11 3.802729e-10 1.4909768e-10 -4.1889284e-10 -3.054535 0 Loop time of 10.8616 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 = -3.05453374711 -3.05453495668 -3.05453495668 Force two-norm initial, final = 0.000944202 1.17467e-11 Force max component initial, final = 0.000650925 2.95237e-12 Final line search alpha, max atom move = 0.5 1.47619e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.624 | 10.624 | 10.624 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061927 | 0.061927 | 0.061927 | 0.0 | 0.57 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.01 Other | | 0.1745 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147422 ave 147422 max 147422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147422 Ave neighs/atom = 1270.88 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 : 1606677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606677 -3.0547564 -3.0547564 -0.81344279 0.59754005 -0.83797825 -2.1998902 -3.0547564 0 1606700 -3.0547594 -3.0547594 0.41318301 0.21515162 0.58986814 0.43452925 -3.0547594 0 1606800 -3.0547597 -3.0547597 0.038006895 -0.0066372835 0.078005219 0.042652751 -3.0547597 0 1606900 -3.0547598 -3.0547598 0.025355423 0.0027657344 0.062697364 0.010603171 -3.0547598 0 1607000 -3.0547598 -3.0547598 -0.0097421906 0.032566697 -0.024733945 -0.037059324 -3.0547598 0 1607100 -3.0547598 -3.0547598 0.00036309967 0.0021310701 0.0015046001 -0.0025463712 -3.0547598 0 1607200 -3.0547598 -3.0547598 -0.0011275554 -0.0019457116 -0.00011681215 -0.0013201423 -3.0547598 0 1607300 -3.0547598 -3.0547598 3.897949e-08 -1.2139459e-06 1.202679e-06 1.2820535e-07 -3.0547598 0 1607400 -3.0547598 -3.0547598 -1.48494e-07 -4.2141071e-07 3.2133628e-07 -3.4540757e-07 -3.0547598 0 1607450 -3.0547598 -3.0547598 -2.4237242e-07 -4.4000723e-07 2.9767174e-07 -5.8478177e-07 -3.0547598 0 Loop time of 11.8606 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05475637835 -3.05475978626 -3.05475978626 Force two-norm initial, final = 0.00347545 1.14089e-09 Force max component initial, final = 0.00301113 8.00436e-10 Final line search alpha, max atom move = 1 8.00436e-10 Iterations, force evaluations = 773 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.601 | 11.601 | 11.601 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06733 | 0.06733 | 0.06733 | 0.0 | 0.57 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.01 Other | | 0.191 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147434 ave 147434 max 147434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147434 Ave neighs/atom = 1270.98 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 : 1607450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607450 -3.0552335 -3.0552335 -1.7593111 1.2699648 -1.8463933 -4.7015047 -3.0552335 0 1607500 -3.0552448 -3.0552448 0.1301082 0.39877659 0.26206672 -0.27051869 -3.0552448 0 1607600 -3.0552453 -3.0552453 -0.018383202 -0.00042686523 -0.0097852714 -0.04493747 -3.0552453 0 1607700 -3.0552453 -3.0552453 -0.046633506 -0.087098253 -0.073204663 0.020402399 -3.0552453 0 1607800 -3.0552453 -3.0552453 0.00022547201 1.2645665e-05 -6.2892683e-05 0.00072666305 -3.0552453 0 1607853 -3.0552453 -3.0552453 0.00019819056 0.00048395878 4.474044e-05 6.587245e-05 -3.0552453 0 Loop time of 6.194 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05523353804 -3.05524532324 -3.05524532324 Force two-norm initial, final = 0.00737114 7.23913e-07 Force max component initial, final = 0.00643493 6.62294e-07 Final line search alpha, max atom move = 1 6.62294e-07 Iterations, force evaluations = 403 803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0591 | 6.0591 | 6.0591 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0353 | 0.0353 | 0.0353 | 0.0 | 0.57 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.01 Other | | 0.09913 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147458 ave 147458 max 147458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147458 Ave neighs/atom = 1271.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607853 -3.0559431 -3.0559431 -2.5937884 1.9630658 -2.8443042 -6.9001268 -3.0559431 0 1607900 -3.0559662 -3.0559662 -0.14397026 -0.3922098 -0.099243755 0.059542777 -3.0559662 0 1608000 -3.0559674 -3.0559674 0.00086485231 -0.0047994614 -0.049235169 0.056629187 -3.0559674 0 1608100 -3.0559675 -3.0559675 0.015531726 0.0032624306 0.0033481091 0.039984638 -3.0559675 0 1608200 -3.0559676 -3.0559676 0.0072583979 0.0055522155 0.0087788875 0.0074440908 -3.0559676 0 1608300 -3.0559676 -3.0559676 0.0093064578 0.015852172 -0.00014432796 0.012211529 -3.0559676 0 1608368 -3.0559676 -3.0559676 5.7787279e-05 2.0773413e-05 0.00010815731 4.4431109e-05 -3.0559676 0 Loop time of 7.92404 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 = -3.05594308361 -3.0559675781 -3.0559675781 Force two-norm initial, final = 0.0108982 1.78489e-07 Force max component initial, final = 0.00944313 1.48e-07 Final line search alpha, max atom move = 1 1.48e-07 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7467 | 7.7467 | 7.7467 | 0.0 | 97.76 Neigh | 0.004113 | 0.004113 | 0.004113 | 0.0 | 0.05 Comm | 0.045332 | 0.045332 | 0.045332 | 0.0 | 0.57 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.01 Other | | 0.1272 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147614 ave 147614 max 147614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147614 Ave neighs/atom = 1272.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608368 -3.056841 -3.056841 -3.2543955 2.6808424 -3.8121587 -8.63187 -3.056841 0 1608400 -3.0568753 -3.0568753 -0.51785254 -1.1631225 0.62672785 -1.017163 -3.0568753 0 1608500 -3.0568788 -3.0568788 -0.026405674 -0.3685421 -0.02102913 0.31035421 -3.0568788 0 1608600 -3.0568789 -3.0568789 0.0095287133 0.037735085 -0.033729149 0.024580204 -3.0568789 0 1608700 -3.0568789 -3.0568789 -0.0061496156 -0.00036700055 -0.0044504381 -0.013631408 -3.0568789 0 1608800 -3.0568789 -3.0568789 -0.0010457659 -0.0052624516 -0.0044610136 0.0065861675 -3.0568789 0 1608900 -3.0568789 -3.0568789 5.5760299e-05 3.8513791e-05 3.9886302e-05 8.8880805e-05 -3.0568789 0 1608903 -3.0568789 -3.0568789 -2.2100749e-05 -7.6712991e-05 -5.9227167e-05 6.963791e-05 -3.0568789 0 Loop time of 8.23817 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05684096084 -3.05687892453 -3.05687892453 Force two-norm initial, final = 0.0138293 1.73602e-07 Force max component initial, final = 0.0118112 1.04936e-07 Final line search alpha, max atom move = 1 1.04936e-07 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0495 | 8.0495 | 8.0495 | 0.0 | 97.71 Neigh | 0.0081532 | 0.0081532 | 0.0081532 | 0.0 | 0.10 Comm | 0.047463 | 0.047463 | 0.047463 | 0.0 | 0.58 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.01 Other | | 0.1323 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147662 ave 147662 max 147662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147662 Ave neighs/atom = 1272.95 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 : 1608903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608903 -3.0578461 -3.0578461 -3.5394699 3.4977205 -4.7063636 -9.4097665 -3.0578461 0 1609000 -3.0578917 -3.0578917 -0.25244408 -0.45961032 -0.4534769 0.15575497 -3.0578917 0 1609100 -3.0578923 -3.0578923 0.036132069 0.023329218 -0.003141595 0.088208585 -3.0578923 0 1609200 -3.0578923 -3.0578923 0.014823268 0.02324127 0.021130665 9.7869976e-05 -3.0578923 0 1609300 -3.0578923 -3.0578923 -0.0078649512 -0.0072200813 -0.0089014749 -0.0074732976 -3.0578923 0 1609400 -3.0578923 -3.0578923 7.3396748e-06 -0.00012468314 -4.1694124e-05 0.00018839629 -3.0578923 0 1609500 -3.0578923 -3.0578923 1.4160481e-05 1.6560805e-05 -5.3909371e-07 2.6459731e-05 -3.0578923 0 1609600 -3.0578923 -3.0578923 4.6966008e-06 3.9911168e-06 6.471348e-06 3.6273375e-06 -3.0578923 0 1609609 -3.0578923 -3.0578923 -1.7532514e-11 -2.119471e-09 4.7639235e-09 -2.69705e-09 -3.0578923 0 Loop time of 10.8602 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 = -3.05784613002 -3.05789234336 -3.05789234336 Force two-norm initial, final = 0.0156036 4.65057e-10 Force max component initial, final = 0.012873 9.05321e-11 Final line search alpha, max atom move = 0.5 4.52661e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.607 | 10.607 | 10.607 | 0.0 | 97.67 Neigh | 0.01201 | 0.01201 | 0.01201 | 0.0 | 0.11 Comm | 0.063502 | 0.063502 | 0.063502 | 0.0 | 0.58 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.01 Other | | 0.1766 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147566 ave 147566 max 147566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147566 Ave neighs/atom = 1272.12 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 : 1609609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609609 -3.0588202 -3.0588202 -3.3759293 4.3169673 -5.4898031 -8.954952 -3.0588202 0 1609700 -3.0588618 -3.0588618 0.74240218 0.70445019 0.47746351 1.0452928 -3.0588618 0 1609800 -3.0588631 -3.0588631 0.16799505 0.1428742 0.1233399 0.23777106 -3.0588631 0 1609900 -3.0588631 -3.0588631 0.025796337 -0.00029276082 -0.0022145965 0.079896369 -3.0588631 0 1610000 -3.0588631 -3.0588631 -0.0012907125 0.0085349224 0.02065393 -0.03306099 -3.0588631 0 1610100 -3.0588631 -3.0588631 -0.0040914474 -0.0032164776 0.011211132 -0.020268997 -3.0588631 0 1610200 -3.0588631 -3.0588631 -0.0015097954 -0.0049651301 0.0029517123 -0.0025159684 -3.0588631 0 1610300 -3.0588631 -3.0588631 -0.00036570106 -0.00074489894 5.0197012e-05 -0.00040240126 -3.0588631 0 1610315 -3.0588631 -3.0588631 4.2440076e-07 9.9435687e-07 6.6044649e-07 -3.8160107e-07 -3.0588631 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 = -3.05882016383 -3.05886314512 -3.05886314512 Force two-norm initial, final = 0.0159254 1.8635e-07 Force max component initial, final = 0.0122481 4.15836e-08 Final line search alpha, max atom move = 0.5 2.07918e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.639 | 10.639 | 10.639 | 0.0 | 97.70 Neigh | 0.008168 | 0.008168 | 0.008168 | 0.0 | 0.08 Comm | 0.06362 | 0.06362 | 0.06362 | 0.0 | 0.58 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.01 Other | | 0.1775 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147546 ave 147546 max 147546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147546 Ave neighs/atom = 1271.95 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 : 1610315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610315 -3.0595529 -3.0595529 -2.4868695 5.189409 -6.0253979 -6.6246196 -3.0595529 0 1610400 -3.0595791 -3.0595791 0.4517491 0.43323437 0.47533531 0.44667762 -3.0595791 0 1610500 -3.0595793 -3.0595793 0.010532963 0.016208542 0.03361211 -0.018221763 -3.0595793 0 1610600 -3.0595794 -3.0595794 -0.0066085378 -3.1529778e-05 -0.0058029351 -0.013991149 -3.0595794 0 1610687 -3.0595794 -3.0595794 7.2611313e-05 8.7977844e-05 -0.00026082001 0.00039067611 -3.0595794 0 Loop time of 5.73045 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 = -3.05955292319 -3.05957939848 -3.05957939848 Force two-norm initial, final = 0.0144111 9.15862e-07 Force max component initial, final = 0.009059 5.34263e-07 Final line search alpha, max atom move = 0.5 2.67132e-07 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5949 | 5.5949 | 5.5949 | 0.0 | 97.63 Neigh | 0.0083168 | 0.0083168 | 0.0083168 | 0.0 | 0.15 Comm | 0.033697 | 0.033697 | 0.033697 | 0.0 | 0.59 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.01 Other | | 0.09309 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147530 ave 147530 max 147530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147530 Ave neighs/atom = 1271.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610687 -3.0597763 -3.0597763 -0.70324254 5.9316492 -6.1573902 -1.8839866 -3.0597763 0 1610700 -3.0597848 -3.0597848 1.0449358 0.21279971 0.86163148 2.0603762 -3.0597848 0 1610800 -3.0597861 -3.0597861 0.021305542 0.042871343 0.065774807 -0.044729523 -3.0597861 0 1610900 -3.0597864 -3.0597864 -0.18286838 -0.15539414 -0.17369035 -0.21952066 -3.0597864 0 1611000 -3.0597864 -3.0597864 0.0005566632 -0.0021663009 -0.00080091761 0.0046372081 -3.0597864 0 1611100 -3.0597864 -3.0597864 -0.00020979255 -0.00025731279 -0.00015258536 -0.0002194795 -3.0597864 0 1611200 -3.0597864 -3.0597864 -1.1615795e-05 -5.5869182e-05 3.7358279e-05 -1.6336481e-05 -3.0597864 0 1611300 -3.0597864 -3.0597864 8.7409111e-06 3.7101536e-06 1.3722531e-05 8.790049e-06 -3.0597864 0 1611400 -3.0597864 -3.0597864 1.0802371e-08 3.1528812e-08 1.5103871e-08 -1.422557e-08 -3.0597864 0 1611434 -3.0597864 -3.0597864 -3.1916246e-09 -6.0975101e-08 4.1665238e-08 9.7349899e-09 -3.0597864 0 Loop time of 11.4638 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 = -3.05977633587 -3.05978641355 -3.05978641355 Force two-norm initial, final = 0.0120699 1.21043e-10 Force max component initial, final = 0.00841885 8.33439e-11 Final line search alpha, max atom move = 0.5 4.16719e-11 Iterations, force evaluations = 747 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.209 | 11.209 | 11.209 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066614 | 0.066614 | 0.066614 | 0.0 | 0.58 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.01 Other | | 0.187 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147246 ave 147246 max 147246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147246 Ave neighs/atom = 1269.36 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 : 1611434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611434 -3.0592427 -3.0592427 1.9348022 6.3697823 -5.7891623 5.2237866 -3.0592427 0 1611500 -3.0592665 -3.0592665 -0.094574966 -0.36038617 -0.099484886 0.17614615 -3.0592665 0 1611600 -3.0592675 -3.0592675 0.068513514 -0.19482942 0.10343424 0.29693572 -3.0592675 0 1611700 -3.0592678 -3.0592678 -0.037512156 -0.15117615 -0.027369554 0.066009233 -3.0592678 0 1611800 -3.059268 -3.059268 -0.021500404 0.0045788674 -0.15356644 0.084486363 -3.059268 0 1611900 -3.059268 -3.059268 0.024277436 0.031027679 0.016639198 0.02516543 -3.059268 0 1612000 -3.059268 -3.059268 0.00017691549 -0.0070783818 0.015149538 -0.0075404096 -3.059268 0 1612100 -3.059268 -3.059268 -0.014641653 0.0018159167 -0.024582019 -0.021158856 -3.059268 0 1612181 -3.059268 -3.059268 -4.1503086e-05 -0.00015888735 3.5173056e-05 -7.9496176e-07 -3.059268 0 Loop time of 11.4972 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 = -3.05924273627 -3.05926798734 -3.05926798734 Force two-norm initial, final = 0.0140434 3.92559e-07 Force max component initial, final = 0.00870889 2.17207e-07 Final line search alpha, max atom move = 0.5 1.08603e-07 Iterations, force evaluations = 747 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.239 | 11.239 | 11.239 | 0.0 | 97.75 Neigh | 0.004076 | 0.004076 | 0.004076 | 0.0 | 0.04 Comm | 0.066671 | 0.066671 | 0.066671 | 0.0 | 0.58 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.01 Other | | 0.1867 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148710 ave 148710 max 148710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148710 Ave neighs/atom = 1281.98 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 : 1612181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612181 -3.057857 -3.057857 5.0193083 6.259352 -4.9224009 13.720974 -3.057857 0 1612200 -3.0579411 -3.0579411 -2.9344069 -3.1084465 0.14224382 -5.8370181 -3.0579411 0 1612300 -3.0579533 -3.0579533 0.2247816 0.36127205 0.10975331 0.20331944 -3.0579533 0 1612400 -3.0579537 -3.0579537 -0.12244292 -0.0007609397 -0.20685993 -0.1597079 -3.0579537 0 1612500 -3.0579539 -3.0579539 0.039724859 -0.0065256494 -0.019032263 0.14473249 -3.0579539 0 1612600 -3.057954 -3.057954 0.00065269043 0.0045170772 0.0027363405 -0.0052953464 -3.057954 0 1612689 -3.057954 -3.057954 1.5468105e-05 2.9676673e-05 -4.760281e-05 6.4330452e-05 -3.057954 0 Loop time of 7.81036 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0578569555 -3.05795398504 -3.05795398504 Force two-norm initial, final = 0.0224426 2.06597e-07 Force max component initial, final = 0.0187615 8.79553e-08 Final line search alpha, max atom move = 1 8.79553e-08 Iterations, force evaluations = 508 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6245 | 7.6245 | 7.6245 | 0.0 | 97.62 Neigh | 0.01232 | 0.01232 | 0.01232 | 0.0 | 0.16 Comm | 0.045862 | 0.045862 | 0.045862 | 0.0 | 0.59 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.01 Other | | 0.127 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147310 ave 147310 max 147310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147310 Ave neighs/atom = 1269.91 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 : 1612689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612689 -3.0557583 -3.0557583 7.860404 5.5025306 -3.7446781 21.823359 -3.0557583 0 1612700 -3.0559274 -3.0559274 -0.47257147 -0.61672767 -0.78852464 -0.012462098 -3.0559274 0 1612800 -3.0559677 -3.0559677 -0.20180548 -0.076997988 -0.37465842 -0.15376002 -3.0559677 0 1612900 -3.055968 -3.055968 -0.017647468 -0.024169929 -0.017667397 -0.01110508 -3.055968 0 1613000 -3.055968 -3.055968 -0.00044621472 0.0003450695 -0.00017779254 -0.0015059211 -3.055968 0 1613042 -3.055968 -3.055968 -4.4015439e-05 -0.00012661783 -0.0001374355 0.00013200701 -3.055968 0 Loop time of 5.4281 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05575831419 -3.05596801142 -3.05596801142 Force two-norm initial, final = 0.0323834 4.78267e-07 Force max component initial, final = 0.0298485 1.88082e-07 Final line search alpha, max atom move = 0.5 9.40409e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2949 | 5.2949 | 5.2949 | 0.0 | 97.55 Neigh | 0.0123 | 0.0123 | 0.0123 | 0.0 | 0.23 Comm | 0.031931 | 0.031931 | 0.031931 | 0.0 | 0.59 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Other | | 0.08852 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147162 ave 147162 max 147162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147162 Ave neighs/atom = 1268.64 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 : 1613042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613042 -3.0532511 -3.0532511 9.7731981 4.1921985 -2.5896069 27.717003 -3.0532511 0 1613100 -3.0535597 -3.0535597 -0.6680183 -0.32094584 -0.79541557 -0.88769348 -3.0535597 0 1613200 -3.0535636 -3.0535636 -0.023904711 0.021384076 -0.085525397 -0.0075728131 -3.0535636 0 1613300 -3.0535637 -3.0535637 -3.3305631e-06 0.0026827081 4.8588326e-05 -0.0027412881 -3.0535637 0 1613377 -3.0535637 -3.0535637 -0.00040788011 0.000138927 -0.00042405582 -0.00093851151 -3.0535637 0 Loop time of 5.12695 on 1 procs for 335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05325106562 -3.05356365265 -3.05356365265 Force two-norm initial, final = 0.03998 1.42807e-06 Force max component initial, final = 0.0379256 1.28403e-06 Final line search alpha, max atom move = 1 1.28403e-06 Iterations, force evaluations = 335 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0017 | 5.0017 | 5.0017 | 0.0 | 97.56 Neigh | 0.010335 | 0.010335 | 0.010335 | 0.0 | 0.20 Comm | 0.030344 | 0.030344 | 0.030344 | 0.0 | 0.59 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Other | | 0.08413 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147050 ave 147050 max 147050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147050 Ave neighs/atom = 1267.67 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 : 1613377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613377 -3.0506437 -3.0506437 10.604828 2.7289198 -1.6335131 30.719077 -3.0506437 0 1613400 -3.0509751 -3.0509751 0.29578258 0.57301049 0.90846941 -0.59413217 -3.0509751 0 1613500 -3.0510088 -3.0510088 0.1007067 -0.017578767 0.21913798 0.10056087 -3.0510088 0 1613600 -3.0510094 -3.0510094 0.031830702 -0.069196469 0.11856458 0.046123995 -3.0510094 0 1613700 -3.0510095 -3.0510095 -0.0094941091 -0.033617239 -0.0050601557 0.010195068 -3.0510095 0 1613800 -3.0510095 -3.0510095 -0.0054572462 -0.0026873516 -0.0031923775 -0.010492009 -3.0510095 0 1613900 -3.0510095 -3.0510095 9.1690387e-05 8.4012843e-05 9.2061871e-05 9.8996448e-05 -3.0510095 0 1614000 -3.0510095 -3.0510095 -2.0096991e-06 -2.6489144e-06 -2.926706e-06 -4.5347698e-07 -3.0510095 0 1614090 -3.0510095 -3.0510095 -1.870093e-10 -5.0650752e-08 -4.1772823e-08 9.1862547e-08 -3.0510095 0 Loop time of 10.9369 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 = -3.0506436781 -3.05100949277 -3.05100949277 Force two-norm initial, final = 0.0438532 1.83415e-10 Force max component initial, final = 0.0420563 1.25753e-10 Final line search alpha, max atom move = 0.5 6.28765e-11 Iterations, force evaluations = 713 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.677 | 10.677 | 10.677 | 0.0 | 97.62 Neigh | 0.016222 | 0.016222 | 0.016222 | 0.0 | 0.15 Comm | 0.064987 | 0.064987 | 0.064987 | 0.0 | 0.59 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.01 Other | | 0.1782 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146958 ave 146958 max 146958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146958 Ave neighs/atom = 1266.88 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 : 1614090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614090 -3.0481466 -3.0481466 10.51176 1.3953932 -0.95363374 31.093519 -3.0481466 0 1614100 -3.0484425 -3.0484425 2.4633381 0.22429631 4.5350498 2.6306684 -3.0484425 0 1614200 -3.0485061 -3.0485061 0.52050537 0.74235208 1.5791386 -0.75997453 -3.0485061 0 1614300 -3.0485111 -3.0485111 -0.18264796 0.096130938 -0.3224251 -0.32164973 -3.0485111 0 1614400 -3.0485113 -3.0485113 -0.080248224 -0.038577701 -0.16715686 -0.035010115 -3.0485113 0 1614500 -3.0485113 -3.0485113 -0.0070753629 -0.073228776 0.064878943 -0.012876256 -3.0485113 0 1614600 -3.0485114 -3.0485114 -0.028876325 -0.044353091 0.043098966 -0.085374849 -3.0485114 0 1614700 -3.0485114 -3.0485114 -0.0027165435 0.01788054 -0.022216811 -0.0038133593 -3.0485114 0 1614800 -3.0485114 -3.0485114 0.00090774428 -0.00019832295 7.7038723e-05 0.0028445171 -3.0485114 0 1614900 -3.0485114 -3.0485114 8.1114314e-05 0.00013866417 -7.9501328e-06 0.00011262891 -3.0485114 0 1615000 -3.0485114 -3.0485114 5.1838976e-06 8.9692885e-06 1.2150109e-05 -5.5677042e-06 -3.0485114 0 1615100 -3.0485114 -3.0485114 1.2615715e-08 -1.0347445e-08 6.3199549e-09 4.1874636e-08 -3.0485114 0 1615145 -3.0485114 -3.0485114 6.9293292e-11 1.8373524e-10 1.7460451e-10 -1.5045988e-10 -3.0485114 0 Loop time of 16.1455 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 = -3.04814663205 -3.04851137729 -3.04851137729 Force two-norm initial, final = 0.0442036 1.91623e-12 Force max component initial, final = 0.0425949 3.51351e-13 Final line search alpha, max atom move = 0.5 1.75675e-13 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.775 | 15.775 | 15.775 | 0.0 | 97.71 Neigh | 0.01032 | 0.01032 | 0.01032 | 0.0 | 0.06 Comm | 0.0944 | 0.0944 | 0.0944 | 0.0 | 0.58 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.01 Other | | 0.264 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146862 ave 146862 max 146862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146862 Ave neighs/atom = 1266.05 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 : 1615145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615145 -3.0458689 -3.0458689 9.832949 0.34923332 -0.50697572 29.656589 -3.0458689 0 1615200 -3.0461902 -3.0461902 0.88623362 3.6575262 -0.12921874 -0.86960659 -3.0461902 0 1615300 -3.0461958 -3.0461958 0.0020219414 -0.024154076 0.098621144 -0.068401243 -3.0461958 0 1615400 -3.0461959 -3.0461959 -0.012297358 -0.0085121213 -0.013256907 -0.015123046 -3.0461959 0 1615500 -3.0461959 -3.0461959 -3.2844811e-07 2.9476599e-07 -1.0993073e-06 -1.8080299e-07 -3.0461959 0 Loop time of 5.461 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 = -3.04586894798 -3.04619589769 -3.04619589769 Force two-norm initial, final = 0.0420896 4.90578e-08 Force max component initial, final = 0.0406521 1.08667e-08 Final line search alpha, max atom move = 0.5 5.43335e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3223 | 5.3223 | 5.3223 | 0.0 | 97.46 Neigh | 0.016514 | 0.016514 | 0.016514 | 0.0 | 0.30 Comm | 0.032574 | 0.032574 | 0.032574 | 0.0 | 0.60 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Other | | 0.08919 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146858 ave 146858 max 146858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146858 Ave neighs/atom = 1266.02 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 : 1615500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615500 -3.0438551 -3.0438551 8.8285357 -0.38568507 -0.24663632 27.117928 -3.0438551 0 1615600 -3.0441267 -3.0441267 0.18690103 0.14554711 0.29318646 0.12196952 -3.0441267 0 1615700 -3.044127 -3.044127 -0.13842681 -0.13938807 -0.068657348 -0.207235 -3.044127 0 1615800 -3.0441271 -3.0441271 0.039361086 0.055476613 0.01738581 0.045220836 -3.0441271 0 1615900 -3.0441271 -3.0441271 -0.0079664291 -0.0061261677 -0.0080812823 -0.0096918373 -3.0441271 0 1616000 -3.0441271 -3.0441271 -0.0016787254 -0.0052693821 0.003113169 -0.0028799632 -3.0441271 0 1616100 -3.0441271 -3.0441271 -0.00022840034 4.0596503e-05 -0.00085419844 0.00012840091 -3.0441271 0 1616200 -3.0441271 -3.0441271 0.00041485354 0.0012588454 0.0010305208 -0.0010448056 -3.0441271 0 1616286 -3.0441271 -3.0441271 1.693233e-05 -1.2359902e-05 3.4185159e-06 5.9738376e-05 -3.0441271 0 Loop time of 12.0021 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04385513606 -3.04412711216 -3.04412711216 Force two-norm initial, final = 0.0384671 1.19621e-07 Force max component initial, final = 0.0371952 8.19356e-08 Final line search alpha, max atom move = 0.5 4.09678e-08 Iterations, force evaluations = 786 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.726 | 11.726 | 11.726 | 0.0 | 97.70 Neigh | 0.0083113 | 0.0083113 | 0.0083113 | 0.0 | 0.07 Comm | 0.070246 | 0.070246 | 0.070246 | 0.0 | 0.59 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.01 Other | | 0.1963 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146566 ave 146566 max 146566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146566 Ave neighs/atom = 1263.5 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 : 1616286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616286 -3.0421154 -3.0421154 7.6725212 -0.82698584 -0.10218238 23.946732 -3.0421154 0 1616300 -3.042298 -3.042298 0.56520426 -1.1575454 2.2060012 0.64715704 -3.042298 0 1616400 -3.0423283 -3.0423283 -0.13431011 -0.11140131 -0.24161634 -0.049912697 -3.0423283 0 1616500 -3.0423287 -3.0423287 0.047684907 0.035674628 0.078620202 0.02875989 -3.0423287 0 1616600 -3.0423288 -3.0423288 -0.040669489 -0.037937405 -0.038677378 -0.045393684 -3.0423288 0 1616700 -3.0423288 -3.0423288 0.00017905287 0.0016933674 -0.0030864489 0.0019302401 -3.0423288 0 1616800 -3.0423288 -3.0423288 -0.0002663403 -0.00017420906 -0.00065497115 3.0159307e-05 -3.0423288 0 1616900 -3.0423288 -3.0423288 -4.0263221e-06 -6.8913519e-07 -6.4690963e-06 -4.9207349e-06 -3.0423288 0 1616971 -3.0423288 -3.0423288 8.4171049e-07 4.0431908e-07 1.2455605e-06 8.7525195e-07 -3.0423288 0 Loop time of 10.4537 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04211536139 -3.04232876924 -3.04232876924 Force two-norm initial, final = 0.0339771 2.37042e-09 Force max component initial, final = 0.0328646 1.71021e-09 Final line search alpha, max atom move = 1 1.71021e-09 Iterations, force evaluations = 685 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.213 | 10.213 | 10.213 | 0.0 | 97.70 Neigh | 0.0081122 | 0.0081122 | 0.0081122 | 0.0 | 0.08 Comm | 0.061238 | 0.061238 | 0.061238 | 0.0 | 0.59 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.01 Other | | 0.1705 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146510 ave 146510 max 146510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146510 Ave neighs/atom = 1263.02 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 : 1616971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616971 -3.0406423 -3.0406423 6.514082 -1.0432083 -0.017387453 20.602842 -3.0406423 0 1617000 -3.0407922 -3.0407922 -0.69104976 -1.0618159 0.87657843 -1.8879118 -3.0407922 0 1617100 -3.0408012 -3.0408012 0.18346656 0.31936161 0.048135602 0.18290247 -3.0408012 0 1617200 -3.0408015 -3.0408015 -0.099281216 0.0084395082 -0.22603248 -0.080250671 -3.0408015 0 1617300 -3.0408016 -3.0408016 0.019592948 0.040435142 -0.012263092 0.030606795 -3.0408016 0 1617400 -3.0408016 -3.0408016 -0.00060512761 0.0010563073 -0.0014846294 -0.0013870607 -3.0408016 0 1617500 -3.0408016 -3.0408016 -0.00013562664 -0.00021922715 -9.1826533e-05 -9.582624e-05 -3.0408016 0 1617543 -3.0408016 -3.0408016 -2.5167318e-06 1.2278575e-06 -1.5404278e-05 6.6262253e-06 -3.0408016 0 Loop time of 8.71816 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04064228419 -3.04080158037 -3.04080158037 Force two-norm initial, final = 0.0292447 3.14155e-08 Force max component initial, final = 0.0282904 2.11608e-08 Final line search alpha, max atom move = 0.5 1.05804e-08 Iterations, force evaluations = 572 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5133 | 8.5133 | 8.5133 | 0.0 | 97.65 Neigh | 0.010298 | 0.010298 | 0.010298 | 0.0 | 0.12 Comm | 0.051505 | 0.051505 | 0.051505 | 0.0 | 0.59 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.01 Other | | 0.1424 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146482 ave 146482 max 146482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146482 Ave neighs/atom = 1262.78 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 : 1617543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617543 -3.0394233 -3.0394233 5.3869452 -1.0880287 0.026447989 17.222416 -3.0394233 0 1617600 -3.0395309 -3.0395309 1.7064984 2.1690813 0.55837334 2.3920406 -3.0395309 0 1617700 -3.0395359 -3.0395359 -0.19972068 -0.20309784 -0.2797186 -0.11634559 -3.0395359 0 1617800 -3.039536 -3.039536 -0.034833945 -0.10158977 -0.085322818 0.082410756 -3.039536 0 1617900 -3.0395361 -3.0395361 -0.0030301045 0.0013309926 0.0020175588 -0.012438865 -3.0395361 0 1618000 -3.0395361 -3.0395361 0.0060295439 0.013781101 0.0099945807 -0.0056870504 -3.0395361 0 1618100 -3.0395361 -3.0395361 -5.3090861e-05 -8.2085883e-05 3.3872436e-05 -0.00011105914 -3.0395361 0 1618200 -3.0395361 -3.0395361 -3.5893948e-06 -5.9747695e-06 -7.6650603e-06 2.8716453e-06 -3.0395361 0 1618249 -3.0395361 -3.0395361 2.5535678e-10 1.2632578e-09 -2.2534504e-09 1.7562629e-09 -3.0395361 0 Loop time of 10.8331 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 = -3.03942327709 -3.03953606856 -3.03953606856 Force two-norm initial, final = 0.0244599 4.72645e-10 Force max component initial, final = 0.0236596 1.1783e-10 Final line search alpha, max atom move = 0.5 5.8915e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.574 | 10.574 | 10.574 | 0.0 | 97.61 Neigh | 0.016324 | 0.016324 | 0.016324 | 0.0 | 0.15 Comm | 0.063905 | 0.063905 | 0.063905 | 0.0 | 0.59 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.01 Other | | 0.1777 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146534 ave 146534 max 146534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146534 Ave neighs/atom = 1263.22 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 : 1618249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618249 -3.0384441 -3.0384441 4.3246471 -1.0099541 0.042699417 13.941196 -3.0384441 0 1618300 -3.0385173 -3.0385173 0.060284833 -0.4516017 -0.74622914 1.3786853 -3.0385173 0 1618400 -3.038519 -3.038519 -0.014610294 0.040061121 0.009085003 -0.092977005 -3.038519 0 1618500 -3.038519 -3.038519 0.0098869888 0.013668375 0.018197466 -0.0022048745 -3.038519 0 1618600 -3.038519 -3.038519 0.001436015 0.0027597906 0.0017559894 -0.00020773504 -3.038519 0 1618700 -3.038519 -3.038519 4.4901588e-07 -0.00012458206 -0.00014213727 0.00026806638 -3.038519 0 1618736 -3.038519 -3.038519 -1.7888088e-05 -3.5510801e-06 1.4330219e-05 -6.4443403e-05 -3.038519 0 Loop time of 7.42859 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.03844410197 -3.03851904853 -3.03851904853 Force two-norm initial, final = 0.0198088 1.4709e-07 Force max component initial, final = 0.0191596 8.85658e-08 Final line search alpha, max atom move = 0.5 4.42829e-08 Iterations, force evaluations = 487 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2547 | 7.2547 | 7.2547 | 0.0 | 97.66 Neigh | 0.0081801 | 0.0081801 | 0.0081801 | 0.0 | 0.11 Comm | 0.04389 | 0.04389 | 0.04389 | 0.0 | 0.59 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.01 Other | | 0.1211 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146404 ave 146404 max 146404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146404 Ave neighs/atom = 1262.1 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 : 1618736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618736 -3.0376919 -3.0376919 3.3093862 -0.84847422 0.042143856 10.734489 -3.0376919 0 1618800 -3.0377364 -3.0377364 0.31901007 0.2216888 0.41749705 0.31784435 -3.0377364 0 1618900 -3.037737 -3.037737 0.030228728 0.07050588 0.01129804 0.0088822649 -3.037737 0 1619000 -3.0377372 -3.0377372 0.020247745 0.082556911 -0.028297868 0.0064841919 -3.0377372 0 1619100 -3.0377373 -3.0377373 -0.04377259 -0.09807523 -0.072071725 0.038829185 -3.0377373 0 1619200 -3.0377374 -3.0377374 -0.015301212 -0.02106717 -0.02306879 -0.0017676752 -3.0377374 0 1619300 -3.0377374 -3.0377374 -0.00032310935 -0.00093175864 -0.00044086093 0.00040329153 -3.0377374 0 1619400 -3.0377374 -3.0377374 -7.0054734e-05 -5.8939015e-05 6.4339003e-05 -0.00021556419 -3.0377374 0 1619442 -3.0377374 -3.0377374 2.6657365e-08 -1.2180765e-06 2.0746625e-06 -7.7661394e-07 -3.0377374 0 Loop time of 10.7841 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 = -3.03769189428 -3.03773737073 -3.03773737073 Force two-norm initial, final = 0.0152621 7.56711e-08 Force max component initial, final = 0.0147574 1.78814e-08 Final line search alpha, max atom move = 0.5 8.94068e-09 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 | 97.69 Neigh | 0.0082397 | 0.0082397 | 0.0082397 | 0.0 | 0.08 Comm | 0.063137 | 0.063137 | 0.063137 | 0.0 | 0.59 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.01 Other | | 0.1771 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146308 ave 146308 max 146308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146308 Ave neighs/atom = 1261.28 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 : 1619442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619442 -3.037155 -3.037155 2.3438062 -0.65017334 0.0344029 7.6471891 -3.037155 0 1619500 -3.0371779 -3.0371779 -0.35843521 -0.7633132 -0.62613024 0.3141378 -3.0371779 0 1619600 -3.0371789 -3.0371789 -0.021242428 0.011453707 -0.067157395 -0.0080235957 -3.0371789 0 1619700 -3.037179 -3.037179 -0.01858744 0.0076843261 -0.0093013451 -0.054145301 -3.037179 0 1619800 -3.037179 -3.037179 -0.00023795756 -0.0030167665 0.0023030396 -1.4576197e-07 -3.037179 0 1619810 -3.037179 -3.037179 -1.4429925e-06 0.00052385764 0.00037530963 -0.00090349624 -3.037179 0 Loop time of 5.62312 on 1 procs for 368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.03715503802 -3.03717898326 -3.03717898326 Force two-norm initial, final = 0.010884 1.96163e-06 Force max component initial, final = 0.0105158 1.24242e-06 Final line search alpha, max atom move = 1 1.24242e-06 Iterations, force evaluations = 368 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.494 | 5.494 | 5.494 | 0.0 | 97.70 Neigh | 0.0040369 | 0.0040369 | 0.0040369 | 0.0 | 0.07 Comm | 0.033075 | 0.033075 | 0.033075 | 0.0 | 0.59 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.01 Other | | 0.09153 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146317 ave 146317 max 146317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146317 Ave neighs/atom = 1261.35 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619810 -3.0368251 -3.0368251 1.4389671 -0.40981416 0.024381535 4.702334 -3.0368251 0 1619900 -3.0368349 -3.0368349 -0.12722422 -0.0072594993 -0.025650052 -0.34876309 -3.0368349 0 1620000 -3.0368349 -3.0368349 -0.0060693484 -0.00077576663 -0.010865678 -0.0065666008 -3.0368349 0 1620100 -3.0368349 -3.0368349 -0.00020851192 -0.00026261461 -0.00031984262 -4.3078537e-05 -3.0368349 0 1620165 -3.0368349 -3.0368349 -1.7595065e-07 -9.9880354e-07 6.8823125e-08 4.0212846e-07 -3.0368349 0 Loop time of 5.41158 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 = -3.03682514885 -3.03683492792 -3.03683492792 Force two-norm initial, final = 0.00670596 9.35596e-08 Force max component initial, final = 0.00646749 2.35163e-08 Final line search alpha, max atom move = 0.5 1.17581e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2907 | 5.2907 | 5.2907 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031611 | 0.031611 | 0.031611 | 0.0 | 0.58 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Other | | 0.08879 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146293 ave 146293 max 146293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146293 Ave neighs/atom = 1261.15 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 : 1620165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620165 -3.0366973 -3.0366973 0.55949394 -0.15253576 0.0096586955 1.8213589 -3.0366973 0 1620200 -3.0366993 -3.0366993 -0.046653642 -0.047854563 0.092757833 -0.1848642 -3.0366993 0 1620300 -3.0366996 -3.0366996 0.0016575506 -0.0055387295 -0.035762412 0.046273794 -3.0366996 0 1620400 -3.0366996 -3.0366996 0.02192327 0.043680947 0.044803026 -0.022714163 -3.0366996 0 1620500 -3.0366997 -3.0366997 -0.05410292 -0.066054925 -0.057622012 -0.038631823 -3.0366997 0 1620600 -3.0366997 -3.0366997 -8.2504995e-05 0.00045206212 0.0013191528 -0.0020187299 -3.0366997 0 1620700 -3.0366997 -3.0366997 -9.0211833e-06 -1.2622158e-05 -7.2586686e-06 -7.1827232e-06 -3.0366997 0 1620800 -3.0366997 -3.0366997 3.5499824e-07 -1.6826942e-06 -2.9944521e-09 2.7506833e-06 -3.0366997 0 1620900 -3.0366997 -3.0366997 -7.7984113e-11 -5.0087282e-09 -3.5646262e-09 8.3394021e-09 -3.0366997 0 1620928 -3.0366997 -3.0366997 4.6360138e-10 3.8258621e-11 3.5005957e-10 1.002486e-09 -3.0366997 0 Loop time of 11.6418 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0366973065 -3.03669965461 -3.03669965461 Force two-norm initial, final = 0.0026436 1.77023e-12 Force max component initial, final = 0.00250535 1.37896e-12 Final line search alpha, max atom move = 1 1.37896e-12 Iterations, force evaluations = 763 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.382 | 11.382 | 11.382 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067873 | 0.067873 | 0.067873 | 0.0 | 0.58 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.01 Other | | 0.1904 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146238 ave 146238 max 146238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146238 Ave neighs/atom = 1260.67 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 : 1620928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620928 -3.0367695 -3.0367695 -0.28763841 0.09042911 -0.013466941 -0.93987739 -3.0367695 0 1621000 -3.0367708 -3.0367708 0.062309368 0.17608876 0.084781335 -0.073941992 -3.0367708 0 1621100 -3.0367708 -3.0367708 -0.025737867 -0.077214006 0.043270479 -0.043270074 -3.0367708 0 1621200 -3.0367709 -3.0367709 0.021590068 -0.0082498579 0.01020511 0.062814952 -3.0367709 0 1621300 -3.0367709 -3.0367709 0.00091319669 0.00065023081 0.0014515762 0.00063778308 -3.0367709 0 1621400 -3.0367709 -3.0367709 4.5478106e-06 4.3054655e-07 -1.0326367e-05 2.3539252e-05 -3.0367709 0 1621500 -3.0367709 -3.0367709 -2.881113e-06 -8.6474286e-06 -7.1043566e-06 7.1084461e-06 -3.0367709 0 1621600 -3.0367709 -3.0367709 -7.116864e-08 -1.6593968e-07 -8.0669748e-08 3.3103504e-08 -3.0367709 0 1621634 -3.0367709 -3.0367709 3.3858327e-10 -4.2530737e-09 5.7062321e-09 -4.3740855e-10 -3.0367709 0 Loop time of 10.7601 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 = -3.03676950511 -3.03677085558 -3.03677085558 Force two-norm initial, final = 0.00143356 8.42484e-11 Force max component initial, final = 0.0012929 2.00109e-11 Final line search alpha, max atom move = 0.5 1.00054e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.52 | 10.52 | 10.52 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062675 | 0.062675 | 0.062675 | 0.0 | 0.58 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.01 Other | | 0.1769 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146189 ave 146189 max 146189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146189 Ave neighs/atom = 1260.25 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 : 1621634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621634 -3.0370432 -3.0370432 -1.1140348 0.32310936 -0.032831544 -3.6323823 -3.0370432 0 1621700 -3.0370496 -3.0370496 -0.063782458 -0.049002204 -0.21691431 0.074569135 -3.0370496 0 1621800 -3.0370497 -3.0370497 -0.046453929 -0.029553435 -0.026355069 -0.083453282 -3.0370497 0 1621900 -3.0370497 -3.0370497 -0.0010092288 -0.0024754026 -0.0009864846 0.00043420092 -3.0370497 0 1622000 -3.0370497 -3.0370497 0.001660572 0.00073222594 0.00053863987 0.0037108502 -3.0370497 0 1622100 -3.0370497 -3.0370497 0.0011754607 0.0013322865 0.00082411282 0.0013699827 -3.0370497 0 1622169 -3.0370497 -3.0370497 0.0012014463 0.0014731743 0.002036236 9.4928643e-05 -3.0370497 0 Loop time of 8.14718 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 = -3.03704316502 -3.03704970784 -3.03704970784 Force two-norm initial, final = 0.00518849 3.48063e-06 Force max component initial, final = 0.00499659 2.80074e-06 Final line search alpha, max atom move = 1 2.80074e-06 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.965 | 7.965 | 7.965 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047539 | 0.047539 | 0.047539 | 0.0 | 0.58 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.01 Other | | 0.1339 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146240 ave 146240 max 146240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146240 Ave neighs/atom = 1260.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622169 -3.0375228 -3.0375228 -1.9227241 0.54692942 -0.037348988 -6.2777527 -3.0375228 0 1622200 -3.0375383 -3.0375383 0.27210843 0.45005639 0.42361088 -0.057341977 -3.0375383 0 1622300 -3.0375403 -3.0375403 0.14779655 0.10531865 0.025585734 0.31248528 -3.0375403 0 1622400 -3.0375407 -3.0375407 -0.040459706 -0.080650022 -0.06941757 0.028688475 -3.0375407 0 1622500 -3.0375407 -3.0375407 -0.029134007 -0.0082005658 -0.016851622 -0.062349833 -3.0375407 0 1622600 -3.0375407 -3.0375407 -0.043707574 -0.057877992 -0.044159862 -0.029084867 -3.0375407 0 1622700 -3.0375407 -3.0375407 -0.010994926 -0.0087245886 -0.011959761 -0.01230043 -3.0375407 0 1622800 -3.0375407 -3.0375407 -0.0030047909 -0.0027836252 -0.0021212865 -0.004109461 -3.0375407 0 1622900 -3.0375407 -3.0375407 6.0473005e-05 0.00013800304 -1.5665119e-05 5.9081094e-05 -3.0375407 0 1623000 -3.0375407 -3.0375407 -0.00010402387 -4.1407852e-05 -0.00015517527 -0.0001154885 -3.0375407 0 1623100 -3.0375407 -3.0375407 7.0235379e-07 -1.4114953e-07 1.5358539e-06 7.12357e-07 -3.0375407 0 1623200 -3.0375407 -3.0375407 1.0366912e-09 -1.6763358e-08 8.4966861e-09 1.1376745e-08 -3.0375407 0 1623224 -3.0375407 -3.0375407 -1.2745249e-10 3.9333412e-10 -9.2454219e-10 1.4885061e-10 -3.0375407 0 Loop time of 16.0752 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 = -3.03752280549 -3.03754071716 -3.03754071716 Force two-norm initial, final = 0.00893701 5.78424e-12 Force max component initial, final = 0.00863466 1.27146e-12 Final line search alpha, max atom move = 0.5 6.35731e-13 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.711 | 15.711 | 15.711 | 0.0 | 97.74 Neigh | 0.0041273 | 0.0041273 | 0.0041273 | 0.0 | 0.03 Comm | 0.09418 | 0.09418 | 0.09418 | 0.0 | 0.59 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.01 Other | | 0.2643 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146264 ave 146264 max 146264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146264 Ave neighs/atom = 1260.9 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623224 -3.0382162 -3.0382162 -2.7426114 0.71212355 -0.053895353 -8.8860625 -3.0382162 0 1623300 -3.0382516 -3.0382516 -0.11796227 -0.32024938 -0.019084531 -0.014552895 -3.0382516 0 1623400 -3.0382517 -3.0382517 -0.0044442569 -0.0055537084 -0.013041773 0.0052627106 -3.0382517 0 1623500 -3.0382517 -3.0382517 -0.00031632469 -9.7374748e-07 -0.00084610025 -0.00010190007 -3.0382517 0 1623579 -3.0382517 -3.0382517 -1.3881449e-07 7.6659577e-06 1.0641048e-05 -1.8723449e-05 -3.0382517 0 Loop time of 5.4198 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 = -3.03821617379 -3.03825174204 -3.03825174204 Force two-norm initial, final = 0.0126338 8.38916e-08 Force max component initial, final = 0.0122202 2.57485e-08 Final line search alpha, max atom move = 0.5 1.28743e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2945 | 5.2945 | 5.2945 | 0.0 | 97.69 Neigh | 0.004149 | 0.004149 | 0.004149 | 0.0 | 0.08 Comm | 0.031855 | 0.031855 | 0.031855 | 0.0 | 0.59 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.01 Other | | 0.08879 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146572 ave 146572 max 146572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146572 Ave neighs/atom = 1263.55 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623579 -3.0391342 -3.0391342 -3.567679 0.83329338 -0.070790664 -11.46554 -3.0391342 0 1623600 -3.0391877 -3.0391877 -1.1145469 -2.3077779 -1.0867533 0.050890575 -3.0391877 0 1623700 -3.0391936 -3.0391936 -0.25987869 -0.32658979 0.0050666904 -0.45811297 -3.0391936 0 1623800 -3.0391939 -3.0391939 0.027838311 0.0084364655 0.1522404 -0.077161929 -3.0391939 0 1623900 -3.039194 -3.039194 0.058269985 0.054341298 0.047302918 0.073165739 -3.039194 0 1624000 -3.039194 -3.039194 -0.0070627671 -0.0097539553 -0.012678473 0.0012441272 -3.039194 0 1624100 -3.039194 -3.039194 -0.00072091505 -0.00040853297 -0.00011591846 -0.0016382937 -3.039194 0 1624200 -3.039194 -3.039194 0.00011652621 0.0001644367 0.00017668956 8.4523497e-06 -3.039194 0 1624283 -3.039194 -3.039194 8.7933345e-07 -8.9459988e-07 -3.7304923e-07 3.9056495e-06 -3.039194 0 Loop time of 10.8725 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 = -3.03913421968 -3.03919397348 -3.03919397348 Force two-norm initial, final = 0.0162885 8.39336e-09 Force max component initial, final = 0.0157638 5.36979e-09 Final line search alpha, max atom move = 0.5 2.6849e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.626 | 10.626 | 10.626 | 0.0 | 97.74 Neigh | 0.0041518 | 0.0041518 | 0.0041518 | 0.0 | 0.04 Comm | 0.063745 | 0.063745 | 0.063745 | 0.0 | 0.59 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.01 Other | | 0.1774 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146676 ave 146676 max 146676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146676 Ave neighs/atom = 1264.45 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624283 -3.0402899 -3.0402899 -4.393082 0.87492108 -0.051016521 -14.003151 -3.0402899 0 1624300 -3.0403695 -3.0403695 -1.3693553 -0.88529466 -0.91376854 -2.3090026 -3.0403695 0 1624400 -3.0403791 -3.0403791 -0.13026342 0.15288968 -0.20189261 -0.34178732 -3.0403791 0 1624500 -3.0403804 -3.0403804 0.06666778 0.11305333 0.064718067 0.022231943 -3.0403804 0 1624600 -3.0403805 -3.0403805 -0.055255381 -0.010933002 -0.091442816 -0.063390324 -3.0403805 0 1624700 -3.0403805 -3.0403805 0.0024992334 0.0019101226 -0.010843429 0.016431007 -3.0403805 0 1624800 -3.0403805 -3.0403805 0.0057210384 -0.0039020955 0.012095753 0.0089694577 -3.0403805 0 1624900 -3.0403805 -3.0403805 0.00060040288 0.00088229231 0.00043743976 0.00048147656 -3.0403805 0 1624990 -3.0403805 -3.0403805 -6.2531805e-08 2.3367117e-07 -1.7030536e-07 -2.5096122e-07 -3.0403805 0 Loop time of 10.8163 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 = -3.04028994644 -3.04038052841 -3.04038052841 Force two-norm initial, final = 0.01988 1.54918e-08 Force max component initial, final = 0.0192468 3.02688e-09 Final line search alpha, max atom move = 0.5 1.51344e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.571 | 10.571 | 10.571 | 0.0 | 97.73 Neigh | 0.0041182 | 0.0041182 | 0.0041182 | 0.0 | 0.04 Comm | 0.063327 | 0.063327 | 0.063327 | 0.0 | 0.59 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.01 Other | | 0.1769 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146750 ave 146750 max 146750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146750 Ave neighs/atom = 1265.09 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624990 -3.0416967 -3.0416967 -5.2180518 0.86292018 -0.032397967 -16.484678 -3.0416967 0 1625000 -3.0417998 -3.0417998 0.55228662 0.57280039 1.0383013 0.045758124 -3.0417998 0 1625100 -3.0418243 -3.0418243 0.054891079 0.78060279 -0.03272832 -0.58320123 -3.0418243 0 1625200 -3.0418247 -3.0418247 -0.044440996 -0.055598154 -0.025946407 -0.051778429 -3.0418247 0 1625300 -3.0418247 -3.0418247 0.0095822014 0.018830868 -0.034366278 0.044282014 -3.0418247 0 1625400 -3.0418247 -3.0418247 -0.0048508793 -0.010439955 -0.0065548872 0.0024422046 -3.0418247 0 1625500 -3.0418247 -3.0418247 -0.00036603287 -0.0048963942 0.0013971696 0.002401126 -3.0418247 0 1625600 -3.0418247 -3.0418247 -2.607976e-05 0.00085310794 -0.0010917022 0.00016035496 -3.0418247 0 1625700 -3.0418247 -3.0418247 9.734973e-06 5.7051001e-06 3.0901151e-05 -7.401332e-06 -3.0418247 0 1625706 -3.0418247 -3.0418247 6.8845317e-05 2.3005049e-05 3.4226233e-05 0.00014930467 -3.0418247 0 Loop time of 10.9262 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 = -3.04169665646 -3.04182472681 -3.04182472681 Force two-norm initial, final = 0.0233922 2.57134e-07 Force max component initial, final = 0.022649 2.05137e-07 Final line search alpha, max atom move = 0.5 1.02568e-07 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.674 | 10.674 | 10.674 | 0.0 | 97.69 Neigh | 0.008009 | 0.008009 | 0.008009 | 0.0 | 0.07 Comm | 0.064197 | 0.064197 | 0.064197 | 0.0 | 0.59 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.01 Other | | 0.179 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146606 ave 146606 max 146606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146606 Ave neighs/atom = 1263.84 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 : 1625706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625706 -3.0433664 -3.0433664 -6.0427557 0.71684798 0.021621589 -18.866737 -3.0433664 0 1625800 -3.0435329 -3.0435329 -0.13594977 -0.51755857 -0.76592993 0.87563919 -3.0435329 0 1625900 -3.0435366 -3.0435366 -0.37275278 -0.64321569 0.042602151 -0.51764481 -3.0435366 0 1626000 -3.0435375 -3.0435375 0.088279026 0.027390847 0.15685037 0.080595867 -3.0435375 0 1626100 -3.0435377 -3.0435377 -0.0063239463 -0.063716099 -0.021087844 0.065832104 -3.0435377 0 1626200 -3.0435377 -3.0435377 -0.017709106 -0.019242389 -0.016065524 -0.017819404 -3.0435377 0 1626300 -3.0435377 -3.0435377 -0.00018546103 0.003263528 0.0010811064 -0.0049010175 -3.0435377 0 1626400 -3.0435377 -3.0435377 0.0011380193 0.0014202978 0.001141087 0.000852673 -3.0435377 0 1626500 -3.0435377 -3.0435377 -2.5973282e-06 -7.5895566e-07 -6.103006e-06 -9.3002288e-07 -3.0435377 0 1626507 -3.0435377 -3.0435377 -2.4823975e-06 -1.1754328e-05 6.9571638e-06 -2.6500285e-06 -3.0435377 0 Loop time of 12.2574 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04336637976 -3.0435377254 -3.0435377254 Force two-norm initial, final = 0.0267604 2.34425e-08 Force max component initial, final = 0.0259103 1.61334e-08 Final line search alpha, max atom move = 0.5 8.06668e-09 Iterations, force evaluations = 801 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.972 | 11.972 | 11.972 | 0.0 | 97.67 Neigh | 0.012106 | 0.012106 | 0.012106 | 0.0 | 0.10 Comm | 0.072122 | 0.072122 | 0.072122 | 0.0 | 0.59 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.01 Other | | 0.2002 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146619 ave 146619 max 146619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146619 Ave neighs/atom = 1263.96 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 : 1626507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626507 -3.0453043 -3.0453043 -6.8672368 0.3836416 0.1117369 -21.097089 -3.0453043 0 1626600 -3.0455218 -3.0455218 -0.29107998 -0.84260007 -0.56617623 0.53553636 -3.0455218 0 1626700 -3.0455228 -3.0455228 -0.0059948664 -0.050785498 -0.037701657 0.070502556 -3.0455228 0 1626800 -3.0455229 -3.0455229 0.0010637478 -0.026734462 -0.0072300692 0.037155774 -3.0455229 0 1626900 -3.0455229 -3.0455229 -0.0015160885 -0.0016762855 -0.002069804 -0.0008021759 -3.0455229 0 1627000 -3.0455229 -3.0455229 0.00019101324 -9.8650765e-05 0.00014887879 0.00052281169 -3.0455229 0 1627064 -3.0455229 -3.0455229 -2.5710007e-05 -6.1064004e-05 -3.1538866e-05 1.5472848e-05 -3.0455229 0 Loop time of 8.50098 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04530433571 -3.04552287977 -3.04552287977 Force two-norm initial, final = 0.0299123 1.38301e-07 Force max component initial, final = 0.0289586 8.37644e-08 Final line search alpha, max atom move = 1 8.37644e-08 Iterations, force evaluations = 557 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2991 | 8.2991 | 8.2991 | 0.0 | 97.63 Neigh | 0.012163 | 0.012163 | 0.012163 | 0.0 | 0.14 Comm | 0.050285 | 0.050285 | 0.050285 | 0.0 | 0.59 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.01 Other | | 0.1387 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146851 ave 146851 max 146851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146851 Ave neighs/atom = 1265.96 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 : 1627064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627064 -3.0475005 -3.0475005 -7.5891275 -0.097015183 0.28286396 -22.953231 -3.0475005 0 1627100 -3.0477511 -3.0477511 0.2494912 1.8072258 -3.167602 2.1088498 -3.0477511 0 1627200 -3.0477649 -3.0477649 -0.12780095 0.032465376 -0.25211565 -0.16375258 -3.0477649 0 1627300 -3.0477651 -3.0477651 0.11066251 0.068964408 0.17134783 0.091675295 -3.0477651 0 1627400 -3.0477651 -3.0477651 -0.036124761 -0.045902042 -0.035340856 -0.027131384 -3.0477651 0 1627500 -3.0477652 -3.0477652 -0.023906174 -0.036225179 -0.041090913 0.0055975692 -3.0477652 0 1627600 -3.0477652 -3.0477652 -4.5108892e-05 6.5832536e-05 -9.0038589e-05 -0.00011112062 -3.0477652 0 1627609 -3.0477652 -3.0477652 8.0688615e-05 0.00022843514 -6.0161226e-05 7.3791929e-05 -3.0477652 0 Loop time of 8.35756 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 = -3.04750051198 -3.04776515252 -3.04776515252 Force two-norm initial, final = 0.0325499 3.4122e-07 Force max component initial, final = 0.0314886 3.13158e-07 Final line search alpha, max atom move = 1 3.13158e-07 Iterations, force evaluations = 545 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.157 | 8.157 | 8.157 | 0.0 | 97.60 Neigh | 0.014257 | 0.014257 | 0.014257 | 0.0 | 0.17 Comm | 0.049237 | 0.049237 | 0.049237 | 0.0 | 0.59 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.01 Other | | 0.1364 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147034 ave 147034 max 147034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147034 Ave neighs/atom = 1267.53 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627609 -3.0499151 -3.0499151 -8.1201291 -0.78448904 0.57983038 -24.155729 -3.0499151 0 1627700 -3.0502149 -3.0502149 -1.1157053 -1.3877279 -1.5550352 -0.40435283 -3.0502149 0 1627800 -3.0502154 -3.0502154 -0.068334145 -0.11820455 -0.075153128 -0.011644758 -3.0502154 0 1627900 -3.0502155 -3.0502155 -0.035328732 -0.024188578 -0.051703989 -0.030093628 -3.0502155 0 1628000 -3.0502155 -3.0502155 -0.0027760562 -0.0078376819 -0.0030712851 0.0025807983 -3.0502155 0 1628100 -3.0502155 -3.0502155 -1.7119687e-05 -0.00020291216 0.00020677429 -5.5221189e-05 -3.0502155 0 1628200 -3.0502155 -3.0502155 4.6277315e-06 7.9414978e-06 1.4090844e-05 -8.1491474e-06 -3.0502155 0 1628300 -3.0502155 -3.0502155 -1.7321961e-07 -5.1218491e-08 -1.6492343e-07 -3.035169e-07 -3.0502155 0 1628400 -3.0502155 -3.0502155 -2.4457754e-10 1.9069616e-09 1.019287e-08 -1.2833564e-08 -3.0502155 0 1628500 -3.0502155 -3.0502155 8.0174647e-12 -1.4908228e-09 -8.6681849e-10 2.3816936e-09 -3.0502155 0 1628532 -3.0502155 -3.0502155 7.5884767e-12 -6.9224159e-12 -2.8937731e-11 5.8625577e-11 -3.0502155 0 Loop time of 14.1403 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04991511261 -3.05021547888 -3.05021547888 Force two-norm initial, final = 0.0342945 1.07495e-13 Force max component initial, final = 0.0331181 8.03821e-14 Final line search alpha, max atom move = 0.5 4.0191e-14 Iterations, force evaluations = 923 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.813 | 13.813 | 13.813 | 0.0 | 97.69 Neigh | 0.012079 | 0.012079 | 0.012079 | 0.0 | 0.09 Comm | 0.082815 | 0.082815 | 0.082815 | 0.0 | 0.59 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.01 Other | | 0.2311 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 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 : 1628532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628532 -3.0524563 -3.0524563 -8.3552373 -1.7271193 1.0483795 -24.386972 -3.0524563 0 1628600 -3.0527606 -3.0527606 -0.015483036 -0.56467919 0.28885509 0.22937499 -3.0527606 0 1628700 -3.0527678 -3.0527678 0.060337754 0.39803612 0.0069299591 -0.22395281 -3.0527678 0 1628800 -3.0527686 -3.0527686 -0.0080940215 -0.23790555 0.19459573 0.019027752 -3.0527686 0 1628900 -3.0527688 -3.0527688 0.050562509 0.07970191 0.024223912 0.047761704 -3.0527688 0 1629000 -3.0527688 -3.0527688 -0.013487906 -0.0322344 -0.0073515021 -0.00087781518 -3.0527688 0 1629100 -3.0527688 -3.0527688 -0.00028600865 -0.0012438357 0.001147345 -0.00076153524 -3.0527688 0 1629200 -3.0527688 -3.0527688 7.3207702e-05 -1.7582908e-05 0.0001009935 0.00013621251 -3.0527688 0 1629234 -3.0527688 -3.0527688 -5.8583207e-06 -9.3817019e-06 -3.2438609e-06 -4.9493993e-06 -3.0527688 0 Loop time of 10.7915 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 = -3.05245630952 -3.05276883674 -3.05276883674 Force two-norm initial, final = 0.0347228 2.83952e-08 Force max component initial, final = 0.033414 1.2845e-08 Final line search alpha, max atom move = 1 1.2845e-08 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.531 | 10.531 | 10.531 | 0.0 | 97.58 Neigh | 0.020051 | 0.020051 | 0.020051 | 0.0 | 0.19 Comm | 0.063835 | 0.063835 | 0.063835 | 0.0 | 0.59 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.01 Other | | 0.176 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147174 ave 147174 max 147174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147174 Ave neighs/atom = 1268.74 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 : 1629234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629234 -3.0549593 -3.0549593 -8.0613395 -2.8858513 1.7623027 -23.06047 -3.0549593 0 1629300 -3.0552232 -3.0552232 -0.21918458 1.0189075 -0.97581728 -0.70064393 -3.0552232 0 1629400 -3.0552408 -3.0552408 0.3971176 0.17139858 0.72645711 0.29349712 -3.0552408 0 1629500 -3.0552434 -3.0552434 -0.044026034 0.11090975 -0.18986089 -0.053126958 -3.0552434 0 1629600 -3.0552441 -3.0552441 0.12698362 0.15155918 0.13067578 0.098715896 -3.0552441 0 1629700 -3.0552441 -3.0552441 0.00053604885 -0.0015999893 -0.0009147639 0.0041228997 -3.0552441 0 1629800 -3.0552441 -3.0552441 -0.00017334082 -0.00030243045 -0.00023715653 1.9564515e-05 -3.0552441 0 1629895 -3.0552441 -3.0552441 -1.6315401e-08 -2.2690345e-07 -4.6277908e-07 6.4073632e-07 -3.0552441 0 Loop time of 10.1827 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 = -3.05495925764 -3.05524414088 -3.05524414088 Force two-norm initial, final = 0.0330783 1.51112e-09 Force max component initial, final = 0.0315769 8.77464e-10 Final line search alpha, max atom move = 1 8.77464e-10 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9361 | 9.9361 | 9.9361 | 0.0 | 97.58 Neigh | 0.020474 | 0.020474 | 0.020474 | 0.0 | 0.20 Comm | 0.06025 | 0.06025 | 0.06025 | 0.0 | 0.59 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.01 Other | | 0.1651 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 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 : 1629895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629895 -3.0571749 -3.0571749 -7.0457874 -4.172406 2.766487 -19.731443 -3.0571749 0 1629900 -3.0573141 -3.0573141 4.4062742 11.094676 5.9208947 -3.7967481 -3.0573141 0 1630000 -3.0573797 -3.0573797 0.62199557 0.89785676 0.019581513 0.94854843 -3.0573797 0 1630100 -3.0573866 -3.0573866 -0.016785104 0.021314 0.22561147 -0.29728078 -3.0573866 0 1630200 -3.0573872 -3.0573872 -0.061322249 -0.13362869 -0.064171821 0.013833763 -3.0573872 0 1630300 -3.0573874 -3.0573874 0.12484131 0.15196192 -0.021045808 0.24360783 -3.0573874 0 1630400 -3.0573874 -3.0573874 -0.018133335 -0.023639638 0.0014974746 -0.03225784 -3.0573874 0 1630500 -3.0573874 -3.0573874 -8.9718039e-05 1.2148895e-05 -0.00010110478 -0.00018019823 -3.0573874 0 1630600 -3.0573874 -3.0573874 1.4981173e-08 -1.0190522e-08 1.43428e-07 -8.8293958e-08 -3.0573874 0 1630700 -3.0573874 -3.0573874 1.9767351e-06 6.2593115e-06 2.4366413e-06 -2.7657475e-06 -3.0573874 0 1630800 -3.0573874 -3.0573874 1.6521981e-07 9.3025794e-07 1.6745116e-07 -6.0204967e-07 -3.0573874 0 1630900 -3.0573874 -3.0573874 2.5533979e-08 1.0691163e-08 1.3441607e-07 -6.8505299e-08 -3.0573874 0 1630952 -3.0573874 -3.0573874 1.5576759e-08 1.5311016e-08 1.5513822e-08 1.5905438e-08 -3.0573874 0 Loop time of 16.262 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 = energy tolerance Energy initial, next-to-last, final = -3.05717487626 -3.05738741403 -3.05738741403 Force two-norm initial, final = 0.0288771 4.08273e-11 Force max component initial, final = 0.027003 2.17696e-11 Final line search alpha, max atom move = 1 2.17696e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.883 | 15.883 | 15.883 | 0.0 | 97.67 Neigh | 0.018285 | 0.018285 | 0.018285 | 0.0 | 0.11 Comm | 0.094912 | 0.094912 | 0.094912 | 0.0 | 0.58 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.01 Other | | 0.2648 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147390 ave 147390 max 147390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147390 Ave neighs/atom = 1270.6 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 : 1630952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630952 -3.0588129 -3.0588129 -5.1462781 -5.2498953 3.9819638 -14.170903 -3.0588129 0 1631000 -3.0589252 -3.0589252 0.09190519 0.084821187 0.085113546 0.10578084 -3.0589252 0 1631100 -3.0589285 -3.0589285 -0.00099106038 0.020119818 0.032437353 -0.055530352 -3.0589285 0 1631200 -3.0589286 -3.0589286 0.0049590253 0.0051094954 0.0099570737 -0.00018949304 -3.0589286 0 1631263 -3.0589286 -3.0589286 -4.0096775e-05 -0.0015366215 0.00078054048 0.00063579065 -3.0589286 0 Loop time of 4.78822 on 1 procs for 311 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05881288925 -3.05892864699 -3.05892864699 Force two-norm initial, final = 0.0221195 2.54402e-06 Force max component initial, final = 0.0193842 2.10146e-06 Final line search alpha, max atom move = 1 2.10146e-06 Iterations, force evaluations = 311 619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6699 | 4.6699 | 4.6699 | 0.0 | 97.53 Neigh | 0.012055 | 0.012055 | 0.012055 | 0.0 | 0.25 Comm | 0.028329 | 0.028329 | 0.028329 | 0.0 | 0.59 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Other | | 0.07755 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 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 : 1631263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631263 -3.0596556 -3.0596556 -2.6305983 -5.983006 5.2155971 -7.1243861 -3.0596556 0 1631300 -3.059692 -3.059692 -0.045561246 0.15317839 0.31893638 -0.60879851 -3.059692 0 1631400 -3.0596934 -3.0596934 0.10940156 -0.11823866 0.0038674127 0.44257592 -3.0596934 0 1631500 -3.0596937 -3.0596937 0.034966406 0.041308616 0.060621556 0.0029690442 -3.0596937 0 1631600 -3.0596937 -3.0596937 0.010106302 0.01989779 0.0020462505 0.0083748652 -3.0596937 0 1631700 -3.0596937 -3.0596937 -0.011256965 -0.015626505 -0.011547333 -0.0065970561 -3.0596937 0 1631800 -3.0596937 -3.0596937 0.0066286798 0.010489346 0.0070226723 0.0023740215 -3.0596937 0 1631900 -3.0596937 -3.0596937 -0.00074112005 -0.00043197576 -0.0016012158 -0.00019016862 -3.0596937 0 1631963 -3.0596937 -3.0596937 8.8977142e-05 0.00010778545 -9.0469905e-05 0.00024961588 -3.0596937 0 Loop time of 10.7528 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 = -3.05965561195 -3.05969373183 -3.05969373183 Force two-norm initial, final = 0.0149427 4.03745e-07 Force max component initial, final = 0.00974222 3.41355e-07 Final line search alpha, max atom move = 1 3.41355e-07 Iterations, force evaluations = 700 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.506 | 10.506 | 10.506 | 0.0 | 97.70 Neigh | 0.0080092 | 0.0080092 | 0.0080092 | 0.0 | 0.07 Comm | 0.062785 | 0.062785 | 0.062785 | 0.0 | 0.58 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.01 Other | | 0.1756 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147162 ave 147162 max 147162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147162 Ave neighs/atom = 1268.64 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 : 1631963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631963 -3.0596835 -3.0596835 0.04178789 -6.1035673 6.1276007 0.10133029 -3.0596835 0 1632000 -3.0596925 -3.0596925 -0.4618716 -0.51770148 -0.74477385 -0.12313946 -3.0596925 0 1632100 -3.059693 -3.059693 0.19647196 -0.020227749 0.13185538 0.47778825 -3.059693 0 1632200 -3.0596931 -3.0596931 0.0094844698 0.01225586 0.028958012 -0.012760463 -3.0596931 0 1632300 -3.0596932 -3.0596932 -0.00036513176 -0.00026516323 -0.00045790484 -0.00037232722 -3.0596932 0 1632400 -3.0596932 -3.0596932 0.00025321594 -0.00012782665 0.00040875241 0.00047872206 -3.0596932 0 1632500 -3.0596932 -3.0596932 -3.1941169e-05 -7.38167e-05 -1.9780054e-05 -2.226753e-06 -3.0596932 0 1632600 -3.0596932 -3.0596932 -9.1061301e-06 -8.1411143e-06 2.193108e-06 -2.1370384e-05 -3.0596932 0 1632700 -3.0596932 -3.0596932 7.5474427e-07 4.5557342e-07 1.3152427e-06 4.9341672e-07 -3.0596932 0 1632800 -3.0596932 -3.0596932 7.7099911e-09 1.3656202e-09 1.1677654e-08 1.0086699e-08 -3.0596932 0 1632900 -3.0596932 -3.0596932 -1.7960763e-10 -4.6588504e-10 -1.7847716e-10 1.0553932e-10 -3.0596932 0 1632955 -3.0596932 -3.0596932 -1.8903699e-12 -1.0918667e-13 2.3962407e-12 -7.9581636e-12 -3.0596932 0 Loop time of 15.2207 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.0596834712 -3.05969315184 -3.05969315184 Force two-norm initial, final = 0.0119246 4.15326e-14 Force max component initial, final = 0.00837786 1.14455e-14 Final line search alpha, max atom move = 0.5 5.72276e-15 Iterations, force evaluations = 992 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.884 | 14.884 | 14.884 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087959 | 0.087959 | 0.087959 | 0.0 | 0.58 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.01 Other | | 0.2477 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 1632955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632955 -3.0590873 -3.0590873 2.1998459 -5.700504 6.4731099 5.8269318 -3.0590873 0 1633000 -3.0591078 -3.0591078 -0.071834326 0.47479528 -0.15031541 -0.53998284 -3.0591078 0 1633100 -3.0591085 -3.0591085 -0.10790311 -0.069699293 -0.21749273 -0.036517298 -3.0591085 0 1633200 -3.0591085 -3.0591085 0.055316408 -0.0019640068 0.078249006 0.089664226 -3.0591085 0 1633300 -3.0591085 -3.0591085 0.0030950006 0.0013136391 0.012797838 -0.0048264752 -3.0591085 0 1633400 -3.0591085 -3.0591085 3.596436e-05 9.5290114e-05 -6.3700275e-05 7.6303241e-05 -3.0591085 0 1633422 -3.0591085 -3.0591085 -2.7298149e-05 4.530918e-05 -6.8972997e-05 -5.823063e-05 -3.0591085 0 Loop time of 7.15004 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05908729338 -3.05910852746 -3.05910852746 Force two-norm initial, final = 0.014452 2.10899e-07 Force max component initial, final = 0.00885025 9.42922e-08 Final line search alpha, max atom move = 0.5 4.71461e-08 Iterations, force evaluations = 467 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9893 | 6.9893 | 6.9893 | 0.0 | 97.75 Neigh | 0.0039747 | 0.0039747 | 0.0039747 | 0.0 | 0.06 Comm | 0.040863 | 0.040863 | 0.040863 | 0.0 | 0.57 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.01 Other | | 0.1153 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15326 ave 15326 max 15326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 1633422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633422 -3.059269 -3.059269 -0.57226152 -0.084146674 -0.06840846 -1.5642294 -3.059269 0 1633500 -3.0592702 -3.0592702 0.065375722 0.052982525 0.079804202 0.063340438 -3.0592702 0 1633600 -3.0592703 -3.0592703 -0.055740745 -0.046740489 -0.085113811 -0.035367934 -3.0592703 0 1633700 -3.0592703 -3.0592703 0.0038120644 0.0042021234 0.0082915131 -0.0010574434 -3.0592703 0 1633800 -3.0592703 -3.0592703 -0.00015953877 0.00054886561 -0.00012757512 -0.0008999068 -3.0592703 0 1633900 -3.0592703 -3.0592703 0.00022314281 -0.0011774086 0.0023202741 -0.00047343709 -3.0592703 0 1634000 -3.0592703 -3.0592703 -0.0001722445 -0.0012721142 0.00095527671 -0.00019989598 -3.0592703 0 1634100 -3.0592703 -3.0592703 0.00021931709 -0.00087899575 0.0009428904 0.00059405661 -3.0592703 0 1634200 -3.0592703 -3.0592703 1.8353584e-05 8.7854737e-06 1.9497831e-05 2.6777448e-05 -3.0592703 0 1634300 -3.0592703 -3.0592703 -2.2644402e-06 -2.6476367e-06 -2.6883643e-06 -1.4573196e-06 -3.0592703 0 1634400 -3.0592703 -3.0592703 1.5753628e-06 2.3632932e-06 1.6782945e-06 6.8450066e-07 -3.0592703 0 1634419 -3.0592703 -3.0592703 3.8241439e-07 -6.2924482e-08 -2.2289372e-08 1.232457e-06 -3.0592703 0 Loop time of 15.2593 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 = -3.05926904748 -3.05927028575 -3.05927028575 Force two-norm initial, final = 0.00223117 1.70395e-09 Force max component initial, final = 0.00213892 1.68528e-09 Final line search alpha, max atom move = 1 1.68528e-09 Iterations, force evaluations = 997 1983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.92 | 14.92 | 14.92 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08888 | 0.08888 | 0.08888 | 0.0 | 0.58 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.01 Other | | 0.2489 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147498 ave 147498 max 147498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147498 Ave neighs/atom = 1271.53 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 : 1634419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634419 -3.0583307 -3.0583307 3.4011584 -5.0585146 6.2911557 8.9708341 -3.0583307 0 1634500 -3.0583701 -3.0583701 -0.013305803 0.11245732 -0.14635273 -0.0060219921 -3.0583701 0 1634600 -3.0583706 -3.0583706 0.018627195 0.003717106 -0.014135111 0.066299591 -3.0583706 0 1634700 -3.0583706 -3.0583706 0.017935696 -0.027011888 0.090246847 -0.0094278707 -3.0583706 0 1634800 -3.0583706 -3.0583706 -0.002446608 -0.0050151543 -0.0012946391 -0.0010300307 -3.0583706 0 1634900 -3.0583706 -3.0583706 -0.00095862709 -0.001627533 -0.0011152219 -0.00013312634 -3.0583706 0 1635000 -3.0583706 -3.0583706 -0.00040808955 0.00052065657 0.00017692014 -0.0019218454 -3.0583706 0 1635100 -3.0583706 -3.0583706 -9.6986745e-05 -0.00014205637 -0.00013174783 -1.7156026e-05 -3.0583706 0 1635200 -3.0583706 -3.0583706 -2.3673618e-06 -3.1902714e-05 -1.9762902e-05 4.4563531e-05 -3.0583706 0 1635286 -3.0583706 -3.0583706 -8.6354768e-07 -1.933221e-06 -8.6465086e-07 2.0722882e-07 -3.0583706 0 Loop time of 13.3181 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05833066733 -3.05837059042 -3.05837059042 Force two-norm initial, final = 0.0168832 3.66109e-09 Force max component initial, final = 0.0122663 2.64448e-09 Final line search alpha, max atom move = 1 2.64448e-09 Iterations, force evaluations = 867 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.014 | 13.014 | 13.014 | 0.0 | 97.72 Neigh | 0.0079677 | 0.0079677 | 0.0079677 | 0.0 | 0.06 Comm | 0.078119 | 0.078119 | 0.078119 | 0.0 | 0.59 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.01 Other | | 0.2169 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147538 ave 147538 max 147538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147538 Ave neighs/atom = 1271.88 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 : 1635286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635286 -3.0573139 -3.0573139 3.8697851 -4.1302825 5.5743092 10.165328 -3.0573139 0 1635300 -3.057354 -3.057354 -0.58349221 -0.90513362 -0.12908533 -0.71625767 -3.057354 0 1635400 -3.0573622 -3.0573622 -0.57518781 -0.3156779 -0.96886413 -0.44102138 -3.0573622 0 1635500 -3.0573625 -3.0573625 0.0094917512 0.027755796 -0.048850305 0.049569763 -3.0573625 0 1635600 -3.0573625 -3.0573625 0.013600045 0.024396192 0.001090588 0.015313355 -3.0573625 0 1635700 -3.0573625 -3.0573625 7.1592159e-05 -2.4137965e-05 -0.00038872818 0.00062764262 -3.0573625 0 1635800 -3.0573625 -3.0573625 1.4992984e-05 2.2935981e-05 9.8452834e-06 1.2197688e-05 -3.0573625 0 1635814 -3.0573625 -3.0573625 1.3035078e-05 1.9366299e-05 8.6814983e-06 1.1057436e-05 -3.0573625 0 Loop time of 8.14387 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05731392325 -3.05736251122 -3.05736251122 Force two-norm initial, final = 0.0172959 3.29225e-08 Force max component initial, final = 0.0139022 2.64956e-08 Final line search alpha, max atom move = 1 2.64956e-08 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9554 | 7.9554 | 7.9554 | 0.0 | 97.69 Neigh | 0.0082519 | 0.0082519 | 0.0082519 | 0.0 | 0.10 Comm | 0.047581 | 0.047581 | 0.047581 | 0.0 | 0.58 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.01 Other | | 0.1319 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147566 ave 147566 max 147566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147566 Ave neighs/atom = 1272.12 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 : 1635814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635814 -3.0563708 -3.0563708 3.6709096 -3.2145572 4.5924566 9.6348293 -3.0563708 0 1635900 -3.0564127 -3.0564127 -0.34029772 -0.51826781 -0.41554562 -0.08707974 -3.0564127 0 1636000 -3.0564139 -3.0564139 0.010104896 -0.10509767 0.13138564 0.0040267225 -3.0564139 0 1636100 -3.056414 -3.056414 0.017161858 0.01268 0.032923091 0.005882483 -3.056414 0 1636200 -3.056414 -3.056414 -0.0031347821 -0.0046677887 -0.0041286794 -0.00060787806 -3.056414 0 1636300 -3.056414 -3.056414 -0.0005339136 -0.0009725484 -0.0006861312 5.6938788e-05 -3.056414 0 1636400 -3.056414 -3.056414 -2.9357442e-07 -4.6814062e-07 -2.8126549e-07 -1.3131715e-07 -3.056414 0 1636500 -3.056414 -3.056414 -7.3887085e-08 -1.6650585e-07 -1.1753286e-07 6.2377456e-08 -3.056414 0 1636531 -3.056414 -3.056414 6.0584533e-09 4.9559875e-10 -6.6028534e-09 2.4282614e-08 -3.056414 0 Loop time of 11.03 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 = -3.05637083973 -3.05641399757 -3.05641399757 Force two-norm initial, final = 0.0157039 4.07573e-11 Force max component initial, final = 0.0131795 3.32148e-11 Final line search alpha, max atom move = 0.5 1.66074e-11 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.777 | 10.777 | 10.777 | 0.0 | 97.71 Neigh | 0.0080268 | 0.0080268 | 0.0080268 | 0.0 | 0.07 Comm | 0.064758 | 0.064758 | 0.064758 | 0.0 | 0.59 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.01 Other | | 0.1793 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147554 ave 147554 max 147554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147554 Ave neighs/atom = 1272.02 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 : 1636531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636531 -3.0556002 -3.0556002 3.008563 -2.392491 3.4747037 7.9434763 -3.0556002 0 1636600 -3.0556297 -3.0556297 -0.18696695 -0.17660575 -0.08278868 -0.30150641 -3.0556297 0 1636700 -3.0556301 -3.0556301 0.045615332 0.0079660144 0.090062163 0.038817817 -3.0556301 0 1636800 -3.0556301 -3.0556301 0.0066305294 -0.0073187512 0.016473536 0.010736804 -3.0556301 0 1636900 -3.0556301 -3.0556301 4.6049621e-05 5.7055548e-06 4.9557119e-05 8.2886189e-05 -3.0556301 0 1636906 -3.0556301 -3.0556301 -5.9304207e-05 -6.0658093e-05 -4.7765292e-05 -6.9489235e-05 -3.0556301 0 Loop time of 5.77638 on 1 procs for 375 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 = -3.0556002226 -3.05563009494 -3.05563009494 Force two-norm initial, final = 0.0126945 2.40501e-07 Force max component initial, final = 0.0108681 9.5071e-08 Final line search alpha, max atom move = 0.5 4.75355e-08 Iterations, force evaluations = 375 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6397 | 5.6397 | 5.6397 | 0.0 | 97.63 Neigh | 0.008167 | 0.008167 | 0.008167 | 0.0 | 0.14 Comm | 0.033856 | 0.033856 | 0.033856 | 0.0 | 0.59 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.01 Other | | 0.0942 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147542 ave 147542 max 147542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147542 Ave neighs/atom = 1271.91 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 : 1636906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636906 -3.0550543 -3.0550543 2.1729286 -1.5674355 2.3581498 5.7280715 -3.0550543 0 1637000 -3.0550702 -3.0550702 0.007666013 -0.011257822 0.048192319 -0.013936458 -3.0550702 0 1637100 -3.0550702 -3.0550702 -0.0027925781 0.0020858856 -0.0056386291 -0.0048249907 -3.0550702 0 1637200 -3.0550702 -3.0550702 -8.5180359e-05 -7.8705915e-05 -1.3591175e-05 -0.00016324399 -3.0550702 0 1637253 -3.0550702 -3.0550702 6.3697435e-06 -4.2866864e-06 -7.408998e-06 3.0804915e-05 -3.0550702 0 Loop time of 5.33689 on 1 procs for 347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05505434467 -3.05507023278 -3.05507023278 Force two-norm initial, final = 0.00903024 5.73682e-08 Force max component initial, final = 0.00783842 4.21532e-08 Final line search alpha, max atom move = 1 4.21532e-08 Iterations, force evaluations = 347 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2143 | 5.2143 | 5.2143 | 0.0 | 97.70 Neigh | 0.0039041 | 0.0039041 | 0.0039041 | 0.0 | 0.07 Comm | 0.031338 | 0.031338 | 0.031338 | 0.0 | 0.59 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Other | | 0.08697 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147314 ave 147314 max 147314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147314 Ave neighs/atom = 1269.95 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637253 -3.05476 -3.05476 1.1708251 -0.80564371 1.237274 3.0808451 -3.05476 0 1637300 -3.054765 -3.054765 0.24704134 0.34845953 0.20944125 0.18322324 -3.054765 0 1637400 -3.0547654 -3.0547654 -0.06786172 -0.1023847 -0.07317176 -0.028028702 -3.0547654 0 1637500 -3.0547654 -3.0547654 0.038608169 0.049727209 0.048388763 0.017708536 -3.0547654 0 1637600 -3.0547654 -3.0547654 -0.050889667 -0.046337519 -0.07463018 -0.031701303 -3.0547654 0 1637700 -3.0547654 -3.0547654 -0.0071532015 -0.0040336052 -0.0080677649 -0.0093582345 -3.0547654 0 1637800 -3.0547654 -3.0547654 0.0025985799 0.0024970708 0.0050871929 0.00021147613 -3.0547654 0 1637900 -3.0547654 -3.0547654 -0.00032494114 -0.00033111867 -0.0012966733 0.00065296856 -3.0547654 0 1637964 -3.0547654 -3.0547654 2.4822528e-06 4.9622092e-05 1.6172853e-05 -5.8348187e-05 -3.0547654 0 Loop time of 10.9374 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 = -3.05475995427 -3.05476544767 -3.05476544767 Force two-norm initial, final = 0.00485835 1.27831e-07 Force max component initial, final = 0.00421644 7.98543e-08 Final line search alpha, max atom move = 0.5 3.99272e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.694 | 10.694 | 10.694 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063506 | 0.063506 | 0.063506 | 0.0 | 0.58 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.01 Other | | 0.1786 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147454 ave 147454 max 147454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147454 Ave neighs/atom = 1271.16 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 : 1637964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637964 -3.0547278 -3.0547278 0.16325602 -0.072645445 0.16974815 0.39266534 -3.0547278 0 1638000 -3.0547288 -3.0547288 -0.10240779 -0.10448896 -0.093409333 -0.10932508 -3.0547288 0 1638100 -3.0547289 -3.0547289 -0.021568397 -0.0081491449 -0.013789792 -0.042766254 -3.0547289 0 1638200 -3.0547289 -3.0547289 -0.0065716115 0.00859761 0.00053441664 -0.028846861 -3.0547289 0 1638300 -3.0547289 -3.0547289 0.0037290892 0.011868727 0.016478154 -0.017159614 -3.0547289 0 1638400 -3.0547289 -3.0547289 -0.0013231161 -0.0023726047 -0.00022428513 -0.0013724586 -3.0547289 0 1638500 -3.0547289 -3.0547289 -4.3596859e-06 -1.696753e-06 -7.8188287e-06 -3.5634761e-06 -3.0547289 0 1638600 -3.0547289 -3.0547289 -2.2828473e-08 1.3799978e-08 -5.8280468e-08 -2.400493e-08 -3.0547289 0 1638700 -3.0547289 -3.0547289 1.1207762e-09 -7.557397e-10 1.2808644e-08 -8.6905757e-09 -3.0547289 0 1638800 -3.0547289 -3.0547289 -3.988845e-09 -5.3288303e-09 -3.0112809e-09 -3.6264238e-09 -3.0547289 0 1638900 -3.0547289 -3.0547289 1.3753915e-11 -2.7979244e-11 1.9438034e-10 -1.2513935e-10 -3.0547289 0 1638921 -3.0547289 -3.0547289 1.0553941e-10 -5.3930132e-10 6.2216528e-10 2.3375426e-10 -3.0547289 0 Loop time of 14.6637 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 = -3.05472776546 -3.05472894278 -3.05472894278 Force two-norm initial, final = 0.000847438 1.18513e-12 Force max component initial, final = 0.000537438 8.5156e-13 Final line search alpha, max atom move = 1 8.5156e-13 Iterations, force evaluations = 957 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.338 | 14.338 | 14.338 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085582 | 0.085582 | 0.085582 | 0.0 | 0.58 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.01 Other | | 0.239 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638921 -3.0549586 -3.0549586 -0.84796306 0.62638271 -0.88426631 -2.2860056 -3.0549586 0 1639000 -3.0549622 -3.0549622 -0.013929685 -0.010701147 -0.015289749 -0.015798158 -3.0549622 0 1639100 -3.0549622 -3.0549622 0.00033912607 0.00017314481 -0.00056164635 0.0014058798 -3.0549622 0 1639200 -3.0549622 -3.0549622 -0.00046744294 -0.00089530563 -0.00068563604 0.00017861287 -3.0549622 0 1639300 -3.0549622 -3.0549622 -0.0004816473 -0.0003262835 -0.0007399991 -0.00037865931 -3.0549622 0 1639400 -3.0549622 -3.0549622 -1.977797e-05 0.00011459894 -1.9782902e-05 -0.00015414995 -3.0549622 0 1639500 -3.0549622 -3.0549622 2.6393349e-05 -2.8785324e-06 0.00010103891 -1.8980335e-05 -3.0549622 0 1639600 -3.0549622 -3.0549622 1.1527618e-05 1.1546695e-05 8.0478742e-06 1.4988283e-05 -3.0549622 0 1639625 -3.0549622 -3.0549622 4.1662206e-08 -1.235116e-07 4.5425334e-07 -2.0575513e-07 -3.0549622 0 Loop time of 10.7817 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 = -3.05495862934 -3.05496219639 -3.05496219639 Force two-norm initial, final = 0.00361447 1.05403e-09 Force max component initial, final = 0.00312887 6.21712e-10 Final line search alpha, max atom move = 0.5 3.10856e-10 Iterations, force evaluations = 704 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.542 | 10.542 | 10.542 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062872 | 0.062872 | 0.062872 | 0.0 | 0.58 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.01 Other | | 0.1756 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147462 ave 147462 max 147462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147462 Ave neighs/atom = 1271.22 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 : 1639625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639625 -3.0554434 -3.0554434 -1.8034949 1.2970187 -1.9261927 -4.7813105 -3.0554434 0 1639700 -3.0554554 -3.0554554 -0.0031666125 0.016175512 -0.024517378 -0.001157972 -3.0554554 0 1639800 -3.0554555 -3.0554555 0.0083855389 0.015392056 0.037508064 -0.027743503 -3.0554555 0 1639900 -3.0554555 -3.0554555 0.0002030271 -0.00046485597 0.0019582955 -0.00088435821 -3.0554555 0 1640000 -3.0554555 -3.0554555 6.118949e-05 5.1678125e-05 8.6186426e-05 4.570392e-05 -3.0554555 0 1640100 -3.0554555 -3.0554555 -3.2799385e-05 -1.5709189e-05 -0.0001175492 3.4860238e-05 -3.0554555 0 1640200 -3.0554555 -3.0554555 -1.2542149e-07 3.5089069e-06 1.3726394e-06 -5.2578108e-06 -3.0554555 0 1640300 -3.0554555 -3.0554555 2.884781e-07 1.3037995e-07 2.4829999e-07 4.8675434e-07 -3.0554555 0 1640400 -3.0554555 -3.0554555 1.5948628e-07 -2.4028325e-08 5.0133955e-07 1.1476188e-09 -3.0554555 0 1640419 -3.0554555 -3.0554555 -6.5227035e-09 -3.7005735e-10 -8.8201272e-09 -1.0377926e-08 -3.0554555 0 Loop time of 12.2198 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.0554433901 -3.05545548051 -3.05545548051 Force two-norm initial, final = 0.00751838 2.83874e-11 Force max component initial, final = 0.00654387 1.42039e-11 Final line search alpha, max atom move = 1 1.42039e-11 Iterations, force evaluations = 794 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.949 | 11.949 | 11.949 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071434 | 0.071434 | 0.071434 | 0.0 | 0.58 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.01 Other | | 0.1986 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147406 ave 147406 max 147406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147406 Ave neighs/atom = 1270.74 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 : 1640419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640419 -3.0561588 -3.0561588 -2.611772 2.0125594 -2.914174 -6.9337014 -3.0561588 0 1640500 -3.0561827 -3.0561827 -0.15135405 -0.034318076 -0.13518234 -0.28456174 -3.0561827 0 1640600 -3.0561835 -3.0561835 -0.060150369 0.059017157 -0.071998516 -0.16746975 -3.0561835 0 1640700 -3.0561835 -3.0561835 -0.0063670096 0.017882695 -0.01062153 -0.026362194 -3.0561835 0 1640800 -3.0561836 -3.0561836 0.0052067641 0.00067995802 0.0091493598 0.0057909744 -3.0561836 0 1640900 -3.0561836 -3.0561836 -0.0032828282 -0.0063056074 0.0018682958 -0.005411173 -3.0561836 0 1641000 -3.0561836 -3.0561836 0.0009223534 0.0004040172 0.00089410293 0.0014689401 -3.0561836 0 1641100 -3.0561836 -3.0561836 -8.3488678e-05 -8.5387121e-05 -7.728464e-05 -8.7794274e-05 -3.0561836 0 1641123 -3.0561836 -3.0561836 1.6077329e-06 -7.4512521e-06 1.2616503e-05 -3.4205204e-07 -3.0561836 0 Loop time of 10.8356 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 = -3.0561588171 -3.05618356441 -3.05618356441 Force two-norm initial, final = 0.0109921 2.25721e-08 Force max component initial, final = 0.00948864 1.72633e-08 Final line search alpha, max atom move = 0.5 8.63165e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.591 | 10.591 | 10.591 | 0.0 | 97.74 Neigh | 0.004082 | 0.004082 | 0.004082 | 0.0 | 0.04 Comm | 0.063196 | 0.063196 | 0.063196 | 0.0 | 0.58 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.01 Other | | 0.1765 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147666 ave 147666 max 147666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147666 Ave neighs/atom = 1272.98 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 : 1641123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641123 -3.0570589 -3.0570589 -3.2509614 2.7460173 -3.9010054 -8.5978961 -3.0570589 0 1641200 -3.0570957 -3.0570957 -0.29839538 -0.31144642 -0.76728332 0.1835436 -3.0570957 0 1641300 -3.0570968 -3.0570968 -0.047730677 -0.097494625 0.018641468 -0.064338873 -3.0570968 0 1641400 -3.0570968 -3.0570968 0.0014643081 0.012352967 -0.015811256 0.0078512131 -3.0570968 0 1641500 -3.0570968 -3.0570968 -0.0018571031 -0.0032734128 -0.0052806501 0.0029827536 -3.0570968 0 1641600 -3.0570968 -3.0570968 0.00031152604 0.00022946844 0.00043462295 0.00027048674 -3.0570968 0 1641700 -3.0570968 -3.0570968 -5.8827342e-05 -3.8450279e-05 -6.6872869e-05 -7.1158878e-05 -3.0570968 0 1641800 -3.0570968 -3.0570968 1.8833333e-06 -8.8856552e-07 -1.7042434e-06 8.242809e-06 -3.0570968 0 1641829 -3.0570968 -3.0570968 2.2982563e-09 -1.6333254e-10 4.0191625e-09 3.038939e-09 -3.0570968 0 Loop time of 10.8776 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 = -3.05705890433 -3.05709678708 -3.05709678708 Force two-norm initial, final = 0.0138587 2.63278e-10 Force max component initial, final = 0.0117641 5.72581e-11 Final line search alpha, max atom move = 0.5 2.86291e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.627 | 10.627 | 10.627 | 0.0 | 97.70 Neigh | 0.0082171 | 0.0082171 | 0.0082171 | 0.0 | 0.08 Comm | 0.064289 | 0.064289 | 0.064289 | 0.0 | 0.59 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.01 Other | | 0.1768 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147674 ave 147674 max 147674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147674 Ave neighs/atom = 1273.05 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 : 1641829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641829 -3.058059 -3.058059 -3.5325838 3.5754659 -4.8207401 -9.3524771 -3.058059 0 1641900 -3.0581039 -3.0581039 -0.2222515 -0.74482825 0.61703312 -0.53895938 -3.0581039 0 1642000 -3.0581045 -3.0581045 -0.047889191 -0.12134855 -0.027359398 0.005040373 -3.0581045 0 1642100 -3.0581045 -3.0581045 0.03237579 0.03503216 0.02846304 0.033632171 -3.0581045 0 1642200 -3.0581045 -3.0581045 -0.00020697659 0.00087692213 -0.00048617996 -0.0010116719 -3.0581045 0 1642300 -3.0581045 -3.0581045 -8.9681311e-05 -0.00053741579 0.00020820117 6.017069e-05 -3.0581045 0 1642400 -3.0581045 -3.0581045 2.4990794e-05 3.9209463e-05 7.0702461e-05 -3.4939543e-05 -3.0581045 0 1642500 -3.0581045 -3.0581045 -4.7934174e-05 -2.1611784e-05 -8.776478e-05 -3.4425959e-05 -3.0581045 0 1642535 -3.0581045 -3.0581045 -1.91215e-08 8.1142793e-08 -3.2042225e-08 -1.0646507e-07 -3.0581045 0 Loop time of 10.8672 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 = -3.05805899161 -3.05810454278 -3.05810454278 Force two-norm initial, final = 0.0156302 1.52491e-08 Force max component initial, final = 0.0127941 4.16098e-09 Final line search alpha, max atom move = 0.5 2.08049e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.614 | 10.614 | 10.614 | 0.0 | 97.67 Neigh | 0.012116 | 0.012116 | 0.012116 | 0.0 | 0.11 Comm | 0.063929 | 0.063929 | 0.063929 | 0.0 | 0.59 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.01 Other | | 0.1759 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147570 ave 147570 max 147570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147570 Ave neighs/atom = 1272.16 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 : 1642535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642535 -3.0590162 -3.0590162 -3.3309291 4.409666 -5.6102182 -8.792235 -3.0590162 0 1642600 -3.0590555 -3.0590555 -0.31533953 -0.11069325 -0.34272722 -0.49259811 -3.0590555 0 1642700 -3.0590574 -3.0590574 0.084385644 0.0093177365 0.19145803 0.052381167 -3.0590574 0 1642800 -3.0590576 -3.0590576 -0.060844299 -0.057524266 -0.090198336 -0.034810294 -3.0590576 0 1642900 -3.0590576 -3.0590576 0.0050744937 -0.030544852 -0.018328044 0.064096377 -3.0590576 0 1643000 -3.0590576 -3.0590576 -0.0037506136 -0.0056392377 -0.0065622611 0.00094965797 -3.0590576 0 1643100 -3.0590576 -3.0590576 0.00033617145 0.0011002148 0.00076783065 -0.00085953107 -3.0590576 0 1643200 -3.0590576 -3.0590576 1.7024841e-06 -6.3901605e-05 -8.0126587e-06 7.7021716e-05 -3.0590576 0 1643300 -3.0590576 -3.0590576 -1.3378644e-06 -3.9964331e-06 2.1846136e-06 -2.2017737e-06 -3.0590576 0 1643400 -3.0590576 -3.0590576 -3.986836e-07 -3.9387442e-08 -8.9429937e-07 -2.6236397e-07 -3.0590576 0 1643500 -3.0590576 -3.0590576 -1.6448217e-09 -8.5445519e-10 1.7083485e-08 -2.1163495e-08 -3.0590576 0 1643600 -3.0590576 -3.0590576 -3.3294696e-12 2.7808234e-10 -9.933568e-10 7.0528604e-10 -3.0590576 0 1643670 -3.0590576 -3.0590576 6.560844e-11 1.1373373e-10 6.0029389e-11 2.3062201e-11 -3.0590576 0 Loop time of 17.4446 on 1 procs for 1135 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05901615899 -3.05905761839 -3.05905761839 Force two-norm initial, final = 0.0158664 1.81954e-13 Force max component initial, final = 0.0120251 1.55489e-13 Final line search alpha, max atom move = 1 1.55489e-13 Iterations, force evaluations = 1135 2267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.049 | 17.049 | 17.049 | 0.0 | 97.73 Neigh | 0.0082016 | 0.0082016 | 0.0082016 | 0.0 | 0.05 Comm | 0.10236 | 0.10236 | 0.10236 | 0.0 | 0.59 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.01 Other | | 0.2834 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147458 ave 147458 max 147458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147458 Ave neighs/atom = 1271.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643670 -3.0597152 -3.0597152 -2.3673188 5.2974208 -6.123674 -6.2757031 -3.0597152 0 1643700 -3.0597373 -3.0597373 0.025655739 0.31386621 -0.51756073 0.28066173 -3.0597373 0 1643800 -3.0597395 -3.0597395 -0.020106089 -0.16793453 0.15432999 -0.046713718 -3.0597395 0 1643900 -3.0597396 -3.0597396 -0.001797592 0.024442768 -0.045320936 0.015485392 -3.0597396 0 1644000 -3.0597397 -3.0597397 -0.00065288618 -0.0098437015 0.0062760868 0.0016089562 -3.0597397 0 1644100 -3.0597397 -3.0597397 -0.00012842731 -4.6872597e-05 -0.00013419124 -0.0002042181 -3.0597397 0 1644200 -3.0597397 -3.0597397 -4.0907474e-06 -1.2879289e-06 7.990631e-07 -1.1783376e-05 -3.0597397 0 1644300 -3.0597397 -3.0597397 3.7239556e-09 2.0084474e-07 -8.2083775e-08 -1.075891e-07 -3.0597397 0 1644400 -3.0597397 -3.0597397 -3.656102e-08 -3.7267645e-08 -3.1838498e-08 -4.0576915e-08 -3.0597397 0 1644500 -3.0597397 -3.0597397 -8.9240345e-10 -1.4471763e-09 -4.4717348e-10 -7.8286058e-10 -3.0597397 0 1644533 -3.0597397 -3.0597397 -2.9911426e-10 -3.1882836e-10 -6.9035321e-10 1.1183877e-10 -3.0597397 0 Loop time of 13.2408 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 = -3.05971516488 -3.05973968865 -3.05973968865 Force two-norm initial, final = 0.0142479 1.06791e-12 Force max component initial, final = 0.00858152 9.44076e-13 Final line search alpha, max atom move = 1 9.44076e-13 Iterations, force evaluations = 863 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.938 | 12.938 | 12.938 | 0.0 | 97.72 Neigh | 0.00827 | 0.00827 | 0.00827 | 0.0 | 0.06 Comm | 0.077491 | 0.077491 | 0.077491 | 0.0 | 0.59 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.01 Other | | 0.2156 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147474 ave 147474 max 147474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147474 Ave neighs/atom = 1271.33 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 : 1644533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644533 -3.0598857 -3.0598857 -0.52996782 6.0466417 -6.2384316 -1.3981136 -3.0598857 0 1644600 -3.0598948 -3.0598948 -0.061639045 -0.075971888 -0.04891869 -0.060026556 -3.0598948 0 1644700 -3.0598953 -3.0598953 0.032992427 0.047730101 -0.029555664 0.080802843 -3.0598953 0 1644800 -3.0598953 -3.0598953 -0.0084249092 -0.011886349 -0.0063620263 -0.0070263518 -3.0598953 0 1644900 -3.0598953 -3.0598953 0.0058169601 0.0033886784 0.0079129231 0.0061492789 -3.0598953 0 1645000 -3.0598953 -3.0598953 0.0066894283 0.013139124 -0.0019857652 0.0089149259 -3.0598953 0 1645100 -3.0598953 -3.0598953 -0.00051437346 0.00098005901 -0.002149606 -0.00037357335 -3.0598953 0 1645200 -3.0598953 -3.0598953 -0.0014615188 -0.0011726594 -0.0016984178 -0.0015134793 -3.0598953 0 1645238 -3.0598953 -3.0598953 7.6478091e-06 0.00022485976 -9.3436703e-05 -0.00010847963 -3.0598953 0 Loop time of 10.8517 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 = -3.05988570951 -3.05989532935 -3.05989532935 Force two-norm initial, final = 0.0121244 3.95838e-07 Force max component initial, final = 0.00852938 3.07343e-07 Final line search alpha, max atom move = 0.5 1.53671e-07 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.612 | 10.612 | 10.612 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062957 | 0.062957 | 0.062957 | 0.0 | 0.58 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.01 Other | | 0.1763 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645238 -3.0592858 -3.0592858 2.169688 6.4783301 -5.8203977 5.8511316 -3.0592858 0 1645300 -3.0593139 -3.0593139 0.0099490394 0.099915839 -0.043860852 -0.026207869 -3.0593139 0 1645400 -3.0593145 -3.0593145 0.058197638 -0.0666127 -0.0039420115 0.24514763 -3.0593145 0 1645500 -3.0593146 -3.0593146 0.0015987779 0.0019153327 0.0031334767 -0.00025247558 -3.0593146 0 1645600 -3.0593146 -3.0593146 -0.00018074059 -2.9667098e-05 -0.00033168125 -0.00018087344 -3.0593146 0 1645636 -3.0593146 -3.0593146 -6.1572676e-05 -2.1471212e-05 -0.00010390016 -5.9346651e-05 -3.0593146 0 Loop time of 6.10735 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 = -3.05928579516 -3.05931459377 -3.05931459377 Force two-norm initial, final = 0.014652 2.09035e-07 Force max component initial, final = 0.0088571 1.42106e-07 Final line search alpha, max atom move = 1 1.42106e-07 Iterations, force evaluations = 398 793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9675 | 5.9675 | 5.9675 | 0.0 | 97.71 Neigh | 0.0040438 | 0.0040438 | 0.0040438 | 0.0 | 0.07 Comm | 0.035909 | 0.035909 | 0.035909 | 0.0 | 0.59 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.01 Other | | 0.09938 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645636 -3.0578347 -3.0578347 5.2686705 6.3320211 -4.9327494 14.40674 -3.0578347 0 1645700 -3.0579359 -3.0579359 0.052038973 0.9620721 0.46644347 -1.2723987 -3.0579359 0 1645800 -3.0579394 -3.0579394 0.14861316 0.16854639 0.183219 0.094074096 -3.0579394 0 1645900 -3.0579397 -3.0579397 0.04940481 -0.00019073231 0.025125019 0.12328014 -3.0579397 0 1646000 -3.0579398 -3.0579398 0.056661253 -0.051455259 0.10174329 0.11969573 -3.0579398 0 1646100 -3.0579398 -3.0579398 -0.0023753967 -0.0008763918 -0.0022267273 -0.0040230711 -3.0579398 0 1646200 -3.0579398 -3.0579398 0.0067679942 0.0062012586 0.003287071 0.010815653 -3.0579398 0 1646300 -3.0579398 -3.0579398 -8.7843852e-06 -1.2026252e-05 -4.1734869e-06 -1.0153417e-05 -3.0579398 0 1646342 -3.0579398 -3.0579398 -3.0192959e-10 1.2079722e-08 -1.8884669e-08 5.8991588e-09 -3.0579398 0 Loop time of 10.8362 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 = -3.05783473852 -3.057939848 -3.057939848 Force two-norm initial, final = 0.0233354 2.31569e-09 Force max component initial, final = 0.019699 5.19144e-10 Final line search alpha, max atom move = 0.5 2.59572e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.582 | 10.582 | 10.582 | 0.0 | 97.66 Neigh | 0.012449 | 0.012449 | 0.012449 | 0.0 | 0.11 Comm | 0.063679 | 0.063679 | 0.063679 | 0.0 | 0.59 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.01 Other | | 0.1769 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147250 ave 147250 max 147250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147250 Ave neighs/atom = 1269.4 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 : 1646342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646342 -3.0556866 -3.0556866 8.0593742 5.5301261 -3.7500841 22.398081 -3.0556866 0 1646400 -3.0559036 -3.0559036 -0.37596554 -0.48239986 -0.46638037 -0.17911638 -3.0559036 0 1646500 -3.0559061 -3.0559061 0.0097908897 -0.031355241 0.063451443 -0.0027235328 -3.0559061 0 1646600 -3.0559062 -3.0559062 0.16875891 0.10074422 0.20756208 0.19797042 -3.0559062 0 1646700 -3.0559062 -3.0559062 -0.0079618852 -0.0083239708 -0.0061483589 -0.0094133259 -3.0559062 0 1646800 -3.0559062 -3.0559062 -0.00045958866 -0.00014366995 -0.001288018 5.2921967e-05 -3.0559062 0 1646900 -3.0559062 -3.0559062 -0.0022202621 -0.0020124849 -0.002466281 -0.0021820205 -3.0559062 0 1647000 -3.0559062 -3.0559062 -0.00019738888 -0.0002505349 0.00023025517 -0.00057188692 -3.0559062 0 1647053 -3.0559062 -3.0559062 2.6761175e-05 -1.3231854e-05 3.0125598e-05 6.3389782e-05 -3.0559062 0 Loop time of 10.9143 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 = -3.0556865992 -3.05590624561 -3.05590624561 Force two-norm initial, final = 0.0331761 2.30474e-07 Force max component initial, final = 0.0306347 8.66902e-08 Final line search alpha, max atom move = 0.5 4.33451e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.66 | 10.66 | 10.66 | 0.0 | 97.67 Neigh | 0.012154 | 0.012154 | 0.012154 | 0.0 | 0.11 Comm | 0.064311 | 0.064311 | 0.064311 | 0.0 | 0.59 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.01 Other | | 0.1768 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147122 ave 147122 max 147122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147122 Ave neighs/atom = 1268.29 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 : 1647053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647053 -3.0531515 -3.0531515 9.9044651 4.183676 -2.5747061 28.104426 -3.0531515 0 1647100 -3.0534648 -3.0534648 0.19181141 1.0274589 -1.5099207 1.0578961 -3.0534648 0 1647200 -3.0534721 -3.0534721 0.0097778126 0.060039986 0.094216099 -0.12492265 -3.0534721 0 1647300 -3.0534722 -3.0534722 0.0093466181 -0.014958709 0.004344255 0.038654309 -3.0534722 0 1647400 -3.0534722 -3.0534722 -0.00015194148 -0.00014533539 -0.00018879501 -0.00012169403 -3.0534722 0 1647500 -3.0534722 -3.0534722 7.5897495e-06 1.1403658e-06 -9.2179927e-06 3.0846875e-05 -3.0534722 0 1647600 -3.0534722 -3.0534722 -3.707855e-07 3.4899989e-06 3.6734524e-08 -4.63909e-06 -3.0534722 0 1647700 -3.0534722 -3.0534722 3.2523825e-08 5.0611423e-08 -3.8282269e-08 8.5242322e-08 -3.0534722 0 1647774 -3.0534722 -3.0534722 1.11425e-09 6.8708827e-10 -4.7451077e-10 3.1301726e-09 -3.0534722 0 Loop time of 11.053 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 = -3.05315150724 -3.05347215877 -3.05347215877 Force two-norm initial, final = 0.0405199 5.50358e-12 Force max component initial, final = 0.0384563 4.28262e-12 Final line search alpha, max atom move = 0.5 2.14131e-12 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.797 | 10.797 | 10.797 | 0.0 | 97.68 Neigh | 0.010334 | 0.010334 | 0.010334 | 0.0 | 0.09 Comm | 0.06499 | 0.06499 | 0.06499 | 0.0 | 0.59 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.01 Other | | 0.18 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147053 ave 147053 max 147053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147053 Ave neighs/atom = 1267.7 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 : 1647774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647774 -3.0505338 -3.0505338 10.667119 2.7000633 -1.6236337 30.924928 -3.0505338 0 1647800 -3.0508777 -3.0508777 -0.7643951 -2.0648864 -0.049333686 -0.17896517 -3.0508777 0 1647900 -3.0509003 -3.0509003 -0.46707147 -0.70938242 -0.35493339 -0.33689862 -3.0509003 0 1648000 -3.0509029 -3.0509029 0.12653848 0.074310127 -0.14309193 0.44839725 -3.0509029 0 1648100 -3.0509038 -3.0509038 0.19176882 0.2856081 0.081745189 0.20795319 -3.0509038 0 1648200 -3.0509041 -3.0509041 0.018357257 0.06106373 0.047887037 -0.053878997 -3.0509041 0 1648300 -3.0509042 -3.0509042 -0.033390944 -0.012988047 -0.035215 -0.051969785 -3.0509042 0 1648400 -3.0509042 -3.0509042 -0.003112352 -0.0061551934 -0.011740656 0.0085587939 -3.0509042 0 1648500 -3.0509042 -3.0509042 -0.00039032632 0.0013124966 0.0012368207 -0.0037202963 -3.0509042 0 1648600 -3.0509042 -3.0509042 -0.0020481871 -0.00085982767 -0.0036825899 -0.0016021436 -3.0509042 0 1648700 -3.0509042 -3.0509042 0.00025077623 6.0325984e-06 0.00040019437 0.00034610173 -3.0509042 0 1648800 -3.0509042 -3.0509042 7.9666435e-06 1.2807619e-05 2.6697782e-05 -1.5605471e-05 -3.0509042 0 1648832 -3.0509042 -3.0509042 -2.1285621e-08 4.2957836e-08 -1.8914383e-07 8.2329127e-08 -3.0509042 0 Loop time of 16.2087 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 = -3.05053382281 -3.05090419354 -3.05090419354 Force two-norm initial, final = 0.0441412 9.26203e-09 Force max component initial, final = 0.042339 1.95546e-09 Final line search alpha, max atom move = 0.5 9.77729e-10 Iterations, force evaluations = 1058 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.832 | 15.832 | 15.832 | 0.0 | 97.67 Neigh | 0.016454 | 0.016454 | 0.016454 | 0.0 | 0.10 Comm | 0.095657 | 0.095657 | 0.095657 | 0.0 | 0.59 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.01 Other | | 0.2634 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146980 ave 146980 max 146980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146980 Ave neighs/atom = 1267.07 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 : 1648832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648832 -3.048037 -3.048037 10.520789 1.3623107 -0.96245723 31.162514 -3.048037 0 1648900 -3.048401 -3.048401 -0.049541482 0.087598689 0.0018553741 -0.23807851 -3.048401 0 1649000 -3.0484032 -3.0484032 -0.089605002 -0.084048425 -0.088033666 -0.096732913 -3.0484032 0 1649100 -3.0484033 -3.0484033 -0.023729984 -0.043112831 -0.060165531 0.032088411 -3.0484033 0 1649200 -3.0484033 -3.0484033 -0.0057444054 0.0036467445 -0.042019182 0.021139221 -3.0484033 0 1649300 -3.0484033 -3.0484033 -0.00035827278 -0.00095084986 0.0013286025 -0.0014525709 -3.0484033 0 1649400 -3.0484033 -3.0484033 0.00019540339 0.00021865807 0.00021310785 0.00015444425 -3.0484033 0 1649500 -3.0484033 -3.0484033 -8.4483577e-07 -1.425737e-06 -1.6111315e-06 5.0236118e-07 -3.0484033 0 1649538 -3.0484033 -3.0484033 -3.5735997e-10 -6.2320363e-09 3.0801187e-09 2.0798377e-09 -3.0484033 0 Loop time of 10.8348 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 = -3.04803697363 -3.04840332178 -3.04840332178 Force two-norm initial, final = 0.0443007 9.5685e-10 Force max component initial, final = 0.0426905 2.35581e-10 Final line search alpha, max atom move = 0.5 1.1779e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.585 | 10.585 | 10.585 | 0.0 | 97.69 Neigh | 0.0083091 | 0.0083091 | 0.0083091 | 0.0 | 0.08 Comm | 0.063699 | 0.063699 | 0.063699 | 0.0 | 0.59 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.01 Other | | 0.1771 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146947 ave 146947 max 146947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146947 Ave neighs/atom = 1266.78 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 : 1649538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649538 -3.0457651 -3.0457651 9.8109931 0.32458758 -0.51894425 29.627336 -3.0457651 0 1649600 -3.0460841 -3.0460841 1.2825915 1.0553104 1.9288875 0.86357659 -3.0460841 0 1649700 -3.0460912 -3.0460912 0.059650929 0.19300377 -0.18630377 0.17225278 -3.0460912 0 1649800 -3.0460915 -3.0460915 -0.11889579 -0.076284409 -0.14658386 -0.13381908 -3.0460915 0 1649900 -3.0460915 -3.0460915 -0.0064067939 -0.0051162775 -0.0029435324 -0.011160572 -3.0460915 0 1650000 -3.0460916 -3.0460916 -0.0033669182 -0.0031384506 0.0004052578 -0.0073675618 -3.0460916 0 1650100 -3.0460916 -3.0460916 -0.00021322172 -0.00053614769 -0.00012110198 1.7584528e-05 -3.0460916 0 1650200 -3.0460916 -3.0460916 -1.0037495e-05 -1.7276882e-05 -1.6902616e-05 4.0670124e-06 -3.0460916 0 1650300 -3.0460916 -3.0460916 3.0810643e-07 3.9886169e-07 4.6345149e-07 6.2006123e-08 -3.0460916 0 1650400 -3.0460916 -3.0460916 3.3805801e-08 8.3291374e-08 6.4818573e-09 1.1644173e-08 -3.0460916 0 1650500 -3.0460916 -3.0460916 1.319552e-08 3.4437877e-08 -1.7505692e-08 2.2654374e-08 -3.0460916 0 1650600 -3.0460916 -3.0460916 -3.8800701e-08 -1.0088149e-07 5.4394132e-08 -6.9914746e-08 -3.0460916 0 1650603 -3.0460916 -3.0460916 -2.3782201e-09 4.3938109e-10 -6.8065335e-09 -7.6750798e-10 -3.0460916 0 Loop time of 16.31 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 = -3.04576507531 -3.04609158253 -3.04609158253 Force two-norm initial, final = 0.0420493 2.99187e-11 Force max component initial, final = 0.0406132 9.3356e-12 Final line search alpha, max atom move = 0.5 4.6678e-12 Iterations, force evaluations = 1065 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.934 | 15.934 | 15.934 | 0.0 | 97.70 Neigh | 0.012329 | 0.012329 | 0.012329 | 0.0 | 0.08 Comm | 0.096266 | 0.096266 | 0.096266 | 0.0 | 0.59 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.01 Other | | 0.2656 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146811 ave 146811 max 146811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146811 Ave neighs/atom = 1265.61 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 : 1650603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650603 -3.0437592 -3.0437592 8.8002363 -0.39840993 -0.25830212 27.057421 -3.0437592 0 1650700 -3.0440282 -3.0440282 -0.066010087 0.073126534 -0.026221205 -0.24493559 -3.0440282 0 1650800 -3.0440295 -3.0440295 -0.25560438 -0.26246404 -0.24327631 -0.26107279 -3.0440295 0 1650900 -3.0440298 -3.0440298 -0.00061212559 -0.014724181 -0.0048503795 0.017738184 -3.0440298 0 1651000 -3.0440299 -3.0440299 0.013657347 -0.012354143 0.015167945 0.038158238 -3.0440299 0 1651100 -3.0440299 -3.0440299 -0.0035007824 -0.01462025 0.00051545984 0.0036024426 -3.0440299 0 1651200 -3.0440299 -3.0440299 5.3536584e-05 -0.00026642388 0.00024199715 0.00018503648 -3.0440299 0 1651300 -3.0440299 -3.0440299 -2.6523697e-07 -1.3274993e-05 9.744857e-06 2.7344254e-06 -3.0440299 0 1651309 -3.0440299 -3.0440299 -4.5556267e-09 -6.8930827e-08 -4.5557234e-09 5.981967e-08 -3.0440299 0 Loop time of 10.8427 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 = -3.04375922063 -3.04402989704 -3.04402989704 Force two-norm initial, final = 0.0383812 3.52804e-09 Force max component initial, final = 0.0371133 8.06803e-10 Final line search alpha, max atom move = 0.5 4.03401e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.588 | 10.588 | 10.588 | 0.0 | 97.65 Neigh | 0.012442 | 0.012442 | 0.012442 | 0.0 | 0.11 Comm | 0.063849 | 0.063849 | 0.063849 | 0.0 | 0.59 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.01 Other | | 0.1773 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146519 ave 146519 max 146519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146519 Ave neighs/atom = 1263.09 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 : 1651309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651309 -3.0420283 -3.0420283 7.6329579 -0.85104654 -0.10740859 23.857329 -3.0420283 0 1651400 -3.0422395 -3.0422395 -0.40188764 -0.60472303 -0.58438191 -0.016557974 -3.0422395 0 1651500 -3.04224 -3.04224 -0.011754776 0.014198434 0.017953098 -0.06741586 -3.04224 0 1651600 -3.04224 -3.04224 0.0020788132 0.0024949784 0.0023535932 0.001387868 -3.04224 0 1651665 -3.04224 -3.04224 2.7673479e-06 1.0429534e-06 2.6505782e-06 4.608512e-06 -3.04224 0 Loop time of 5.44657 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.04202825328 -3.04224002761 -3.04224002761 Force two-norm initial, final = 0.0338512 1.3263e-07 Force max component initial, final = 0.0327429 2.71282e-08 Final line search alpha, max atom move = 0.5 1.35641e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3163 | 5.3163 | 5.3163 | 0.0 | 97.61 Neigh | 0.0082819 | 0.0082819 | 0.0082819 | 0.0 | 0.15 Comm | 0.032548 | 0.032548 | 0.032548 | 0.0 | 0.60 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Other | | 0.08906 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146451 ave 146451 max 146451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146451 Ave neighs/atom = 1262.51 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 : 1651665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651665 -3.0405639 -3.0405639 6.4896417 -1.0351879 -0.016250817 20.520364 -3.0405639 0 1651700 -3.0407139 -3.0407139 0.20733199 0.43039026 0.33222339 -0.14061769 -3.0407139 0 1651800 -3.0407199 -3.0407199 0.093124027 0.085910162 0.17124723 0.022214687 -3.0407199 0 1651900 -3.0407212 -3.0407212 0.1153404 0.25446132 -0.03821402 0.1297739 -3.0407212 0 1652000 -3.0407215 -3.0407215 0.059676304 -0.029363672 0.029307308 0.17908528 -3.0407215 0 1652100 -3.0407217 -3.0407217 0.0058308377 0.016837575 -0.0074144474 0.0080693855 -3.0407217 0 1652200 -3.0407217 -3.0407217 0.0016237557 0.0019904375 0.0024089312 0.00047189844 -3.0407217 0 1652300 -3.0407217 -3.0407217 5.7632074e-06 -1.3977045e-06 7.1901307e-06 1.1497196e-05 -3.0407217 0 1652371 -3.0407217 -3.0407217 -6.2962072e-09 -1.9655672e-08 -4.9991904e-08 5.0758955e-08 -3.0407217 0 Loop time of 10.809 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 = -3.04056388164 -3.0407217207 -3.0407217207 Force two-norm initial, final = 0.0291256 9.89804e-10 Force max component initial, final = 0.0281778 1.89381e-10 Final line search alpha, max atom move = 0.5 9.46906e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.557 | 10.557 | 10.557 | 0.0 | 97.67 Neigh | 0.010334 | 0.010334 | 0.010334 | 0.0 | 0.10 Comm | 0.063773 | 0.063773 | 0.063773 | 0.0 | 0.59 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.01 Other | | 0.177 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146478 ave 146478 max 146478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146478 Ave neighs/atom = 1262.74 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 : 1652371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652371 -3.0393533 -3.0393533 5.3571629 -1.0818653 0.022097888 17.131256 -3.0393533 0 1652400 -3.0394491 -3.0394491 0.23742208 0.70366695 0.17421528 -0.165616 -3.0394491 0 1652500 -3.0394621 -3.0394621 0.10382608 0.25756866 -0.25992611 0.31383569 -3.0394621 0 1652600 -3.0394643 -3.0394643 0.042448082 0.16579356 -0.015080969 -0.023368347 -3.0394643 0 1652700 -3.0394647 -3.0394647 0.12139938 0.059301331 0.18382455 0.12107227 -3.0394647 0 1652800 -3.0394648 -3.0394648 -0.018956484 -0.018508514 0.0020242746 -0.040385212 -3.0394648 0 1652900 -3.0394648 -3.0394648 -0.0010460872 -0.0012963109 -0.0017465516 -9.5399016e-05 -3.0394648 0 1653000 -3.0394648 -3.0394648 -0.00012314695 5.320159e-05 -0.0002635035 -0.00015913894 -3.0394648 0 1653079 -3.0394648 -3.0394648 -2.9825233e-07 -1.788045e-05 2.5927076e-05 -8.9413822e-06 -3.0394648 0 Loop time of 10.8242 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 = -3.03935332073 -3.03946482728 -3.03946482728 Force two-norm initial, final = 0.0243291 5.52205e-08 Force max component initial, final = 0.0235349 3.56312e-08 Final line search alpha, max atom move = 0.5 1.78156e-08 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.569 | 10.569 | 10.569 | 0.0 | 97.64 Neigh | 0.012332 | 0.012332 | 0.012332 | 0.0 | 0.11 Comm | 0.064378 | 0.064378 | 0.064378 | 0.0 | 0.59 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.01 Other | | 0.1774 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146502 ave 146502 max 146502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146502 Ave neighs/atom = 1262.95 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 : 1653079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653079 -3.0383821 -3.0383821 4.2870951 -1.0144421 0.033419792 13.842308 -3.0383821 0 1653100 -3.03845 -3.03845 1.8832755 1.5624333 2.6193868 1.4680065 -3.03845 0 1653200 -3.0384545 -3.0384545 -0.031276227 0.2125028 0.18724914 -0.49358062 -3.0384545 0 1653300 -3.0384555 -3.0384555 -0.13167579 -0.20594966 -0.0055605081 -0.1835172 -3.0384555 0 1653400 -3.0384559 -3.0384559 -0.11399651 -0.13429457 -0.10071987 -0.1069751 -3.0384559 0 1653500 -3.038456 -3.038456 -0.00095274876 -0.0014839661 0.0057502888 -0.007124569 -3.038456 0 1653600 -3.038456 -3.038456 0.006917703 0.0090645255 0.003627178 0.0080614054 -3.038456 0 1653700 -3.038456 -3.038456 -0.00016045334 -0.00036313727 -0.00013223973 1.4016978e-05 -3.038456 0 1653785 -3.038456 -3.038456 -1.8013543e-09 5.444095e-08 -3.0630674e-08 -2.9214339e-08 -3.038456 0 Loop time of 10.803 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 = -3.03838210666 -3.03845602174 -3.03845602174 Force two-norm initial, final = 0.019669 7.63803e-09 Force max component initial, final = 0.0190241 1.69094e-09 Final line search alpha, max atom move = 0.5 8.45469e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.553 | 10.553 | 10.553 | 0.0 | 97.68 Neigh | 0.0081561 | 0.0081561 | 0.0081561 | 0.0 | 0.08 Comm | 0.063845 | 0.063845 | 0.063845 | 0.0 | 0.59 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.01 Other | | 0.1772 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146468 ave 146468 max 146468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146468 Ave neighs/atom = 1262.66 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 : 1653785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653785 -3.0376374 -3.0376374 3.2735458 -0.84783959 0.040599632 10.627877 -3.0376374 0 1653800 -3.0376766 -3.0376766 -0.19605515 -0.21760575 -0.28522705 -0.085332647 -3.0376766 0 1653900 -3.037682 -3.037682 -0.031630117 0.093138059 -0.057688841 -0.13033957 -3.037682 0 1654000 -3.037682 -3.037682 0.040589521 0.018879811 0.063740398 0.039148353 -3.037682 0 1654100 -3.0376821 -3.0376821 -0.00068606056 0.006649713 -0.010199175 0.00149128 -3.0376821 0 1654200 -3.0376821 -3.0376821 -0.0019699026 -0.0010220165 0.00065772797 -0.0055454192 -3.0376821 0 1654300 -3.0376821 -3.0376821 0.00013708901 0.00018556358 0.00016859467 5.7108768e-05 -3.0376821 0 1654400 -3.0376821 -3.0376821 -1.6040723e-06 -2.0105463e-05 -3.7926374e-06 1.9085884e-05 -3.0376821 0 1654491 -3.0376821 -3.0376821 -2.079046e-09 1.2635516e-07 -1.4118391e-07 8.5916084e-09 -3.0376821 0 Loop time of 10.7751 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 = -3.03763741011 -3.03768205578 -3.03768205578 Force two-norm initial, final = 0.0151119 1.20021e-09 Force max component initial, final = 0.0146111 2.44567e-10 Final line search alpha, max atom move = 0.5 1.22283e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.526 | 10.526 | 10.526 | 0.0 | 97.69 Neigh | 0.0082028 | 0.0082028 | 0.0082028 | 0.0 | 0.08 Comm | 0.063506 | 0.063506 | 0.063506 | 0.0 | 0.59 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.01 Other | | 0.1764 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146292 ave 146292 max 146292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146292 Ave neighs/atom = 1261.14 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 : 1654491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654491 -3.0371075 -3.0371075 2.3155101 -0.63085122 0.034090713 7.5432909 -3.0371075 0 1654500 -3.0371252 -3.0371252 0.083156271 2.1522619 -0.26800934 -1.6347838 -3.0371252 0 1654600 -3.0371307 -3.0371307 -0.022546353 -0.066987705 0.005993522 -0.0066448774 -3.0371307 0 1654700 -3.0371308 -3.0371308 -0.0035255675 0.010802521 -0.021908028 0.00052880401 -3.0371308 0 1654800 -3.0371309 -3.0371309 0.0016632034 -0.0024739986 0.0061402137 0.0013233951 -3.0371309 0 1654844 -3.0371309 -3.0371309 -6.1447236e-05 0.00015559541 -0.00026706767 -7.2869447e-05 -3.0371309 0 Loop time of 5.40921 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.03710746692 -3.03713085497 -3.03713085497 Force two-norm initial, final = 0.0107359 5.31926e-07 Force max component initial, final = 0.0103731 3.67318e-07 Final line search alpha, max atom move = 0.5 1.83659e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2847 | 5.2847 | 5.2847 | 0.0 | 97.70 Neigh | 0.0040061 | 0.0040061 | 0.0040061 | 0.0 | 0.07 Comm | 0.031879 | 0.031879 | 0.031879 | 0.0 | 0.59 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Other | | 0.08817 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146333 ave 146333 max 146333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146333 Ave neighs/atom = 1261.49 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654844 -3.0367843 -3.0367843 1.3985163 -0.40202602 0.010492106 4.5870828 -3.0367843 0 1654900 -3.0367934 -3.0367934 0.23991546 0.25591851 0.31008635 0.15374153 -3.0367934 0 1655000 -3.0367936 -3.0367936 -0.060799367 -0.062898955 -0.12347965 0.0039805004 -3.0367936 0 1655100 -3.0367937 -3.0367937 -0.0033329904 -0.0012277854 -0.0054599808 -0.0033112051 -3.0367937 0 1655199 -3.0367937 -3.0367937 -1.4012737e-07 3.2772331e-06 1.9998695e-05 -2.369631e-05 -3.0367937 0 Loop time of 5.41718 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 = -3.03678425724 -3.03679365755 -3.03679365755 Force two-norm initial, final = 0.00654447 2.63645e-07 Force max component initial, final = 0.00630908 6.74133e-08 Final line search alpha, max atom move = 0.5 3.37067e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2967 | 5.2967 | 5.2967 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031613 | 0.031613 | 0.031613 | 0.0 | 0.58 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Other | | 0.08847 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146277 ave 146277 max 146277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146277 Ave neighs/atom = 1261.01 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 : 1655199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655199 -3.0366627 -3.0366627 0.53899999 -0.1463009 0.014905113 1.7483957 -3.0366627 0 1655200 -3.0366628 -3.0366628 -0.34795561 -0.41661598 -0.37722132 -0.25002952 -3.0366628 0 1655300 -3.0366648 -3.0366648 0.022990912 0.013182469 -0.096810596 0.15260086 -3.0366648 0 1655400 -3.0366649 -3.0366649 0.011245934 0.021510949 0.038610795 -0.026383942 -3.0366649 0 1655500 -3.0366649 -3.0366649 -0.025787768 -0.039848715 -0.05234334 0.014828751 -3.0366649 0 1655600 -3.0366649 -3.0366649 0.0055011343 0.0086351501 0.0019272141 0.0059410388 -3.0366649 0 1655700 -3.0366649 -3.0366649 0.0049570539 0.0025632058 0.0085658031 0.0037421527 -3.0366649 0 1655800 -3.0366649 -3.0366649 6.7832823e-05 0.00029076009 -0.00012216113 3.489951e-05 -3.0366649 0 1655900 -3.0366649 -3.0366649 -2.1500716e-05 -8.392005e-05 0.00010869788 -8.9279975e-05 -3.0366649 0 1655905 -3.0366649 -3.0366649 -1.756809e-08 -3.2107154e-07 4.8219696e-08 2.2014757e-07 -3.0366649 0 Loop time of 10.7756 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 = -3.03666268031 -3.03666490856 -3.03666490856 Force two-norm initial, final = 0.00254095 5.04852e-08 Force max component initial, final = 0.00240502 1.05377e-08 Final line search alpha, max atom move = 0.5 5.26885e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.534 | 10.534 | 10.534 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063175 | 0.063175 | 0.063175 | 0.0 | 0.59 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.01 Other | | 0.1778 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146254 ave 146254 max 146254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146254 Ave neighs/atom = 1260.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655905 -3.036741 -3.036741 -0.32332178 0.090287845 -0.024819014 -1.0354342 -3.036741 0 1656000 -3.0367424 -3.0367424 0.019891898 -0.0039071673 0.071564912 -0.0079820523 -3.0367424 0 1656100 -3.0367424 -3.0367424 0.021253075 0.066614029 0.018245073 -0.021099876 -3.0367424 0 1656200 -3.0367424 -3.0367424 0.014176522 0.05021801 -0.023680423 0.015991979 -3.0367424 0 1656300 -3.0367424 -3.0367424 -0.0091960071 -0.0075670006 -0.0089206646 -0.011100356 -3.0367424 0 1656400 -3.0367424 -3.0367424 0.0016139288 0.0016095134 0.0013654129 0.00186686 -3.0367424 0 1656500 -3.0367424 -3.0367424 -3.9712549e-06 -3.424722e-06 -4.0787263e-06 -4.4103163e-06 -3.0367424 0 1656600 -3.0367424 -3.0367424 8.3737488e-08 7.4073328e-08 6.6374896e-08 1.1076424e-07 -3.0367424 0 1656616 -3.0367424 -3.0367424 2.3010368e-09 -9.7509529e-09 -1.8761021e-08 3.5415085e-08 -3.0367424 0 Loop time of 10.8559 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 = -3.0367410251 -3.03674244401 -3.03674244401 Force two-norm initial, final = 0.00155918 1.37142e-10 Force max component initial, final = 0.00142436 4.87176e-11 Final line search alpha, max atom move = 0.5 2.43588e-11 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.614 | 10.614 | 10.614 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063636 | 0.063636 | 0.063636 | 0.0 | 0.59 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.01 Other | | 0.1775 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146165 ave 146165 max 146165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146165 Ave neighs/atom = 1260.04 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 : 1656616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656616 -3.0370207 -3.0370207 -1.1314351 0.33719126 -0.025191919 -3.7063047 -3.0370207 0 1656700 -3.0370274 -3.0370274 -0.044761379 -0.084776608 -0.051676823 0.0021692924 -3.0370274 0 1656800 -3.0370274 -3.0370274 0.12700552 0.11173835 0.13400389 0.13527431 -3.0370274 0 1656900 -3.0370275 -3.0370275 -0.00019725586 -4.4300374e-05 -0.00016371912 -0.0003837481 -3.0370275 0 1656971 -3.0370275 -3.0370275 -7.3498039e-08 -3.8336554e-05 4.0305899e-05 -2.1898389e-06 -3.0370275 0 Loop time of 5.40032 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 = -3.03702066353 -3.03702745298 -3.03702745298 Force two-norm initial, final = 0.0052944 9.66504e-08 Force max component initial, final = 0.00509833 5.54393e-08 Final line search alpha, max atom move = 0.5 2.77196e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2793 | 5.2793 | 5.2793 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031808 | 0.031808 | 0.031808 | 0.0 | 0.59 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.00 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Other | | 0.08881 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146204 ave 146204 max 146204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146204 Ave neighs/atom = 1260.38 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 : 1656971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656971 -3.0375063 -3.0375063 -1.9571741 0.54121252 -0.049271878 -6.3634629 -3.0375063 0 1657000 -3.0375223 -3.0375223 -0.46495043 -0.48806329 -0.74348549 -0.16330252 -3.0375223 0 1657100 -3.0375243 -3.0375243 -0.25624874 -0.13836471 -0.26158944 -0.36879208 -3.0375243 0 1657200 -3.0375247 -3.0375247 0.0053856468 0.0047389528 0.051798285 -0.040380297 -3.0375247 0 1657300 -3.0375247 -3.0375247 0.037432009 0.058376033 0.033347052 0.020572942 -3.0375247 0 1657400 -3.0375247 -3.0375247 -0.0027549773 -0.0026796105 -0.0044819285 -0.0011033929 -3.0375247 0 1657474 -3.0375247 -3.0375247 -0.00012175917 -7.3307137e-05 -9.718964e-05 -0.00019478072 -3.0375247 0 Loop time of 7.67226 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 = -3.03750634963 -3.03752471005 -3.03752471005 Force two-norm initial, final = 0.00905676 3.41414e-07 Force max component initial, final = 0.00875262 2.6791e-07 Final line search alpha, max atom move = 0.5 1.33955e-07 Iterations, force evaluations = 503 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4965 | 7.4965 | 7.4965 | 0.0 | 97.71 Neigh | 0.004065 | 0.004065 | 0.004065 | 0.0 | 0.05 Comm | 0.045212 | 0.045212 | 0.045212 | 0.0 | 0.59 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.01 Other | | 0.1258 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146268 ave 146268 max 146268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146268 Ave neighs/atom = 1260.93 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657474 -3.0382059 -3.0382059 -2.7702809 0.70972749 -0.051910708 -8.9686595 -3.0382059 0 1657500 -3.0382398 -3.0382398 -0.46947238 -0.51329263 -0.58150498 -0.31361954 -3.0382398 0 1657600 -3.0382421 -3.0382421 0.015812462 0.025199103 -0.02421853 0.046456813 -3.0382421 0 1657700 -3.0382421 -3.0382421 0.0088357021 0.0081613845 0.010258893 0.008086829 -3.0382421 0 1657800 -3.0382421 -3.0382421 0.00038826076 0.00088984568 0.00082856695 -0.00055363037 -3.0382421 0 1657900 -3.0382421 -3.0382421 0.0004843303 0.00064084717 7.3892431e-05 0.00073825131 -3.0382421 0 1658000 -3.0382421 -3.0382421 0.00014650528 0.0004955307 7.9227646e-05 -0.0001352425 -3.0382421 0 1658100 -3.0382421 -3.0382421 -0.00014314554 -0.00015491069 -4.8159641e-05 -0.00022636628 -3.0382421 0 1658180 -3.0382421 -3.0382421 5.9124222e-11 6.2586024e-08 -2.3923115e-08 -3.8485536e-08 -3.0382421 0 Loop time of 10.7699 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 = -3.03820590849 -3.03824211364 -3.03824211364 Force two-norm initial, final = 0.0127497 6.85845e-09 Force max component initial, final = 0.0123339 1.46782e-09 Final line search alpha, max atom move = 0.5 7.33909e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.525 | 10.525 | 10.525 | 0.0 | 97.72 Neigh | 0.004101 | 0.004101 | 0.004101 | 0.0 | 0.04 Comm | 0.063381 | 0.063381 | 0.063381 | 0.0 | 0.59 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.01 Other | | 0.1769 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146588 ave 146588 max 146588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146588 Ave neighs/atom = 1263.69 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 : 1658180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658180 -3.0391304 -3.0391304 -3.5889601 0.83407282 -0.054357094 -11.546596 -3.0391304 0 1658200 -3.0391822 -3.0391822 -1.3224537 -1.2266636 -1.3489828 -1.3917145 -3.0391822 0 1658300 -3.03919 -3.03919 -0.29523847 -0.14919535 -0.35220471 -0.38431534 -3.03919 0 1658400 -3.0391909 -3.0391909 -0.065413131 -0.02245361 -0.16272992 -0.011055862 -3.0391909 0 1658500 -3.039191 -3.039191 0.010954019 -0.02132672 0.022338302 0.031850475 -3.039191 0 1658600 -3.039191 -3.039191 0.041736142 0.056142875 0.059709041 0.0093565118 -3.039191 0 1658700 -3.039191 -3.039191 -0.0043989085 -0.00661314 -0.0077102659 0.0011266804 -3.039191 0 1658800 -3.039191 -3.039191 0.00054394768 0.00074574155 0.0006841276 0.00020197388 -3.039191 0 1658884 -3.039191 -3.039191 -2.1025193e-05 2.7761911e-05 4.9906524e-06 -9.5828144e-05 -3.039191 0 Loop time of 10.7557 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 = -3.03913040415 -3.03919098544 -3.03919098544 Force two-norm initial, final = 0.0164026 2.03102e-07 Force max component initial, final = 0.0158753 1.31752e-07 Final line search alpha, max atom move = 0.5 6.58762e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.511 | 10.511 | 10.511 | 0.0 | 97.73 Neigh | 0.0040641 | 0.0040641 | 0.0040641 | 0.0 | 0.04 Comm | 0.063267 | 0.063267 | 0.063267 | 0.0 | 0.59 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.01 Other | | 0.176 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146673 ave 146673 max 146673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146673 Ave neighs/atom = 1264.42 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 : 1658884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658884 -3.0402929 -3.0402929 -4.4183903 0.87194828 -0.04762954 -14.07949 -3.0402929 0 1658900 -3.0403724 -3.0403724 1.7366198 2.69986 -1.1114661 3.6214654 -3.0403724 0 1659000 -3.0403844 -3.0403844 -0.2629448 -0.17911427 -0.53687255 -0.072847592 -3.0403844 0 1659100 -3.0403845 -3.0403845 -0.12968633 -0.16315221 -0.22532385 -0.00058294237 -3.0403845 0 1659200 -3.0403846 -3.0403846 0.00010613108 -0.0051564015 0.0012044786 0.0042703161 -3.0403846 0 1659246 -3.0403846 -3.0403846 -1.0588266e-06 -9.091217e-06 -2.4473822e-05 3.0388559e-05 -3.0403846 0 Loop time of 5.53265 on 1 procs for 362 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 = -3.04029293478 -3.04038457594 -3.04038457594 Force two-norm initial, final = 0.0199878 2.67534e-07 Force max component initial, final = 0.0193518 6.83808e-08 Final line search alpha, max atom move = 0.5 3.41904e-08 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4053 | 5.4053 | 5.4053 | 0.0 | 97.70 Neigh | 0.004071 | 0.004071 | 0.004071 | 0.0 | 0.07 Comm | 0.032467 | 0.032467 | 0.032467 | 0.0 | 0.59 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Other | | 0.0904 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146763 ave 146763 max 146763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146763 Ave neighs/atom = 1265.2 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659246 -3.041707 -3.041707 -5.2332476 0.86198803 -0.0087070907 -16.553024 -3.041707 0 1659300 -3.0418329 -3.0418329 -0.23509388 -0.24278695 -0.40607491 -0.05641978 -3.0418329 0 1659400 -3.0418347 -3.0418347 -0.054858542 -0.13054428 -0.20019809 0.16616674 -3.0418347 0 1659500 -3.0418355 -3.0418355 0.012743333 -0.064408825 0.24592302 -0.1432842 -3.0418355 0 1659600 -3.0418359 -3.0418359 5.3015334e-05 0.0028785287 0.0011268535 -0.0038463362 -3.0418359 0 1659700 -3.0418363 -3.0418363 0.024941863 0.033236438 0.021425714 0.020163437 -3.0418363 0 1659800 -3.0418363 -3.0418363 0.0063330906 -0.0028870017 -0.0014190441 0.023305318 -3.0418363 0 1659900 -3.0418363 -3.0418363 -0.002925862 -0.0061417692 -0.0036985207 0.0010627039 -3.0418363 0 1659952 -3.0418363 -3.0418363 -2.8960053e-06 3.1207682e-06 -6.0030904e-06 -5.8056936e-06 -3.0418363 0 Loop time of 10.7639 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 = -3.04170700576 -3.04183630199 -3.04183630199 Force two-norm initial, final = 0.0234896 4.74092e-07 Force max component initial, final = 0.0227429 1.25466e-07 Final line search alpha, max atom move = 0.5 6.27331e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.514 | 10.514 | 10.514 | 0.0 | 97.68 Neigh | 0.0082304 | 0.0082304 | 0.0082304 | 0.0 | 0.08 Comm | 0.063507 | 0.063507 | 0.063507 | 0.0 | 0.59 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.01 Other | | 0.1773 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146608 ave 146608 max 146608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146608 Ave neighs/atom = 1263.86 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 : 1659952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659952 -3.0433846 -3.0433846 -6.0851539 0.69051083 0.019279669 -18.965252 -3.0433846 0 1660000 -3.0435454 -3.0435454 -1.0069845 -0.73823498 -1.4531493 -0.82956926 -3.0435454 0 1660100 -3.0435556 -3.0435556 0.46428853 0.50913085 -0.05041529 0.93415004 -3.0435556 0 1660200 -3.0435573 -3.0435573 -0.019821923 -0.04706483 0.11367806 -0.12607899 -3.0435573 0 1660300 -3.0435574 -3.0435574 -0.057356865 -0.056078207 -0.10517761 -0.010814783 -3.0435574 0 1660400 -3.0435575 -3.0435575 0.015716315 0.010848768 0.020861109 0.015439067 -3.0435575 0 1660500 -3.0435575 -3.0435575 -0.0012713468 -0.00039747631 -0.0023231474 -0.0010934167 -3.0435575 0 1660600 -3.0435575 -3.0435575 7.403215e-05 -1.444747e-05 0.00018739727 4.9146645e-05 -3.0435575 0 1660700 -3.0435575 -3.0435575 -1.358966e-06 -1.074725e-05 -8.3579037e-06 1.5028256e-05 -3.0435575 0 1660800 -3.0435575 -3.0435575 2.0770979e-06 7.5548659e-07 1.7945753e-06 3.6812318e-06 -3.0435575 0 1660900 -3.0435575 -3.0435575 -5.6844049e-09 -5.0378421e-08 -5.0988806e-08 8.4314012e-08 -3.0435575 0 1661000 -3.0435575 -3.0435575 -4.4918685e-09 -5.0036257e-09 -5.3964169e-09 -3.0755628e-09 -3.0435575 0 1661069 -3.0435575 -3.0435575 3.7650377e-09 7.6953217e-09 -3.8951971e-10 3.989311e-09 -3.0435575 0 Loop time of 17.049 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.04338455409 -3.04355752495 -3.04355752495 Force two-norm initial, final = 0.0268969 1.19439e-11 Force max component initial, final = 0.0260456 1.05621e-11 Final line search alpha, max atom move = 1 1.05621e-11 Iterations, force evaluations = 1117 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.66 | 16.66 | 16.66 | 0.0 | 97.72 Neigh | 0.0081301 | 0.0081301 | 0.0081301 | 0.0 | 0.05 Comm | 0.10064 | 0.10064 | 0.10064 | 0.0 | 0.59 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.01 Other | | 0.2792 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146629 ave 146629 max 146629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146629 Ave neighs/atom = 1264.04 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 : 1661069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661069 -3.0453314 -3.0453314 -6.887709 0.3766731 0.12322696 -21.163027 -3.0453314 0 1661100 -3.0455365 -3.0455365 1.2762233 1.2450212 1.5684203 1.0152284 -3.0455365 0 1661200 -3.0455514 -3.0455514 0.41045756 0.50084773 0.65531933 0.07520562 -3.0455514 0 1661300 -3.0455517 -3.0455517 -0.023183381 -0.03294323 -0.049373948 0.012767036 -3.0455517 0 1661400 -3.0455517 -3.0455517 0.00044374951 0.00063159982 0.001197174 -0.00049752527 -3.0455517 0 1661443 -3.0455517 -3.0455517 1.5103831e-05 1.7494368e-05 4.6482993e-06 2.3168826e-05 -3.0455517 0 Loop time of 5.6868 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.04533140414 -3.0455517144 -3.0455517144 Force two-norm initial, final = 0.0300069 4.58263e-07 Force max component initial, final = 0.029049 1.19981e-07 Final line search alpha, max atom move = 0.5 5.99907e-08 Iterations, force evaluations = 374 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5471 | 5.5471 | 5.5471 | 0.0 | 97.54 Neigh | 0.012211 | 0.012211 | 0.012211 | 0.0 | 0.21 Comm | 0.034302 | 0.034302 | 0.034302 | 0.0 | 0.60 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Other | | 0.09272 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146797 ave 146797 max 146797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146797 Ave neighs/atom = 1265.49 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 : 1661443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661443 -3.0475372 -3.0475372 -7.6166501 -0.12321503 0.29995812 -23.026693 -3.0475372 0 1661500 -3.0477958 -3.0477958 0.13499295 0.2512587 0.207611 -0.053890863 -3.0477958 0 1661600 -3.0478039 -3.0478039 -0.012869303 -0.03428806 -0.003994714 -0.00032513593 -3.0478039 0 1661700 -3.0478039 -3.0478039 -0.001162371 -0.0033686172 -0.00094627837 0.00082778244 -3.0478039 0 1661797 -3.0478039 -3.0478039 -5.3427618e-05 -3.0313226e-05 -0.00010741156 -2.2558072e-05 -3.0478039 0 Loop time of 5.41461 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 = -3.04753721014 -3.04780392025 -3.04780392025 Force two-norm initial, final = 0.0326554 1.76015e-07 Force max component initial, final = 0.0315892 1.47272e-07 Final line search alpha, max atom move = 0.5 7.36358e-08 Iterations, force evaluations = 354 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2785 | 5.2785 | 5.2785 | 0.0 | 97.49 Neigh | 0.014377 | 0.014377 | 0.014377 | 0.0 | 0.27 Comm | 0.032602 | 0.032602 | 0.032602 | 0.0 | 0.60 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Other | | 0.08868 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146992 ave 146992 max 146992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146992 Ave neighs/atom = 1267.17 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661797 -3.0499624 -3.0499624 -8.1503899 -0.81824524 0.60069075 -24.233615 -3.0499624 0 1661800 -3.0499995 -3.0499995 4.823629 -5.2714426 -9.4432787 29.185608 -3.0499995 0 1661900 -3.0502551 -3.0502551 -0.019344322 -0.39301024 1.0193163 -0.68433903 -3.0502551 0 1662000 -3.0502644 -3.0502644 -0.12430317 -0.12691587 0.17224943 -0.41824308 -3.0502644 0 1662100 -3.050265 -3.050265 -0.054025677 -0.12280896 0.017235531 -0.056503604 -3.050265 0 1662200 -3.0502651 -3.0502651 -0.01345381 -0.019993485 -0.010354463 -0.010013484 -3.0502651 0 1662300 -3.0502651 -3.0502651 -0.00030885016 -0.013305519 -0.020241725 0.032620693 -3.0502651 0 1662400 -3.0502651 -3.0502651 -0.00025067777 -0.00011191879 -0.00014018059 -0.00049993393 -3.0502651 0 1662500 -3.0502651 -3.0502651 -8.4664564e-07 -4.7373242e-06 -5.1401512e-06 7.3375384e-06 -3.0502651 0 1662501 -3.0502651 -3.0502651 -8.4664564e-07 -4.7373242e-06 -5.1401512e-06 7.3375384e-06 -3.0502651 0 Loop time of 10.8073 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 = -3.04996236738 -3.05026514384 -3.05026514384 Force two-norm initial, final = 0.0344077 2.86631e-08 Force max component initial, final = 0.0332245 1.00605e-08 Final line search alpha, max atom move = 0.5 5.03024e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.545 | 10.545 | 10.545 | 0.0 | 97.57 Neigh | 0.020091 | 0.020091 | 0.020091 | 0.0 | 0.19 Comm | 0.064119 | 0.064119 | 0.064119 | 0.0 | 0.59 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.01 Other | | 0.1772 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147193 ave 147193 max 147193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147193 Ave neighs/atom = 1268.91 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 : 1662501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662501 -3.0525155 -3.0525155 -8.3881249 -1.7646254 1.078408 -24.478157 -3.0525155 0 1662600 -3.0528292 -3.0528292 -0.011443461 -0.23699146 0.049527649 0.15313343 -3.0528292 0 1662700 -3.0528304 -3.0528304 -0.12878188 -0.023256997 -0.14793466 -0.21515398 -3.0528304 0 1662800 -3.0528304 -3.0528304 0.0006029086 -0.00087350302 0.00099279549 0.0016894333 -3.0528304 0 1662860 -3.0528304 -3.0528304 -3.5227404e-05 -2.7485273e-05 -3.8900214e-05 -3.9296724e-05 -3.0528304 0 Loop time of 5.53571 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 = -3.05251549393 -3.05283042027 -3.05283042027 Force two-norm initial, final = 0.0348568 3.31467e-07 Force max component initial, final = 0.0335385 6.56484e-08 Final line search alpha, max atom move = 0.5 3.28242e-08 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3918 | 5.3918 | 5.3918 | 0.0 | 97.40 Neigh | 0.020333 | 0.020333 | 0.020333 | 0.0 | 0.37 Comm | 0.033141 | 0.033141 | 0.033141 | 0.0 | 0.60 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Other | | 0.09005 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147149 ave 147149 max 147149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147149 Ave neighs/atom = 1268.53 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 : 1662860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662860 -3.0550312 -3.0550312 -8.0938467 -2.9357688 1.8003 -23.146071 -3.0550312 0 1662900 -3.0552883 -3.0552883 1.3747589 2.4718788 0.68003918 0.9723588 -3.0552883 0 1663000 -3.0553121 -3.0553121 -0.39616381 -0.13989552 -1.2118217 0.1632258 -3.0553121 0 1663100 -3.0553175 -3.0553175 -0.062061676 -0.26238515 0.15132657 -0.075126454 -3.0553175 0 1663200 -3.0553183 -3.0553183 0.16100099 0.22506176 0.19376894 0.064172263 -3.0553183 0 1663300 -3.0553185 -3.0553185 -0.038233804 -0.059169596 -0.0054952529 -0.050036561 -3.0553185 0 1663400 -3.0553185 -3.0553185 -0.01034707 -0.009420657 -0.028204556 0.0065840032 -3.0553185 0 1663500 -3.0553185 -3.0553185 0.0087350468 0.018658058 0.006360646 0.0011864368 -3.0553185 0 1663600 -3.0553185 -3.0553185 0.00075361591 0.0015440008 -0.00045888131 0.0011757282 -3.0553185 0 1663700 -3.0553185 -3.0553185 -0.0011573491 -0.0017553637 -0.00058700634 -0.0011296773 -3.0553185 0 1663795 -3.0553185 -3.0553185 -5.1963505e-05 0.0002099528 -0.00059416602 0.0002283227 -3.0553185 0 Loop time of 14.3861 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 = -3.05503123509 -3.05531853451 -3.05531853451 Force two-norm initial, final = 0.0332116 9.32183e-07 Force max component initial, final = 0.0316936 8.13091e-07 Final line search alpha, max atom move = 1 8.13091e-07 Iterations, force evaluations = 935 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.036 | 14.036 | 14.036 | 0.0 | 97.56 Neigh | 0.028265 | 0.028265 | 0.028265 | 0.0 | 0.20 Comm | 0.085351 | 0.085351 | 0.085351 | 0.0 | 0.59 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.01 Other | | 0.2358 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 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 : 1663795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663795 -3.0572604 -3.0572604 -7.0929353 -4.2417692 2.7983092 -19.835346 -3.0572604 0 1663800 -3.0574011 -3.0574011 4.4489538 11.148848 6.0678378 -3.8698246 -3.0574011 0 1663900 -3.0574683 -3.0574683 0.06636607 0.83850858 0.56623716 -1.2056475 -3.0574683 0 1664000 -3.0574747 -3.0574747 0.15187445 -0.12650832 0.35009218 0.23203948 -3.0574747 0 1664100 -3.0574751 -3.0574751 0.027807369 -0.05898473 0.11700503 0.025401806 -3.0574751 0 1664200 -3.0574753 -3.0574753 0.031358304 0.046245459 0.035508509 0.012320943 -3.0574753 0 1664300 -3.0574753 -3.0574753 -0.0041228204 -0.0069636862 -0.0069289638 0.0015241888 -3.0574753 0 1664400 -3.0574753 -3.0574753 0.00034534776 0.00061561746 0.0011049523 -0.00068452643 -3.0574753 0 1664500 -3.0574753 -3.0574753 9.013156e-06 -0.00017458142 0.00018677078 1.485011e-05 -3.0574753 0 1664504 -3.0574753 -3.0574753 -3.2970801e-05 -2.9790066e-05 -3.617613e-05 -3.2946205e-05 -3.0574753 0 Loop time of 10.8992 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 = -3.05726039273 -3.05747531187 -3.05747531187 Force two-norm initial, final = 0.0290447 1.15749e-07 Force max component initial, final = 0.0271448 4.94782e-08 Final line search alpha, max atom move = 0.5 2.47391e-08 Iterations, force evaluations = 709 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.638 | 10.638 | 10.638 | 0.0 | 97.60 Neigh | 0.018332 | 0.018332 | 0.018332 | 0.0 | 0.17 Comm | 0.064851 | 0.064851 | 0.064851 | 0.0 | 0.60 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.01 Other | | 0.1774 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147386 ave 147386 max 147386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147386 Ave neighs/atom = 1270.57 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 : 1664504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664504 -3.0589127 -3.0589127 -5.1845507 -5.3272388 4.0467473 -14.273161 -3.0589127 0 1664600 -3.0590297 -3.0590297 0.09082067 0.12904908 9.107245e-05 0.14332186 -3.0590297 0 1664700 -3.0590302 -3.0590302 0.013863398 0.049928075 0.033960102 -0.042297982 -3.0590302 0 1664800 -3.0590303 -3.0590303 0.0061550434 0.0078238041 -0.0053248051 0.015966131 -3.0590303 0 1664900 -3.0590303 -3.0590303 -0.00036184418 0.0062931938 -0.0015451194 -0.005833607 -3.0590303 0 1665000 -3.0590303 -3.0590303 -0.001343092 -0.0017466419 -0.0017674291 -0.00051520506 -3.0590303 0 1665062 -3.0590303 -3.0590303 -0.00013177944 6.0514303e-06 -0.00023171189 -0.00016967784 -3.0590303 0 Loop time of 8.56368 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 = -3.05891274018 -3.05903028551 -3.05903028551 Force two-norm initial, final = 0.0223089 4.39922e-07 Force max component initial, final = 0.0195237 3.16783e-07 Final line search alpha, max atom move = 1 3.16783e-07 Iterations, force evaluations = 558 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3614 | 8.3614 | 8.3614 | 0.0 | 97.64 Neigh | 0.011921 | 0.011921 | 0.011921 | 0.0 | 0.14 Comm | 0.050316 | 0.050316 | 0.050316 | 0.0 | 0.59 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.01 Other | | 0.1394 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147602 ave 147602 max 147602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147602 Ave neighs/atom = 1272.43 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 : 1665062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665062 -3.0597696 -3.0597696 -2.6852319 -6.0722874 5.2730093 -7.2564176 -3.0597696 0 1665100 -3.0598065 -3.0598065 0.39398441 0.50719075 0.51893963 0.15582284 -3.0598065 0 1665200 -3.0598082 -3.0598082 0.39855305 0.4722697 0.48446416 0.2389253 -3.0598082 0 1665300 -3.0598085 -3.0598085 0.074459356 0.089644825 0.089542481 0.044190761 -3.0598085 0 1665400 -3.0598086 -3.0598086 0.13031515 0.17191768 0.1666782 0.052349568 -3.0598086 0 1665500 -3.0598087 -3.0598087 0.01622708 0.033636937 -0.0019647276 0.017009029 -3.0598087 0 1665600 -3.0598087 -3.0598087 -0.00078849501 -0.0016430349 -6.0177614e-06 -0.00071643235 -3.0598087 0 1665700 -3.0598087 -3.0598087 -2.1091948e-05 -5.501201e-05 1.3211086e-05 -2.147492e-05 -3.0598087 0 1665766 -3.0598087 -3.0598087 1.6415364e-06 2.8354961e-06 5.1823382e-07 1.5708793e-06 -3.0598087 0 Loop time of 10.8112 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 = -3.05976956187 -3.05980869183 -3.05980869183 Force two-norm initial, final = 0.0151733 6.08311e-09 Force max component initial, final = 0.00992256 3.87749e-09 Final line search alpha, max atom move = 0.5 1.93875e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.563 | 10.563 | 10.563 | 0.0 | 97.71 Neigh | 0.0080166 | 0.0080166 | 0.0080166 | 0.0 | 0.07 Comm | 0.063251 | 0.063251 | 0.063251 | 0.0 | 0.59 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.01 Other | | 0.1756 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147178 ave 147178 max 147178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147178 Ave neighs/atom = 1268.78 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 : 1665766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665766 -3.0598105 -3.0598105 0.0027774583 -6.1723333 6.2099572 -0.029291583 -3.0598105 0 1665800 -3.0598189 -3.0598189 -0.55558516 -0.33641573 -0.26316441 -1.0671754 -3.0598189 0 1665900 -3.0598199 -3.0598199 0.16329204 0.1833789 0.17735418 0.12914304 -3.0598199 0 1666000 -3.0598201 -3.0598201 -0.063065195 -0.072023101 -0.17066859 0.053496111 -3.0598201 0 1666100 -3.0598202 -3.0598202 0.0051274002 0.10377453 -0.011707533 -0.076684793 -3.0598202 0 1666200 -3.0598203 -3.0598203 -0.0082791196 -0.016362919 0.0044541729 -0.012928613 -3.0598203 0 1666300 -3.0598203 -3.0598203 0.0079983513 0.014155102 0.012873796 -0.0030338448 -3.0598203 0 1666400 -3.0598203 -3.0598203 -0.0007526267 0.0016819409 0.00010315746 -0.0040429784 -3.0598203 0 1666500 -3.0598203 -3.0598203 8.5192008e-05 -7.9260618e-05 4.3749181e-06 0.00033046172 -3.0598203 0 1666600 -3.0598203 -3.0598203 0.00015031181 0.00022424255 -0.00033838211 0.00056507498 -3.0598203 0 1666700 -3.0598203 -3.0598203 -5.114741e-06 -5.2867422e-05 -5.1930754e-06 4.2716275e-05 -3.0598203 0 1666800 -3.0598203 -3.0598203 -1.7590559e-06 -2.1791728e-05 7.2653054e-07 1.5788029e-05 -3.0598203 0 1666823 -3.0598203 -3.0598203 -3.2285398e-08 -4.303982e-09 -1.0747273e-07 1.4920516e-08 -3.0598203 0 Loop time of 16.2148 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 = -3.05981051769 -3.05982027118 -3.05982027118 Force two-norm initial, final = 0.0120684 1.44923e-08 Force max component initial, final = 0.00849026 3.82204e-09 Final line search alpha, max atom move = 0.5 1.91102e-09 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.855 | 15.855 | 15.855 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094163 | 0.094163 | 0.094163 | 0.0 | 0.58 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.01 Other | | 0.2642 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147170 ave 147170 max 147170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147170 Ave neighs/atom = 1268.71 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 : 1666823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666823 -3.0592256 -3.0592256 2.1674382 -5.7552484 6.5529773 5.7045857 -3.0592256 0 1666900 -3.0592461 -3.0592461 0.040956957 0.013839709 0.045657985 0.063373176 -3.0592461 0 1667000 -3.0592462 -3.0592462 0.016750723 0.098206286 -0.042731431 -0.005222686 -3.0592462 0 1667100 -3.0592462 -3.0592462 0.0038374617 0.003492787 0.0042828443 0.0037367539 -3.0592462 0 1667176 -3.0592462 -3.0592462 1.2904731e-05 6.4902628e-05 -4.8025432e-05 2.1836998e-05 -3.0592462 0 Loop time of 5.44644 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05922561232 -3.05924623405 -3.05924623405 Force two-norm initial, final = 0.0144606 3.73384e-07 Force max component initial, final = 0.00895922 9.30391e-08 Final line search alpha, max atom move = 0.5 4.65196e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3216 | 5.3216 | 5.3216 | 0.0 | 97.71 Neigh | 0.0040181 | 0.0040181 | 0.0040181 | 0.0 | 0.07 Comm | 0.031806 | 0.031806 | 0.031806 | 0.0 | 0.58 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.01 Other | | 0.08853 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147298 ave 147298 max 147298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147298 Ave neighs/atom = 1269.81 Neighbor list builds = 2 Dangerous builds = 2 All done Total wall time: 10:07:34 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.22619 4.22619 4.22619 Created orthogonal box = (0 0 0) to (5.176 2.98837 141.519) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.90133 5.97673 7.31997 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 = 18 ghost atom cutoff = 18 binsize = 9, bins = 1 1 16 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) = 5.061 | 5.061 | 5.061 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -3.0054492 -3.0054492 195.13269 -15.669565 -15.669565 616.73719 -3.0054492 0 100 -3.0510893 -3.0510893 -2.5857074 -5.0437295 -5.7331762 3.0197836 -3.0510893 0 200 -3.051515 -3.051515 -1.9806066 2.9543339 -0.53177886 -8.364375 -3.051515 0 300 -3.0515508 -3.0515508 0.60323654 0.45238922 1.0280186 0.32930175 -3.0515508 0 400 -3.0515662 -3.0515662 -0.54620296 -0.77228839 -0.68227805 -0.18404244 -3.0515662 0 500 -3.0515667 -3.0515667 0.0036326565 0.0088330797 -0.0025867299 0.0046516196 -3.0515667 0 600 -3.0515667 -3.0515667 -0.010600087 0.026007768 -0.017611474 -0.040196553 -3.0515667 0 700 -3.0521242 -3.0521242 -14.163409 -12.088654 -23.826653 -6.5749193 -3.0521242 0 800 -3.0587422 -3.0587422 -0.44672155 19.475837 -21.512616 0.69661441 -3.0587422 0 900 -3.0612168 -3.0612168 -3.6018994 -4.7628787 -4.8447735 -1.1980459 -3.0612168 0 1000 -3.0615824 -3.0615824 -2.1528211 -1.0772358 -6.4529523 1.0717249 -3.0615824 0 1100 -3.0621482 -3.0621482 -0.57173705 -3.3560571 -1.3103719 2.9512179 -3.0621482 0 1200 -3.0623372 -3.0623372 2.4511009 0.2100598 5.7322494 1.4109935 -3.0623372 0 1300 -3.062477 -3.062477 0.22845657 -0.20001173 0.56357309 0.32180835 -3.062477 0 1400 -3.0625271 -3.0625271 -3.200387 -3.4663401 -3.2084429 -2.9263781 -3.0625271 0 1500 -3.0625843 -3.0625843 0.12246075 -0.068856016 0.18507363 0.25116464 -3.0625843 0 1600 -3.0625894 -3.0625894 0.36652203 0.77550918 -0.19233642 0.51639334 -3.0625894 0 1700 -3.0625955 -3.0625955 0.1352946 0.189246 0.16443155 0.052206253 -3.0625955 0 1800 -3.0625979 -3.0625979 -0.056398117 -0.14019408 -0.00022458359 -0.028775691 -3.0625979 0 1900 -3.0626003 -3.0626003 0.0096034683 -0.079231159 0.18557581 -0.077534243 -3.0626003 0 2000 -3.0626008 -3.0626008 0.061402196 -0.10420517 -0.04663387 0.33504563 -3.0626008 0 2100 -3.0626012 -3.0626012 -0.0071388002 -0.053187479 0.090051977 -0.058280898 -3.0626012 0 2200 -3.0626014 -3.0626014 0.03684359 -0.033169976 0.0080422606 0.13565849 -3.0626014 0 2300 -3.0626014 -3.0626014 -0.078226802 -0.1459487 -0.13586581 0.047134097 -3.0626014 0 2400 -3.0626015 -3.0626015 -0.092678337 -0.068240204 -0.066976074 -0.14281873 -3.0626015 0 2500 -3.0626015 -3.0626015 0.061229271 0.10377683 -0.011730086 0.091641069 -3.0626015 0 2600 -3.0626016 -3.0626016 -0.014125392 -0.0068310299 -0.022651447 -0.012893699 -3.0626016 0 2700 -3.0626016 -3.0626016 -0.023346682 0.026631372 -0.058838235 -0.037833184 -3.0626016 0 2800 -3.0626016 -3.0626016 -0.0020808 -0.003124315 -0.00019723182 -0.0029208532 -3.0626016 0 2900 -3.0626016 -3.0626016 -0.001746001 -0.00013442469 -0.0039486126 -0.0011549658 -3.0626016 0 3000 -3.0626016 -3.0626016 0.00092926545 0.0025960876 -0.00065069296 0.00084240175 -3.0626016 0 3100 -3.0626016 -3.0626016 0.0014337888 0.00022357572 0.0022589055 0.0018188853 -3.0626016 0 3164 -3.0626016 -3.0626016 -2.0997319e-05 4.4015918e-06 -4.0983318e-05 -2.641023e-05 -3.0626016 0 Loop time of 50.4157 on 1 procs for 3164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.00544918107 -3.06260159554 -3.06260159554 Force two-norm initial, final = 0.911137 7.23462e-07 Force max component initial, final = 0.842624 1.36397e-07 Final line search alpha, max atom move = 0.5 6.81987e-08 Iterations, force evaluations = 3164 6295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.876 | 48.876 | 48.876 | 0.0 | 96.95 Neigh | 0.48687 | 0.48687 | 0.48687 | 0.0 | 0.97 Comm | 0.31779 | 0.31779 | 0.31779 | 0.0 | 0.63 Output | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7345 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147442 ave 147442 max 147442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147442 Ave neighs/atom = 1271.05 Neighbor list builds = 232 Dangerous builds = 137 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3164 -3.0050522 -3.0050522 194.44325 40.644289 -70.137421 612.82289 -3.0050522 0 3200 -3.0491212 -3.0491212 -32.167729 -39.407704 -51.2549 -5.8405837 -3.0491212 0 3300 -3.0504701 -3.0504701 -1.6651402 -2.7152472 0.10465582 -2.3848291 -3.0504701 0 3400 -3.0505544 -3.0505544 -0.72218999 -1.8688173 -1.6232809 1.3255282 -3.0505544 0 3500 -3.0505926 -3.0505926 -0.74077238 -1.6677517 -1.7748509 1.2202854 -3.0505926 0 3600 -3.0546317 -3.0546317 -16.890756 -36.034152 -33.482265 18.844147 -3.0546317 0 3700 -3.0579452 -3.0579452 -16.999714 -14.240586 -15.269945 -21.488611 -3.0579452 0 3800 -3.0591207 -3.0591207 -3.1641773 -4.3990755 -3.6593286 -1.4341278 -3.0591207 0 3900 -3.0594972 -3.0594972 -6.786009 -10.606579 -4.2532053 -5.4982425 -3.0594972 0 4000 -3.0597297 -3.0597297 -1.9149152 -2.1346074 -1.8624037 -1.7477346 -3.0597297 0 4100 -3.059838 -3.059838 0.071524362 0.24806483 -0.55688646 0.52339471 -3.059838 0 4200 -3.059869 -3.059869 -0.71292786 2.0349118 -1.4591158 -2.7145796 -3.059869 0 4300 -3.0598874 -3.0598874 0.47428214 0.042209266 0.048120523 1.3325166 -3.0598874 0 4400 -3.0598977 -3.0598977 -0.34390469 -0.6332349 -0.05585752 -0.34262166 -3.0598977 0 4500 -3.0599014 -3.0599014 -0.16908917 -0.018122666 0.16734948 -0.65649432 -3.0599014 0 4600 -3.0599018 -3.0599018 0.03892073 -0.067605572 -0.014366153 0.19873392 -3.0599018 0 4700 -3.059902 -3.059902 0.038195193 0.10733844 0.016531363 -0.0092842243 -3.059902 0 4800 -3.059902 -3.059902 -0.0083736514 -0.028188146 -0.0064898624 0.0095570545 -3.059902 0 4900 -3.0599021 -3.0599021 0.018912668 0.017208029 0.038359221 0.0011707534 -3.0599021 0 5000 -3.0599021 -3.0599021 -0.0014703047 0.009620564 -0.016596053 0.0025645745 -3.0599021 0 5100 -3.0599021 -3.0599021 0.0075245972 0.015984237 0.0043671259 0.0022224283 -3.0599021 0 5200 -3.0599021 -3.0599021 -0.004793818 -0.0095844458 -0.0023565164 -0.0024404919 -3.0599021 0 5300 -3.0599021 -3.0599021 0.00096674316 0.0037238138 -0.0018558837 0.0010322994 -3.0599021 0 5363 -3.0599021 -3.0599021 0.00013313812 6.9604928e-06 0.00026626117 0.0001261927 -3.0599021 0 Loop time of 34.6916 on 1 procs for 2199 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.00505220412 -3.05990209373 -3.05990209373 Force two-norm initial, final = 0.910806 4.79271e-07 Force max component initial, final = 0.837381 3.64788e-07 Final line search alpha, max atom move = 0.5 1.82394e-07 Iterations, force evaluations = 2199 4376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.694 | 33.694 | 33.694 | 0.0 | 97.12 Neigh | 0.27762 | 0.27762 | 0.27762 | 0.0 | 0.80 Comm | 0.21418 | 0.21418 | 0.21418 | 0.0 | 0.62 Output | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5053 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147474 ave 147474 max 147474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147474 Ave neighs/atom = 1271.33 Neighbor list builds = 134 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 : 5363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5363 -3.0598926 -3.0598926 0.034567622 -1.0146588 1.0290693 0.08929238 -3.0598926 0 5400 -3.0598929 -3.0598929 -0.043527717 -0.028335799 -0.0777852 -0.024462152 -3.0598929 0 5500 -3.0598929 -3.0598929 0.00090849209 -0.0016723555 0.0010139035 0.0033839282 -3.0598929 0 5600 -3.0598929 -3.0598929 -0.0013530599 -0.00095832094 -0.00099963131 -0.0021012274 -3.0598929 0 5700 -3.0598929 -3.0598929 -0.0003236429 -0.00051555956 -0.00050535061 4.9981457e-05 -3.0598929 0 5800 -3.0598929 -3.0598929 -7.4464024e-06 0.00014311273 -0.00011486791 -5.0584029e-05 -3.0598929 0 5900 -3.0598929 -3.0598929 -4.2352664e-06 -5.8815845e-06 -4.5713861e-06 -2.2528285e-06 -3.0598929 0 6000 -3.0598929 -3.0598929 2.4810313e-06 4.6486712e-06 2.9462561e-07 2.499797e-06 -3.0598929 0 6092 -3.0598929 -3.0598929 -2.3036714e-09 -4.6561983e-08 4.8831969e-08 -9.1810003e-09 -3.0598929 0 Loop time of 11.4261 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 = -3.05989260408 -3.05989286159 -3.05989286159 Force two-norm initial, final = 0.00199507 1.01726e-10 Force max component initial, final = 0.00140692 6.67591e-11 Final line search alpha, max atom move = 0.5 3.33795e-11 Iterations, force evaluations = 729 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.19 | 11.19 | 11.19 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066069 | 0.066069 | 0.066069 | 0.0 | 0.58 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.01 Other | | 0.1687 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147130 ave 147130 max 147130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147130 Ave neighs/atom = 1268.36 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 : 6092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6092 -3.0598655 -3.0598655 0.098562226 -1.0033353 1.0391102 0.25991169 -3.0598655 0 6100 -3.0598657 -3.0598657 -0.003368097 -0.060790658 0.060880218 -0.010193852 -3.0598657 0 6200 -3.0598658 -3.0598658 -0.019549986 -0.020806595 -0.02359986 -0.014243503 -3.0598658 0 6300 -3.0598658 -3.0598658 -1.4136331e-05 -4.4348455e-05 -0.0002055836 0.00020752306 -3.0598658 0 6400 -3.0598658 -3.0598658 7.8426153e-06 8.4779698e-06 6.1596872e-06 8.890189e-06 -3.0598658 0 6447 -3.0598658 -3.0598658 8.9977767e-11 -3.8225381e-06 4.0124661e-06 -1.8965804e-07 -3.0598658 0 Loop time of 5.57143 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 = -3.05986551533 -3.05986578143 -3.05986578143 Force two-norm initial, final = 0.00202257 8.82173e-09 Force max component initial, final = 0.00142065 5.48555e-09 Final line search alpha, max atom move = 0.5 2.74278e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4568 | 5.4568 | 5.4568 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032091 | 0.032091 | 0.032091 | 0.0 | 0.58 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.01 Other | | 0.08201 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147138 ave 147138 max 147138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147138 Ave neighs/atom = 1268.43 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 : 6447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6447 -3.0598215 -3.0598215 0.15934303 -0.9900771 1.0467701 0.42133608 -3.0598215 0 6500 -3.0598218 -3.0598218 -0.030136613 0.00094728654 -0.028768357 -0.062588768 -3.0598218 0 6600 -3.0598218 -3.0598218 -0.00082665872 -1.2641205e-05 0.00062580126 -0.0030931362 -3.0598218 0 6700 -3.0598218 -3.0598218 -2.6338604e-05 -2.9020208e-05 -1.8367814e-05 -3.162779e-05 -3.0598218 0 6800 -3.0598218 -3.0598218 4.0630732e-09 2.0089068e-07 -9.9939949e-08 -8.8761515e-08 -3.0598218 0 6802 -3.0598218 -3.0598218 2.1153695e-09 1.2466521e-09 2.549612e-09 2.5498445e-09 -3.0598218 0 Loop time of 5.57575 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 = -3.05982153542 -3.05982183463 -3.05982183463 Force two-norm initial, final = 0.00207067 6.7101e-11 Force max component initial, final = 0.00143113 1.30135e-11 Final line search alpha, max atom move = 0.5 6.50674e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4609 | 5.4609 | 5.4609 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032132 | 0.032132 | 0.032132 | 0.0 | 0.58 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.01 Other | | 0.08214 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147186 ave 147186 max 147186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147186 Ave neighs/atom = 1268.84 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 : 6802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6802 -3.0597617 -3.0597617 0.216533 -0.97505681 1.0517765 0.57287931 -3.0597617 0 6900 -3.0597621 -3.0597621 -8.7783301e-05 -0.00138394 -0.0017492184 0.0028698085 -3.0597621 0 7000 -3.0597621 -3.0597621 -0.00021986434 -0.0004228594 -0.00026699981 3.0266187e-05 -3.0597621 0 7100 -3.0597621 -3.0597621 -5.8495365e-05 -3.5422807e-06 -6.3473419e-05 -0.0001084704 -3.0597621 0 7200 -3.0597621 -3.0597621 4.3430902e-07 2.2373214e-07 5.3735486e-07 5.4184004e-07 -3.0597621 0 7300 -3.0597621 -3.0597621 -4.9595364e-08 -1.6714131e-09 -1.5468987e-07 7.5751893e-09 -3.0597621 0 7400 -3.0597621 -3.0597621 -2.6759937e-09 -9.3893288e-10 1.9906172e-09 -9.0796655e-09 -3.0597621 0 7480 -3.0597621 -3.0597621 -6.7894033e-10 -2.929191e-10 -8.9120058e-10 -8.5270132e-10 -3.0597621 0 Loop time of 10.6421 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 = -3.05976171553 -3.05976206796 -3.05976206796 Force two-norm initial, final = 0.00213332 1.95126e-12 Force max component initial, final = 0.00143799 1.21841e-12 Final line search alpha, max atom move = 1 1.21841e-12 Iterations, force evaluations = 678 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.423 | 10.423 | 10.423 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061579 | 0.061579 | 0.061579 | 0.0 | 0.58 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.01 Other | | 0.157 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147210 ave 147210 max 147210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147210 Ave neighs/atom = 1269.05 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 : 7480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7480 -3.0596872 -3.0596872 0.26993942 -0.95846502 1.054173 0.71411032 -3.0596872 0 7500 -3.0596875 -3.0596875 0.094945656 0.083073574 0.1049178 0.096845595 -3.0596875 0 7600 -3.0596876 -3.0596876 0.019031009 0.044251334 0.03478906 -0.021947367 -3.0596876 0 7700 -3.0596876 -3.0596876 0.0091268234 0.0025838276 0.0052392649 0.019557378 -3.0596876 0 7800 -3.0596876 -3.0596876 0.0053918514 0.0040287633 0.0034298181 0.0087169727 -3.0596876 0 7900 -3.0596876 -3.0596876 0.0013191809 0.0010007569 0.0021069174 0.00084986835 -3.0596876 0 8000 -3.0596876 -3.0596876 -0.00020120438 -0.00064741503 -0.00027735461 0.00032115652 -3.0596876 0 8100 -3.0596876 -3.0596876 0.00030761646 0.00019576426 0.00067542747 5.1657633e-05 -3.0596876 0 8186 -3.0596876 -3.0596876 -6.6348922e-07 -4.1671908e-06 -4.4581648e-07 2.6225396e-06 -3.0596876 0 Loop time of 11.0581 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 = -3.05968715704 -3.0596875786 -3.0596875786 Force two-norm initial, final = 0.00220516 2.25158e-07 Force max component initial, final = 0.00144128 4.60616e-08 Final line search alpha, max atom move = 0.5 2.30308e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.83 | 10.83 | 10.83 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063931 | 0.063931 | 0.063931 | 0.0 | 0.58 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.01 Other | | 0.1636 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 8186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8186 -3.059599 -3.059599 0.33033049 -0.93635798 1.0550876 0.87226182 -3.059599 0 8200 -3.0595995 -3.0595995 0.09239129 0.091431357 0.10913507 0.076607441 -3.0595995 0 8300 -3.0595995 -3.0595995 -0.010418011 0.0048209478 -0.0077793881 -0.028295591 -3.0595995 0 8400 -3.0595995 -3.0595995 -0.0046351231 -0.0067177057 -0.0087797113 0.0015920476 -3.0595995 0 8444 -3.0595995 -3.0595995 0.00072932726 0.00027220074 0.00070408389 0.0012116972 -3.0595995 0 Loop time of 4.05544 on 1 procs for 258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05959904151 -3.05959954921 -3.05959954921 Force two-norm initial, final = 0.00229857 1.95655e-06 Force max component initial, final = 0.00144255 1.65667e-06 Final line search alpha, max atom move = 1 1.65667e-06 Iterations, force evaluations = 258 515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9716 | 3.9716 | 3.9716 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023428 | 0.023428 | 0.023428 | 0.0 | 0.58 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Other | | 0.06002 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 8444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8444 -3.0594985 -3.0594985 0.36550398 -0.92094453 1.051943 0.96551347 -3.0594985 0 8500 -3.0594991 -3.0594991 0.030721846 0.0088605061 0.011279031 0.072026 -3.0594991 0 8600 -3.0594991 -3.0594991 -0.0032378524 0.0016628498 0.011266512 -0.022642919 -3.0594991 0 8700 -3.0594991 -3.0594991 -0.0028620947 -0.016669581 -0.0046638257 0.012747123 -3.0594991 0 8799 -3.0594991 -3.0594991 -2.0655853e-08 1.2410122e-07 -1.3678556e-07 -4.9283219e-08 -3.0594991 0 Loop time of 5.57048 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 = -3.05949850408 -3.05949909359 -3.05949909359 Force two-norm initial, final = 0.00235929 8.19106e-09 Force max component initial, final = 0.00143828 2.46088e-09 Final line search alpha, max atom move = 0.5 1.23044e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4559 | 5.4559 | 5.4559 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03214 | 0.03214 | 0.03214 | 0.0 | 0.58 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.00 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.01 Other | | 0.08194 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8799 -3.0593867 -3.0593867 0.40616283 -0.9009497 1.0462018 1.0732364 -3.0593867 0 8800 -3.0593868 -3.0593868 -0.37453911 -0.53771806 -0.1781579 -0.40774137 -3.0593868 0 8900 -3.0593874 -3.0593874 0.0015593706 -0.001484247 -0.0011500935 0.0073124524 -3.0593874 0 9000 -3.0593874 -3.0593874 0.00026734719 0.00032801352 9.4891542e-05 0.00037913651 -3.0593874 0 9100 -3.0593874 -3.0593874 4.4467227e-06 6.4091453e-06 3.4133195e-06 3.5177032e-06 -3.0593874 0 9154 -3.0593874 -3.0593874 1.5846365e-09 1.2155545e-08 -2.8636213e-09 -4.5380144e-09 -3.0593874 0 Loop time of 5.60289 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 = -3.05938668335 -3.05938736447 -3.05938736447 Force two-norm initial, final = 0.00243231 2.42489e-09 Force max component initial, final = 0.00146742 6.36519e-10 Final line search alpha, max atom move = 0.5 3.1826e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4872 | 5.4872 | 5.4872 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0324 | 0.0324 | 0.0324 | 0.0 | 0.58 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.01 Other | | 0.08281 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147314 ave 147314 max 147314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147314 Ave neighs/atom = 1269.95 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 : 9154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9154 -3.0592647 -3.0592647 0.44347469 -0.87978318 1.0388788 1.1713285 -3.0592647 0 9200 -3.0592655 -3.0592655 -0.068486629 -0.066314338 -0.060602591 -0.078542956 -3.0592655 0 9300 -3.0592655 -3.0592655 0.00095194366 0.00076315394 -0.0002468461 0.0023395231 -3.0592655 0 9400 -3.0592655 -3.0592655 -2.2183365e-05 -0.00018190931 -0.00015610865 0.00027146786 -3.0592655 0 9500 -3.0592655 -3.0592655 -1.3585114e-05 -4.5608434e-05 -3.5271336e-05 4.0124429e-05 -3.0592655 0 9509 -3.0592655 -3.0592655 3.2518721e-09 1.7401497e-07 -1.197565e-07 -4.4502854e-08 -3.0592655 0 Loop time of 5.57029 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 = -3.05926474752 -3.05926552045 -3.05926552045 Force two-norm initial, final = 0.00250177 5.63556e-09 Force max component initial, final = 0.00160158 1.36617e-09 Final line search alpha, max atom move = 0.5 6.83085e-10 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4555 | 5.4555 | 5.4555 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032162 | 0.032162 | 0.032162 | 0.0 | 0.58 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.01 Other | | 0.08213 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147314 ave 147314 max 147314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147314 Ave neighs/atom = 1269.95 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 : 9509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9509 -3.0591338 -3.0591338 0.47674099 -0.85786623 1.029389 1.2587002 -3.0591338 0 9600 -3.0591347 -3.0591347 -0.10291747 -0.090054467 -0.1251926 -0.093505355 -3.0591347 0 9700 -3.0591347 -3.0591347 1.2639152e-05 0.0055944454 0.0063216809 -0.011878209 -3.0591347 0 9800 -3.0591347 -3.0591347 0.0012594083 0.0010239372 0.0014014218 0.0013528657 -3.0591347 0 9864 -3.0591347 -3.0591347 -1.1015459e-06 -4.3069977e-07 -2.0276843e-06 -8.4625349e-07 -3.0591347 0 Loop time of 5.57757 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 = -3.05913384392 -3.05913470602 -3.05913470602 Force two-norm initial, final = 0.00256462 6.84522e-08 Force max component initial, final = 0.00172109 1.4818e-08 Final line search alpha, max atom move = 0.5 7.40901e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4624 | 5.4624 | 5.4624 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032315 | 0.032315 | 0.032315 | 0.0 | 0.58 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.01 Other | | 0.08239 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147498 ave 147498 max 147498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147498 Ave neighs/atom = 1271.53 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 : 9864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9864 -3.0589951 -3.0589951 0.50602394 -0.83533661 1.017857 1.3355515 -3.0589951 0 9900 -3.058996 -3.058996 0.07226912 0.10794189 0.070675702 0.038189773 -3.058996 0 10000 -3.058996 -3.058996 0.023998101 0.04825009 0.016393566 0.0073506471 -3.058996 0 10100 -3.058996 -3.058996 0.006927258 0.004912562 0.011915376 0.0039538357 -3.058996 0 10200 -3.058996 -3.058996 0.0044586725 0.0050816159 0.0074054639 0.00088893777 -3.058996 0 10300 -3.058996 -3.058996 0.00053494387 0.0021162754 0.0026396136 -0.0031510575 -3.058996 0 10400 -3.058996 -3.058996 -9.4269904e-05 -6.3584576e-05 -0.00020243406 -1.6791072e-05 -3.058996 0 10500 -3.058996 -3.058996 1.4632936e-05 2.2880006e-05 7.4029903e-06 1.3615812e-05 -3.058996 0 10600 -3.058996 -3.058996 -4.3128935e-06 -7.7301439e-06 -4.5333316e-06 -6.752051e-07 -3.058996 0 10700 -3.058996 -3.058996 -7.2193057e-07 -1.5907051e-06 -1.9833292e-06 1.4082426e-06 -3.058996 0 10800 -3.058996 -3.058996 -1.3836559e-08 -5.6935788e-09 -1.7670823e-07 1.4089214e-07 -3.058996 0 10900 -3.058996 -3.058996 5.0500415e-10 -2.8982453e-09 -2.0233315e-08 2.4646573e-08 -3.058996 0 11000 -3.058996 -3.058996 -2.1567596e-09 3.341273e-09 -1.1463741e-08 1.6521893e-09 -3.058996 0 11100 -3.058996 -3.058996 -9.170191e-09 -5.2205693e-09 -8.6355793e-09 -1.3654424e-08 -3.058996 0 11200 -3.058996 -3.058996 -3.349258e-09 1.7880968e-09 -5.8938235e-09 -5.9420472e-09 -3.058996 0 11273 -3.058996 -3.058996 5.55877e-10 3.6772205e-10 6.0135468e-10 6.9855425e-10 -3.058996 0 Loop time of 22.0849 on 1 procs for 1409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05899509631 -3.05899604234 -3.05899604234 Force two-norm initial, final = 0.00261962 2.66083e-12 Force max component initial, final = 0.00182622 9.55189e-13 Final line search alpha, max atom move = 0.5 4.77594e-13 Iterations, force evaluations = 1409 2808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.629 | 21.629 | 21.629 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12813 | 0.12813 | 0.12813 | 0.0 | 0.58 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 0.01 Other | | 0.3258 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147466 ave 147466 max 147466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147466 Ave neighs/atom = 1271.26 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 : 11273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11273 -3.0588496 -3.0588496 0.52775428 -0.82142567 1.0035594 1.4011291 -3.0588496 0 11300 -3.0588506 -3.0588506 -0.0095966055 -0.019997729 -0.015709976 0.0069178889 -3.0588506 0 11400 -3.0588506 -3.0588506 -8.6286732e-05 -0.0012673589 -0.00085154921 0.0018600479 -3.0588506 0 11500 -3.0588506 -3.0588506 0.00022337177 2.4765225e-05 3.3819134e-05 0.00061153095 -3.0588506 0 11543 -3.0588506 -3.0588506 -0.00015185208 1.8575456e-05 -2.4754613e-05 -0.00044937707 -3.0588506 0 Loop time of 4.22693 on 1 procs for 270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.058849601 -3.05885062392 -3.05885062392 Force two-norm initial, final = 0.00266953 7.05567e-07 Force max component initial, final = 0.00191595 6.14486e-07 Final line search alpha, max atom move = 1 6.14486e-07 Iterations, force evaluations = 270 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1398 | 4.1398 | 4.1398 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024462 | 0.024462 | 0.024462 | 0.0 | 0.58 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Other | | 0.06229 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147466 ave 147466 max 147466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147466 Ave neighs/atom = 1271.26 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 : 11543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11543 -3.0586984 -3.0586984 0.55287071 -0.78897035 0.98919443 1.458388 -3.0586984 0 11600 -3.0586995 -3.0586995 0.0082023784 -0.020942664 0.027558052 0.017991747 -3.0586995 0 11700 -3.0586995 -3.0586995 0.01450352 0.026603227 0.004355946 0.012551386 -3.0586995 0 11800 -3.0586995 -3.0586995 0.0050507624 0.0033114766 0.0078085624 0.0040322483 -3.0586995 0 11900 -3.0586995 -3.0586995 -0.0010167844 -0.00091462871 -0.0024957023 0.00035997789 -3.0586995 0 12000 -3.0586995 -3.0586995 0.0017809037 -0.00020351501 0.0014347919 0.0041114342 -3.0586995 0 12100 -3.0586995 -3.0586995 -5.4597235e-07 5.7860356e-06 -1.2887535e-06 -6.1351991e-06 -3.0586995 0 12200 -3.0586995 -3.0586995 -6.6690597e-06 -7.9518261e-06 -7.2123173e-06 -4.8430357e-06 -3.0586995 0 12246 -3.0586995 -3.0586995 1.1170453e-07 1.1004721e-07 1.1975195e-07 1.0531443e-07 -3.0586995 0 Loop time of 11.1288 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05869841703 -3.05869950896 -3.05869950896 Force two-norm initial, final = 0.00270267 4.45644e-10 Force max component initial, final = 0.0019943 1.63758e-10 Final line search alpha, max atom move = 0.5 8.18789e-11 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.902 | 10.902 | 10.902 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063535 | 0.063535 | 0.063535 | 0.0 | 0.57 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.01 Other | | 0.1626 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147450 ave 147450 max 147450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147450 Ave neighs/atom = 1271.12 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 : 12246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12246 -3.0585425 -3.0585425 0.57100387 -0.76532567 0.97237508 1.5059622 -3.0585425 0 12300 -3.0585437 -3.0585437 0.0025105659 0.0019998716 0.010328142 -0.0047963158 -3.0585437 0 12400 -3.0585437 -3.0585437 0.00014569409 0.00085626345 0.00031206025 -0.00073124144 -3.0585437 0 12442 -3.0585437 -3.0585437 -9.8245073e-05 -6.3423227e-05 -0.00014099425 -9.0317746e-05 -3.0585437 0 Loop time of 3.09143 on 1 procs for 196 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05854254763 -3.05854369747 -3.05854369747 Force two-norm initial, final = 0.00273082 2.64795e-07 Force max component initial, final = 0.00205942 1.92813e-07 Final line search alpha, max atom move = 1 1.92813e-07 Iterations, force evaluations = 196 391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0276 | 3.0276 | 3.0276 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017946 | 0.017946 | 0.017946 | 0.0 | 0.58 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Other | | 0.04557 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147466 ave 147466 max 147466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147466 Ave neighs/atom = 1271.26 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 : 12442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12442 -3.058383 -3.058383 0.58539952 -0.74154588 0.95389236 1.5438521 -3.058383 0 12500 -3.0583841 -3.0583841 -0.010287695 0.0024374942 -0.0023957394 -0.030904839 -3.0583841 0 12600 -3.0583842 -3.0583842 -0.00060839336 -0.003217262 -0.0026485141 0.004040596 -3.0583842 0 12700 -3.0583842 -3.0583842 5.1610078e-06 1.8691287e-05 1.4901021e-05 -1.8109285e-05 -3.0583842 0 12800 -3.0583842 -3.0583842 -1.1019153e-08 2.7808362e-07 7.8015071e-08 -3.8915615e-07 -3.0583842 0 12900 -3.0583842 -3.0583842 2.823321e-08 -1.7517321e-08 8.5793045e-08 1.6423907e-08 -3.0583842 0 12908 -3.0583842 -3.0583842 -2.9243645e-08 -5.4576723e-09 9.5800244e-09 -9.1853287e-08 -3.0583842 0 Loop time of 7.30711 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05838295572 -3.05838415314 -3.05838415314 Force two-norm initial, final = 0.00274888 1.27057e-10 Force max component initial, final = 0.00211131 1.25614e-10 Final line search alpha, max atom move = 1 1.25614e-10 Iterations, force evaluations = 466 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1568 | 7.1568 | 7.1568 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042263 | 0.042263 | 0.042263 | 0.0 | 0.58 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.01 Other | | 0.1074 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147522 ave 147522 max 147522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147522 Ave neighs/atom = 1271.74 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 : 12908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12908 -3.0582206 -3.0582206 0.59666744 -0.71754002 0.93432969 1.5732127 -3.0582206 0 13000 -3.0582218 -3.0582218 -0.018809499 9.205803e-05 -0.025198929 -0.031321626 -3.0582218 0 13100 -3.0582218 -3.0582218 0.00015826303 0.00098754844 -1.2198492e-05 -0.00050056087 -3.0582218 0 13200 -3.0582218 -3.0582218 6.9392998e-07 3.7082805e-07 3.16444e-07 1.3945179e-06 -3.0582218 0 13262 -3.0582218 -3.0582218 8.4974476e-10 -1.4487685e-08 5.2732661e-09 1.1763653e-08 -3.0582218 0 Loop time of 5.56651 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 = -3.05822055595 -3.05822179059 -3.05822179059 Force two-norm initial, final = 0.00275788 6.64464e-10 Force max component initial, final = 0.00215153 1.45637e-10 Final line search alpha, max atom move = 1 1.45637e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4518 | 5.4518 | 5.4518 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032264 | 0.032264 | 0.032264 | 0.0 | 0.58 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.01 Other | | 0.08201 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147514 ave 147514 max 147514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147514 Ave neighs/atom = 1271.67 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 : 13262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13262 -3.0580562 -3.0580562 0.60467885 -0.69356265 0.91338668 1.5942125 -3.0580562 0 13300 -3.0580574 -3.0580574 -0.021561592 -0.033363164 -0.0012517995 -0.030069814 -3.0580574 0 13400 -3.0580575 -3.0580575 -0.00072474514 -0.0030359032 0.0038370961 -0.0029754283 -3.0580575 0 13486 -3.0580575 -3.0580575 0.00063859043 0.00060167353 0.00066933917 0.00064475858 -3.0580575 0 Loop time of 3.50917 on 1 procs for 224 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05805621322 -3.0580574737 -3.0580574737 Force two-norm initial, final = 0.00275754 1.54994e-06 Force max component initial, final = 0.00218032 9.15433e-07 Final line search alpha, max atom move = 1 9.15433e-07 Iterations, force evaluations = 224 445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4369 | 3.4369 | 3.4369 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020257 | 0.020257 | 0.020257 | 0.0 | 0.58 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Other | | 0.05173 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147530 ave 147530 max 147530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147530 Ave neighs/atom = 1271.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13486 -3.0578907 -3.0578907 0.61034123 -0.66900419 0.89199233 1.6080356 -3.0578907 0 13500 -3.0578919 -3.0578919 0.41832175 0.37187248 0.48149044 0.40160232 -3.0578919 0 13600 -3.057892 -3.057892 -0.032641953 -0.041896503 -0.0002381933 -0.055791163 -3.057892 0 13700 -3.057892 -3.057892 0.0024190015 0.0017699492 0.010331447 -0.004844392 -3.057892 0 13800 -3.057892 -3.057892 0.00061654184 -0.00022971612 0.00095878176 0.0011205599 -3.057892 0 13841 -3.057892 -3.057892 -1.6533194e-05 -2.2790761e-05 -1.3469061e-05 -1.333976e-05 -3.057892 0 Loop time of 5.62027 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 = -3.0578907406 -3.05789201502 -3.05789201502 Force two-norm initial, final = 0.00274916 6.55621e-07 Force max component initial, final = 0.0021993 1.63884e-07 Final line search alpha, max atom move = 0.5 8.19419e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5046 | 5.5046 | 5.5046 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032523 | 0.032523 | 0.032523 | 0.0 | 0.58 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.01 Other | | 0.08262 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147618 ave 147618 max 147618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147618 Ave neighs/atom = 1272.57 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 : 13841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13841 -3.0577249 -3.0577249 0.61737045 -0.63395394 0.86978559 1.6162797 -3.0577249 0 13900 -3.0577262 -3.0577262 0.088161183 0.10883794 0.098243659 0.057401953 -3.0577262 0 14000 -3.0577262 -3.0577262 -0.016329263 -0.034256174 -0.027186298 0.012454682 -3.0577262 0 14100 -3.0577262 -3.0577262 0.00018691546 0.0055883914 0.0035386082 -0.0085662532 -3.0577262 0 14200 -3.0577262 -3.0577262 0.0013724861 0.00067862139 0.0021615484 0.0012772886 -3.0577262 0 14300 -3.0577262 -3.0577262 -0.001159721 -0.0011373005 -0.0018846732 -0.00045718934 -3.0577262 0 14400 -3.0577262 -3.0577262 -2.4093154e-06 5.5121324e-06 -3.8035012e-06 -8.9365773e-06 -3.0577262 0 14500 -3.0577262 -3.0577262 1.8891538e-07 -5.7147011e-08 4.396469e-07 1.8424626e-07 -3.0577262 0 14566 -3.0577262 -3.0577262 1.6645392e-09 1.5882608e-09 3.1912274e-09 2.1412935e-10 -3.0577262 0 Loop time of 11.364 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05772491156 -3.05772619192 -3.05772619192 Force two-norm initial, final = 0.00272973 1.30124e-11 Force max component initial, final = 0.00221066 4.36486e-12 Final line search alpha, max atom move = 1 4.36486e-12 Iterations, force evaluations = 725 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.13 | 11.13 | 11.13 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065642 | 0.065642 | 0.065642 | 0.0 | 0.58 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.01 Other | | 0.1672 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147634 ave 147634 max 147634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147634 Ave neighs/atom = 1272.71 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 : 14566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14566 -3.0575594 -3.0575594 0.61146593 -0.62203302 0.8443096 1.6121212 -3.0575594 0 14600 -3.0575607 -3.0575607 -0.021226149 -0.017672261 -0.013386624 -0.032619562 -3.0575607 0 14700 -3.0575607 -3.0575607 -0.0019723237 -0.0021624523 -0.0020390723 -0.0017154466 -3.0575607 0 14800 -3.0575607 -3.0575607 -0.00050647538 -0.0005568222 -0.0017911303 0.00082852633 -3.0575607 0 14900 -3.0575607 -3.0575607 -1.7939319e-05 -9.7349092e-05 -2.3008984e-05 6.6540118e-05 -3.0575607 0 14920 -3.0575607 -3.0575607 6.8770982e-06 2.1942697e-05 -1.8929573e-06 5.8155432e-07 -3.0575607 0 Loop time of 5.55262 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 = -3.05755943508 -3.05756070921 -3.05756070921 Force two-norm initial, final = 0.00270479 3.27925e-08 Force max component initial, final = 0.00220505 3.00149e-08 Final line search alpha, max atom move = 0.5 1.50075e-08 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4382 | 5.4382 | 5.4382 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032034 | 0.032034 | 0.032034 | 0.0 | 0.58 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.01 Other | | 0.08187 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147802 ave 147802 max 147802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147802 Ave neighs/atom = 1274.16 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 : 14920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14920 -3.057395 -3.057395 0.614062 -0.58677768 0.82087063 1.6080931 -3.057395 0 15000 -3.0573962 -3.0573962 -0.047478991 -0.11257964 -0.046424833 0.016567499 -3.0573962 0 15100 -3.0573962 -3.0573962 -0.016058453 -0.012388566 -0.0074128441 -0.02837395 -3.0573962 0 15200 -3.0573962 -3.0573962 -0.011044633 -0.0099235554 -0.018317896 -0.0048924482 -3.0573962 0 15300 -3.0573962 -3.0573962 0.0049432626 0.0021834687 0.0010245736 0.011621745 -3.0573962 0 15400 -3.0573962 -3.0573962 -0.0033000545 -0.0030144364 -0.0028276209 -0.0040581062 -3.0573962 0 15500 -3.0573962 -3.0573962 0.00031416304 0.00040826809 0.00045902622 7.51948e-05 -3.0573962 0 15600 -3.0573962 -3.0573962 -1.3463518e-05 -2.3513456e-05 -2.6999452e-05 1.0122353e-05 -3.0573962 0 15700 -3.0573962 -3.0573962 4.0973742e-06 1.1331333e-05 -1.7398914e-07 1.1347785e-06 -3.0573962 0 15800 -3.0573962 -3.0573962 5.7698409e-07 1.4044916e-07 1.2980795e-06 2.9242357e-07 -3.0573962 0 15900 -3.0573962 -3.0573962 8.1501026e-07 1.1074415e-06 -4.7995771e-07 1.817547e-06 -3.0573962 0 15975 -3.0573962 -3.0573962 3.2804716e-07 6.0707375e-07 5.0888926e-07 -1.3182155e-07 -3.0573962 0 Loop time of 16.5938 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 = -3.05739497145 -3.05739623209 -3.05739623209 Force two-norm initial, final = 0.0026712 1.40898e-09 Force max component initial, final = 0.00219962 8.3043e-10 Final line search alpha, max atom move = 0.5 4.15215e-10 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.252 | 16.252 | 16.252 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095944 | 0.095944 | 0.095944 | 0.0 | 0.58 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.01 Other | | 0.2448 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147802 ave 147802 max 147802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147802 Ave neighs/atom = 1274.16 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 : 15975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15975 -3.0572321 -3.0572321 0.60338903 -0.57503963 0.7941564 1.5910503 -3.0572321 0 16000 -3.0572333 -3.0572333 0.053954597 0.22591593 -0.1736674 0.10961526 -3.0572333 0 16100 -3.0572334 -3.0572334 0.026498008 0.029230804 0.022647605 0.027615615 -3.0572334 0 16200 -3.0572334 -3.0572334 -0.0017475901 -0.0015720324 -0.00073088524 -0.0029398528 -3.0572334 0 16300 -3.0572334 -3.0572334 0.0013461138 -0.00012405107 0.0010814457 0.0030809467 -3.0572334 0 16345 -3.0572334 -3.0572334 6.235966e-07 -2.255465e-05 4.1361768e-05 -1.6936327e-05 -3.0572334 0 Loop time of 5.80517 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 = -3.05723212342 -3.057233359 -3.057233359 Force two-norm initial, final = 0.00263065 1.29157e-07 Force max component initial, final = 0.00217638 5.65795e-08 Final line search alpha, max atom move = 0.5 2.82897e-08 Iterations, force evaluations = 370 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6853 | 5.6853 | 5.6853 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033649 | 0.033649 | 0.033649 | 0.0 | 0.58 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.01 Other | | 0.08564 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147826 ave 147826 max 147826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147826 Ave neighs/atom = 1274.36 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 : 16345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16345 -3.0570714 -3.0570714 0.59609111 -0.55183072 0.76818498 1.5719191 -3.0570714 0 16400 -3.0570726 -3.0570726 -0.028275587 0.012845207 -0.060818905 -0.036853063 -3.0570726 0 16500 -3.0570727 -3.0570727 -0.00069125152 -0.0017517105 -0.00020338308 -0.000118661 -3.0570727 0 16600 -3.0570727 -3.0570727 0.00038585017 -4.0431534e-05 0.0006546352 0.00054334684 -3.0570727 0 16671 -3.0570727 -3.0570727 -3.2020196e-06 -5.4537251e-06 -7.1104529e-06 2.9581193e-06 -3.0570727 0 Loop time of 5.10386 on 1 procs for 326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05707144634 -3.05707265029 -3.05707265029 Force two-norm initial, final = 0.00258325 1.43917e-08 Force max component initial, final = 0.00215029 9.72686e-09 Final line search alpha, max atom move = 1 9.72686e-09 Iterations, force evaluations = 326 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9989 | 4.9989 | 4.9989 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029543 | 0.029543 | 0.029543 | 0.0 | 0.58 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.00 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.01 Other | | 0.07491 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147802 ave 147802 max 147802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147802 Ave neighs/atom = 1274.16 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 : 16671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16671 -3.0569135 -3.0569135 0.58681842 -0.52880029 0.74160923 1.5476463 -3.0569135 0 16700 -3.0569146 -3.0569146 -0.2122105 -0.27403608 -0.33233491 -0.030260516 -3.0569146 0 16800 -3.0569146 -3.0569146 0.0035260099 0.0032173354 0.0037170337 0.0036436607 -3.0569146 0 16900 -3.0569146 -3.0569146 -0.00035502266 0.00053742242 -5.9922888e-05 -0.0015425675 -3.0569146 0 17000 -3.0569146 -3.0569146 -4.9089612e-06 -6.4588558e-05 -2.42248e-05 7.4086474e-05 -3.0569146 0 17024 -3.0569146 -3.0569146 1.4262652e-07 3.8289378e-06 -4.5128375e-06 1.1117793e-06 -3.0569146 0 Loop time of 5.56203 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05691346026 -3.05691462636 -3.05691462636 Force two-norm initial, final = 0.00252953 9.11372e-09 Force max component initial, final = 0.00211716 6.17363e-09 Final line search alpha, max atom move = 0.5 3.08681e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4468 | 5.4468 | 5.4468 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032239 | 0.032239 | 0.032239 | 0.0 | 0.58 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.01 Other | | 0.08252 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147746 ave 147746 max 147746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147746 Ave neighs/atom = 1273.67 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 : 17024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17024 -3.0567586 -3.0567586 0.57938599 -0.50157309 0.71703445 1.5226966 -3.0567586 0 17100 -3.0567597 -3.0567597 0.00029727586 0.023314894 -0.031707404 0.0092843372 -3.0567597 0 17200 -3.0567598 -3.0567598 0.010364605 -0.0050731526 0.013670359 0.022496609 -3.0567598 0 17300 -3.0567598 -3.0567598 0.017788219 0.0068321044 0.019847476 0.026685077 -3.0567598 0 17400 -3.0567598 -3.0567598 0.020015648 0.0076796857 0.015482376 0.036884882 -3.0567598 0 17500 -3.0567598 -3.0567598 6.6346369e-05 -0.00012401089 0.00029723053 2.5819468e-05 -3.0567598 0 17600 -3.0567598 -3.0567598 -2.4881534e-07 1.1380373e-07 3.0464827e-06 -3.9067324e-06 -3.0567598 0 17603 -3.0567598 -3.0567598 7.133295e-08 2.8654008e-07 -1.3215843e-07 5.96172e-08 -3.0567598 0 Loop time of 9.12581 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 = -3.05675864391 -3.05675976951 -3.05675976951 Force two-norm initial, final = 0.00247433 6.83166e-10 Force max component initial, final = 0.0020831 3.92017e-10 Final line search alpha, max atom move = 1 3.92017e-10 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9381 | 8.9381 | 8.9381 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052598 | 0.052598 | 0.052598 | 0.0 | 0.58 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.01 Other | | 0.1343 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147746 ave 147746 max 147746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147746 Ave neighs/atom = 1273.67 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 : 17603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17603 -3.0566075 -3.0566075 0.56469359 -0.47859759 0.68766103 1.4850173 -3.0566075 0 17700 -3.0566086 -3.0566086 -0.038401246 -0.036160904 -0.036976314 -0.042066519 -3.0566086 0 17800 -3.0566086 -3.0566086 -0.011587548 -0.0055857845 -0.0047424566 -0.024434402 -3.0566086 0 17900 -3.0566086 -3.0566086 -2.2351513e-05 3.3184958e-05 1.163279e-05 -0.00011187229 -3.0566086 0 17962 -3.0566086 -3.0566086 -2.9487305e-09 5.5088621e-08 -1.5839348e-07 9.4458665e-08 -3.0566086 0 Loop time of 5.62484 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 = -3.05660749159 -3.05660856431 -3.05660856431 Force two-norm initial, final = 0.00240332 2.27558e-09 Force max component initial, final = 0.00203162 4.1228e-10 Final line search alpha, max atom move = 0.5 2.0614e-10 Iterations, force evaluations = 359 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5093 | 5.5093 | 5.5093 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032437 | 0.032437 | 0.032437 | 0.0 | 0.58 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.01 Other | | 0.08262 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147730 ave 147730 max 147730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147730 Ave neighs/atom = 1273.53 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 : 17962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17962 -3.0564604 -3.0564604 0.55401542 -0.453469 0.66472146 1.4507938 -3.0564604 0 18000 -3.0564613 -3.0564613 -0.0090407585 0.004981157 -0.12793602 0.095832588 -3.0564613 0 18100 -3.0564614 -3.0564614 -0.0019578572 -0.0023117774 -7.5616942e-05 -0.0034861772 -3.0564614 0 18200 -3.0564614 -3.0564614 0.00016653606 0.00067207825 0.0010737417 -0.0012462117 -3.0564614 0 18270 -3.0564614 -3.0564614 2.3271567e-05 2.9449847e-05 1.4206796e-05 2.6158058e-05 -3.0564614 0 Loop time of 4.83599 on 1 procs for 308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05646035381 -3.05646137443 -3.05646137443 Force two-norm initial, final = 0.00233876 5.77297e-08 Force max component initial, final = 0.00198487 4.0293e-08 Final line search alpha, max atom move = 1 4.0293e-08 Iterations, force evaluations = 308 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7361 | 4.7361 | 4.7361 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028028 | 0.028028 | 0.028028 | 0.0 | 0.58 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.01 Other | | 0.07149 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147506 ave 147506 max 147506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147506 Ave neighs/atom = 1271.6 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 : 18270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18270 -3.0563176 -3.0563176 0.5328016 -0.43914722 0.63160943 1.4059426 -3.0563176 0 18300 -3.0563185 -3.0563185 -0.025438023 -0.0069278044 -0.140915 0.071528734 -3.0563185 0 18400 -3.0563186 -3.0563186 0.031574452 0.026788012 0.044552622 0.023382723 -3.0563186 0 18500 -3.0563186 -3.0563186 -0.0059842048 -0.0013435026 -0.0067756117 -0.0098335001 -3.0563186 0 18600 -3.0563186 -3.0563186 0.0001411142 6.2020951e-05 -0.00093725292 0.0012985746 -3.0563186 0 18700 -3.0563186 -3.0563186 1.3913717e-06 -7.2631946e-07 -5.5661154e-06 1.046655e-05 -3.0563186 0 18714 -3.0563186 -3.0563186 2.3880593e-07 -1.0664166e-06 1.7108134e-06 7.2020982e-08 -3.0563186 0 Loop time of 6.97162 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05631759683 -3.05631855915 -3.05631855915 Force two-norm initial, final = 0.00226011 3.36771e-09 Force max component initial, final = 0.00192357 2.34073e-09 Final line search alpha, max atom move = 0.5 1.17037e-09 Iterations, force evaluations = 444 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.828 | 6.828 | 6.828 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040271 | 0.040271 | 0.040271 | 0.0 | 0.58 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.01 Other | | 0.1027 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147458 ave 147458 max 147458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147458 Ave neighs/atom = 1271.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18714 -3.0561795 -3.0561795 0.51574696 -0.41735478 0.60345398 1.3611417 -3.0561795 0 18800 -3.0561804 -3.0561804 -0.00064104771 -0.010245945 0.0091953132 -0.00087251106 -3.0561804 0 18900 -3.0561804 -3.0561804 0.001091754 0.001728265 0.00013053692 0.0014164602 -3.0561804 0 19000 -3.0561804 -3.0561804 -1.0695005e-06 5.1509383e-05 -1.3832828e-05 -4.0885056e-05 -3.0561804 0 19067 -3.0561804 -3.0561804 -1.5542701e-06 -3.9743377e-06 7.982695e-07 -1.486742e-06 -3.0561804 0 Loop time of 5.55727 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05617953994 -3.0561804429 -3.0561804429 Force two-norm initial, final = 0.00218123 6.96034e-09 Force max component initial, final = 0.00186233 5.43798e-09 Final line search alpha, max atom move = 0.5 2.71899e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4424 | 5.4424 | 5.4424 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032141 | 0.032141 | 0.032141 | 0.0 | 0.58 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.01 Other | | 0.08227 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147458 ave 147458 max 147458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147458 Ave neighs/atom = 1271.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19067 -3.0560465 -3.0560465 0.48836632 -0.40492403 0.57297516 1.2970478 -3.0560465 0 19100 -3.0560473 -3.0560473 0.0029826495 -0.001753668 0.012919506 -0.0022178897 -3.0560473 0 19200 -3.0560473 -3.0560473 0.0025563888 0.0014420677 0.0062846849 -5.7586375e-05 -3.0560473 0 19300 -3.0560473 -3.0560473 6.3216902e-05 9.9062043e-05 4.4611749e-05 4.5976913e-05 -3.0560473 0 19400 -3.0560473 -3.0560473 3.1611747e-05 6.0669935e-05 -3.3166987e-05 6.7332292e-05 -3.0560473 0 19420 -3.0560473 -3.0560473 2.2331726e-06 -1.6220825e-06 1.2506341e-05 -4.1847406e-06 -3.0560473 0 Loop time of 5.56809 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05604649877 -3.05604733583 -3.05604733583 Force two-norm initial, final = 0.00208168 2.38878e-08 Force max component initial, final = 0.00177469 1.71122e-08 Final line search alpha, max atom move = 0.5 8.55611e-09 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4535 | 5.4535 | 5.4535 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032185 | 0.032185 | 0.032185 | 0.0 | 0.58 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.01 Other | | 0.08187 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147466 ave 147466 max 147466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147466 Ave neighs/atom = 1271.26 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 : 19420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19420 -3.0559187 -3.0559187 0.47821529 -0.37444802 0.54671062 1.2623833 -3.0559187 0 19500 -3.0559195 -3.0559195 0.0053923766 0.01374774 0.0083835765 -0.0059541862 -3.0559195 0 19600 -3.0559195 -3.0559195 0.001555465 0.0019933409 -0.00026906508 0.0029421192 -3.0559195 0 19700 -3.0559195 -3.0559195 -0.002076639 -0.0016902029 -0.0038329429 -0.00070677112 -3.0559195 0 19800 -3.0559195 -3.0559195 2.7059392e-06 1.1558935e-05 -8.3520976e-06 4.9109808e-06 -3.0559195 0 19900 -3.0559195 -3.0559195 3.1176442e-07 -2.2291077e-06 1.2818269e-06 1.8825741e-06 -3.0559195 0 20000 -3.0559195 -3.0559195 -2.3180813e-06 -5.2016521e-06 1.6852732e-07 -1.921119e-06 -3.0559195 0 20100 -3.0559195 -3.0559195 -3.2605079e-07 -1.2405112e-07 -5.5863148e-07 -2.9546976e-07 -3.0559195 0 20200 -3.0559195 -3.0559195 7.7720896e-09 6.2523614e-09 1.2676549e-08 4.3873585e-09 -3.0559195 0 20300 -3.0559195 -3.0559195 -2.2263698e-10 2.0426268e-09 -2.4202026e-09 -2.9033518e-10 -3.0559195 0 20400 -3.0559195 -3.0559195 -1.8138768e-10 -8.7453877e-11 -3.0635267e-10 -1.503565e-10 -3.0559195 0 20413 -3.0559195 -3.0559195 7.0526813e-11 8.7176032e-11 -5.941044e-12 1.3034545e-10 -3.0559195 0 Loop time of 15.5916 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 = -3.05591873455 -3.05591951409 -3.05591951409 Force two-norm initial, final = 0.00201217 2.17305e-13 Force max component initial, final = 0.00172731 1.7835e-13 Final line search alpha, max atom move = 1 1.7835e-13 Iterations, force evaluations = 993 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.271 | 15.271 | 15.271 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089652 | 0.089652 | 0.089652 | 0.0 | 0.58 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.01 Other | | 0.2292 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147462 ave 147462 max 147462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147462 Ave neighs/atom = 1271.22 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 : 20413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20413 -3.0557965 -3.0557965 0.45793133 -0.35332375 0.51814479 1.208973 -3.0557965 0 20500 -3.0557972 -3.0557972 0.00030336889 0.0037509474 -0.00040387664 -0.0024369641 -3.0557972 0 20600 -3.0557972 -3.0557972 0.00019818721 0.00034761787 -2.2910824e-05 0.00026985458 -3.0557972 0 20700 -3.0557972 -3.0557972 6.5741018e-07 -5.5032142e-06 -5.0914337e-07 7.9845881e-06 -3.0557972 0 20768 -3.0557972 -3.0557972 -7.8984436e-09 6.0503322e-08 -1.0457237e-07 2.0373713e-08 -3.0557972 0 Loop time of 5.64234 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 = -3.0557964978 -3.05579721472 -3.05579721472 Force two-norm initial, final = 0.00192265 2.23015e-09 Force max component initial, final = 0.00165428 5.13903e-10 Final line search alpha, max atom move = 0.5 2.56952e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5267 | 5.5267 | 5.5267 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032386 | 0.032386 | 0.032386 | 0.0 | 0.57 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.01 Other | | 0.08281 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147462 ave 147462 max 147462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147462 Ave neighs/atom = 1271.22 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 : 20768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20768 -3.05568 -3.05568 0.43858054 -0.32751598 0.48994707 1.1533105 -3.05568 0 20800 -3.0556806 -3.0556806 0.0096516643 0.054135367 -5.9891813e-05 -0.025120482 -3.0556806 0 20900 -3.0556807 -3.0556807 9.5297884e-05 -0.0001558682 -0.0013498281 0.0017915899 -3.0556807 0 21000 -3.0556807 -3.0556807 -4.4582628e-05 1.3043545e-05 -1.5492174e-05 -0.00013129925 -3.0556807 0 21100 -3.0556807 -3.0556807 1.5083738e-06 1.0949791e-06 1.2612176e-06 2.1689247e-06 -3.0556807 0 21200 -3.0556807 -3.0556807 -5.2046717e-06 3.7500212e-06 -3.1169694e-06 -1.6247067e-05 -3.0556807 0 21300 -3.0556807 -3.0556807 3.3039946e-07 1.5818529e-06 2.2827349e-06 -2.8733895e-06 -3.0556807 0 21400 -3.0556807 -3.0556807 2.047856e-07 3.9166762e-07 2.5304802e-07 -3.0358836e-08 -3.0556807 0 21472 -3.0556807 -3.0556807 -4.9769351e-09 -1.9989242e-08 -1.3338238e-08 1.8396675e-08 -3.0556807 0 Loop time of 11.0779 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 = -3.05568001006 -3.05568066471 -3.05568066471 Force two-norm initial, final = 0.00182893 5.58073e-11 Force max component initial, final = 0.00157816 2.73537e-11 Final line search alpha, max atom move = 0.5 1.36768e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064162 | 0.064162 | 0.064162 | 0.0 | 0.58 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.01 Other | | 0.1635 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147494 ave 147494 max 147494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147494 Ave neighs/atom = 1271.5 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 : 21472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21472 -3.0555695 -3.0555695 0.41292747 -0.31708552 0.46078801 1.0950799 -3.0555695 0 21500 -3.05557 -3.05557 0.029225379 0.14713769 0.071313092 -0.13077465 -3.05557 0 21600 -3.0555701 -3.0555701 -0.0056054748 -0.0024207228 -0.0036118922 -0.010783809 -3.0555701 0 21700 -3.0555701 -3.0555701 -0.00016118811 -9.618431e-05 -0.0011964892 0.00080910917 -3.0555701 0 21800 -3.0555701 -3.0555701 0.00037966042 0.00045224766 0.00012484458 0.00056188902 -3.0555701 0 21870 -3.0555701 -3.0555701 3.9437091e-08 -2.2353984e-07 2.360228e-06 -2.0183769e-06 -3.0555701 0 Loop time of 6.23552 on 1 procs for 398 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 = -3.05556947822 -3.05557007117 -3.05557007117 Force two-norm initial, final = 0.00173671 7.16575e-09 Force max component initial, final = 0.00149851 3.22981e-09 Final line search alpha, max atom move = 0.5 1.61491e-09 Iterations, force evaluations = 398 793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1072 | 6.1072 | 6.1072 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03598 | 0.03598 | 0.03598 | 0.0 | 0.58 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.01 Other | | 0.09175 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147462 ave 147462 max 147462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147462 Ave neighs/atom = 1271.22 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 : 21870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21870 -3.0554651 -3.0554651 0.39204229 -0.29130724 0.43213268 1.0353014 -3.0554651 0 21900 -3.0554656 -3.0554656 -0.021735863 0.014559085 -0.085335577 0.005568902 -3.0554656 0 22000 -3.0554656 -3.0554656 -0.0059604727 -0.0092619106 -0.0023073429 -0.0063121645 -3.0554656 0 22100 -3.0554656 -3.0554656 -0.0016512091 0.0008528202 -0.0032895458 -0.0025169015 -3.0554656 0 22200 -3.0554656 -3.0554656 -5.0250188e-05 -0.00086022936 0.00075211029 -4.2631498e-05 -3.0554656 0 22276 -3.0554656 -3.0554656 2.3896918e-05 0.00032725819 9.8372343e-05 -0.00035393977 -3.0554656 0 Loop time of 6.37418 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05546507396 -3.05546560678 -3.05546560678 Force two-norm initial, final = 0.0016376 6.76888e-07 Force max component initial, final = 0.00141675 4.84344e-07 Final line search alpha, max atom move = 1 4.84344e-07 Iterations, force evaluations = 406 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2431 | 6.2431 | 6.2431 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036655 | 0.036655 | 0.036655 | 0.0 | 0.58 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.01 Other | | 0.0939 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147462 ave 147462 max 147462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147462 Ave neighs/atom = 1271.22 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 : 22276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22276 -3.055367 -3.055367 0.36869915 -0.27068588 0.40351076 0.97327257 -3.055367 0 22300 -3.0553674 -3.0553674 0.0034453961 0.020490904 0.010019701 -0.020174417 -3.0553674 0 22400 -3.0553674 -3.0553674 -0.0019303798 -0.0025427983 -0.0024771139 -0.00077122706 -3.0553674 0 22500 -3.0553674 -3.0553674 -4.6840784e-05 -0.00047475325 -0.002260611 0.0025948419 -3.0553674 0 22600 -3.0553674 -3.0553674 9.5143059e-05 0.00012431046 9.1622626e-05 6.9496091e-05 -3.0553674 0 22700 -3.0553674 -3.0553674 -3.7451302e-06 -7.5232348e-06 3.0178545e-06 -6.7300103e-06 -3.0553674 0 22800 -3.0553674 -3.0553674 6.7391345e-07 1.0418833e-06 2.7466747e-07 7.0518954e-07 -3.0553674 0 22900 -3.0553674 -3.0553674 -1.0477089e-07 -1.3146023e-07 -1.1834056e-07 -6.4511882e-08 -3.0553674 0 22978 -3.0553674 -3.0553674 5.9373404e-11 -1.7213109e-11 2.9315748e-10 -9.7824162e-11 -3.0553674 0 Loop time of 11.0217 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 = -3.0553669566 -3.05536743109 -3.05536743109 Force two-norm initial, final = 0.00153747 7.15974e-13 Force max component initial, final = 0.0013319 4.01185e-13 Final line search alpha, max atom move = 1 4.01185e-13 Iterations, force evaluations = 702 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.795 | 10.795 | 10.795 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063583 | 0.063583 | 0.063583 | 0.0 | 0.58 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.01 Other | | 0.1621 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147502 ave 147502 max 147502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147502 Ave neighs/atom = 1271.57 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 : 22978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22978 -3.0552753 -3.0552753 0.35384945 -0.24566861 0.38067709 0.92653986 -3.0552753 0 23000 -3.0552757 -3.0552757 0.061674448 0.090492512 -0.000675708 0.09520654 -3.0552757 0 23100 -3.0552757 -3.0552757 0.0025126913 0.013614449 -0.0040359878 -0.0020403877 -3.0552757 0 23200 -3.0552757 -3.0552757 0.0052601112 0.0048525097 0.008029153 0.002898671 -3.0552757 0 23300 -3.0552757 -3.0552757 0.0072857769 0.0028362739 0.011157346 0.0078637112 -3.0552757 0 23400 -3.0552757 -3.0552757 -4.8972393e-06 -0.00034529011 0.00048638101 -0.00015578261 -3.0552757 0 23500 -3.0552757 -3.0552757 0.00023833933 8.8370702e-05 0.00043403308 0.00019261421 -3.0552757 0 23600 -3.0552757 -3.0552757 0.00011310094 0.00015621138 2.6750925e-05 0.00015634051 -3.0552757 0 23684 -3.0552757 -3.0552757 -4.4568759e-08 2.2828702e-07 -1.0653804e-07 -2.5545526e-07 -3.0552757 0 Loop time of 11.1107 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 = -3.05527527746 -3.05527569932 -3.05527569932 Force two-norm initial, final = 0.0014569 3.00147e-08 Force max component initial, final = 0.00126797 6.37382e-09 Final line search alpha, max atom move = 0.5 3.18691e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.882 | 10.882 | 10.882 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064145 | 0.064145 | 0.064145 | 0.0 | 0.58 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.01 Other | | 0.164 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147510 ave 147510 max 147510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147510 Ave neighs/atom = 1271.64 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 : 23684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23684 -3.0551902 -3.0551902 0.32930037 -0.22503735 0.35243984 0.86049863 -3.0551902 0 23700 -3.0551905 -3.0551905 -0.094657173 -0.086340698 -0.0089628716 -0.18866795 -3.0551905 0 23800 -3.0551906 -3.0551906 -0.0082632121 0.00012526781 -0.032511031 0.0075961266 -3.0551906 0 23900 -3.0551906 -3.0551906 -0.0042547818 -5.5039041e-05 -0.0045769079 -0.0081323983 -3.0551906 0 24000 -3.0551906 -3.0551906 -0.0022964927 -0.0035991113 -0.0033070832 1.6716308e-05 -3.0551906 0 24100 -3.0551906 -3.0551906 0.00080850558 0.00081799005 0.0005158426 0.0010916841 -3.0551906 0 24196 -3.0551906 -3.0551906 1.0153787e-05 -0.00010886725 1.454743e-05 0.00012478118 -3.0551906 0 Loop time of 8.03085 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05519019866 -3.05519056653 -3.05519056653 Force two-norm initial, final = 0.0013521 2.37752e-07 Force max component initial, final = 0.00117762 1.70767e-07 Final line search alpha, max atom move = 1 1.70767e-07 Iterations, force evaluations = 512 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8652 | 7.8652 | 7.8652 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046388 | 0.046388 | 0.046388 | 0.0 | 0.58 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.00 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.01 Other | | 0.1186 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147506 ave 147506 max 147506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147506 Ave neighs/atom = 1271.6 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 : 24196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24196 -3.0551118 -3.0551118 0.29702162 -0.21042159 0.31723974 0.78424672 -3.0551118 0 24200 -3.055112 -3.055112 -0.50872485 -0.41869411 -0.58722538 -0.52025507 -3.055112 0 24300 -3.0551121 -3.0551121 8.5314841e-05 0.0011567895 0.001181693 -0.0020825379 -3.0551121 0 24400 -3.0551121 -3.0551121 0.00764009 0.0074922944 0.011341409 0.004086566 -3.0551121 0 24500 -3.0551121 -3.0551121 -0.00035123684 -0.0028174131 0.0023344488 -0.00057074618 -3.0551121 0 24554 -3.0551121 -3.0551121 1.4449438e-05 -5.587559e-06 2.0478824e-05 2.8457048e-05 -3.0551121 0 Loop time of 5.52493 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05511180619 -3.05511212127 -3.05511212127 Force two-norm initial, final = 0.00123342 4.00036e-07 Force max component initial, final = 0.00107329 9.50403e-08 Final line search alpha, max atom move = 1 9.50403e-08 Iterations, force evaluations = 358 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4111 | 5.4111 | 5.4111 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031918 | 0.031918 | 0.031918 | 0.0 | 0.58 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.01 Other | | 0.08136 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147466 ave 147466 max 147466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147466 Ave neighs/atom = 1271.26 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 : 24554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24554 -3.0550402 -3.0550402 0.26433615 -0.20085837 0.28499158 0.70887523 -3.0550402 0 24600 -3.0550404 -3.0550404 0.072676583 0.035943007 0.12625264 0.055834097 -3.0550404 0 24700 -3.0550405 -3.0550405 -0.0055878393 0.010657791 -0.028465116 0.0010438074 -3.0550405 0 24800 -3.0550405 -3.0550405 -0.0017713362 -0.0023021105 0.002748476 -0.0057603739 -3.0550405 0 24900 -3.0550405 -3.0550405 0.005355405 0.0067296574 0.0036858569 0.0056507006 -3.0550405 0 25000 -3.0550405 -3.0550405 -0.0049688781 -0.0045238373 -0.0062138642 -0.0041689328 -3.0550405 0 25100 -3.0550405 -3.0550405 -0.00062039851 -0.00027529923 -0.001004048 -0.00058184832 -3.0550405 0 25200 -3.0550405 -3.0550405 -5.4005889e-05 -1.6931948e-05 -9.490593e-05 -5.0179791e-05 -3.0550405 0 25260 -3.0550405 -3.0550405 3.4708445e-09 -4.6647839e-10 -1.2944665e-08 2.3823677e-08 -3.0550405 0 Loop time of 11.0896 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 = -3.05504019311 -3.05504046033 -3.05504046033 Force two-norm initial, final = 0.00111898 5.71604e-09 Force max component initial, final = 0.000970156 1.31909e-09 Final line search alpha, max atom move = 0.5 6.59546e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.861 | 10.861 | 10.861 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064306 | 0.064306 | 0.064306 | 0.0 | 0.58 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.01 Other | | 0.1637 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147442 ave 147442 max 147442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147442 Ave neighs/atom = 1271.05 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 : 25260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25260 -3.0549755 -3.0549755 0.24769205 -0.16579714 0.26118251 0.64769078 -3.0549755 0 25300 -3.0549757 -3.0549757 -0.047336129 -0.01823816 -0.074444738 -0.049325489 -3.0549757 0 25400 -3.0549757 -3.0549757 0.0092634973 0.020571635 -0.0015958928 0.0088147491 -3.0549757 0 25500 -3.0549757 -3.0549757 0.001365428 -0.0029269813 0.0039696485 0.0030536166 -3.0549757 0 25600 -3.0549757 -3.0549757 -0.0035521527 -0.0042515417 -0.0013314198 -0.0050734966 -3.0549757 0 25700 -3.0549757 -3.0549757 -0.00058655844 0.0030716179 -0.0039283187 -0.00090297452 -3.0549757 0 25800 -3.0549757 -3.0549757 -8.6133294e-05 -0.00030663401 0.0001592554 -0.00011102127 -3.0549757 0 25900 -3.0549757 -3.0549757 1.6210531e-05 2.7223392e-05 6.9492314e-06 1.4458971e-05 -3.0549757 0 25972 -3.0549757 -3.0549757 3.8008341e-09 -8.8833569e-09 2.4430056e-08 -4.1441966e-09 -3.0549757 0 Loop time of 11.1788 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 = -3.0549754701 -3.05497569543 -3.05497569543 Force two-norm initial, final = 0.00101729 6.24164e-10 Force max component initial, final = 0.000886434 1.28417e-10 Final line search alpha, max atom move = 0.5 6.42086e-11 Iterations, force evaluations = 712 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064667 | 0.064667 | 0.064667 | 0.0 | 0.58 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.01 Other | | 0.1652 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147430 ave 147430 max 147430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147430 Ave neighs/atom = 1270.95 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25972 -3.0549177 -3.0549177 0.21615093 -0.15640496 0.22962509 0.57523267 -3.0549177 0 26000 -3.0549179 -3.0549179 0.008389994 -0.024839969 0.062257263 -0.012247312 -3.0549179 0 26100 -3.0549179 -3.0549179 0.01597221 0.0078343228 0.02482778 0.015254526 -3.0549179 0 26200 -3.0549179 -3.0549179 0.00056640865 -0.0078973695 -0.0011593584 0.010755954 -3.0549179 0 26300 -3.0549179 -3.0549179 -0.0037385325 -0.0051573472 -0.0028490394 -0.0032092108 -3.0549179 0 26400 -3.0549179 -3.0549179 4.2042272e-05 -1.6174965e-05 2.4826409e-05 0.00011747537 -3.0549179 0 26500 -3.0549179 -3.0549179 -2.2846031e-05 -2.3939315e-05 -6.4666269e-06 -3.8132152e-05 -3.0549179 0 26600 -3.0549179 -3.0549179 1.9010637e-05 1.1844947e-05 2.2939531e-05 2.2247432e-05 -3.0549179 0 26676 -3.0549179 -3.0549179 8.9712843e-07 -1.3179481e-06 5.9127551e-06 -1.9034217e-06 -3.0549179 0 Loop time of 11.0534 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 = -3.05491769372 -3.05491787872 -3.05491787872 Force two-norm initial, final = 0.00090658 1.19568e-08 Force max component initial, final = 0.000787279 8.09245e-09 Final line search alpha, max atom move = 0.5 4.04622e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.825 | 10.825 | 10.825 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064168 | 0.064168 | 0.064168 | 0.0 | 0.58 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.01 Other | | 0.1637 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147430 ave 147430 max 147430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147430 Ave neighs/atom = 1270.95 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 : 26676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26676 -3.0548669 -3.0548669 0.19166191 -0.13353847 0.20281616 0.50570804 -3.0548669 0 26700 -3.0548671 -3.0548671 0.0041850451 -0.075635891 0.096401026 -0.0082100001 -3.0548671 0 26800 -3.0548671 -3.0548671 -0.0037444263 0.018736251 -0.027595986 -0.0023735443 -3.0548671 0 26900 -3.0548671 -3.0548671 -0.0045432021 -0.015000491 0.006453246 -0.0050823614 -3.0548671 0 27000 -3.0548671 -3.0548671 -5.8808096e-05 1.4451262e-05 -0.0001393399 -5.1535653e-05 -3.0548671 0 27031 -3.0548671 -3.0548671 -2.2617457e-08 -3.7869779e-09 2.8038939e-08 -9.2104333e-08 -3.0548671 0 Loop time of 5.58854 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 = -3.05486692102 -3.05486707074 -3.05486707074 Force two-norm initial, final = 0.000797513 1.5428e-08 Force max component initial, final = 0.000692135 3.31074e-09 Final line search alpha, max atom move = 0.5 1.65537e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4728 | 5.4728 | 5.4728 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032462 | 0.032462 | 0.032462 | 0.0 | 0.58 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.01 Other | | 0.08278 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27031 -3.0548232 -3.0548232 0.16511606 -0.11438514 0.17431521 0.4354181 -3.0548232 0 27100 -3.0548233 -3.0548233 0.019545903 0.048378825 0.014141642 -0.0038827559 -3.0548233 0 27200 -3.0548233 -3.0548233 -4.0602103e-05 -9.1906447e-05 -9.7763269e-05 6.7863405e-05 -3.0548233 0 27300 -3.0548233 -3.0548233 9.0694579e-07 2.5846626e-06 5.5858282e-06 -5.4496534e-06 -3.0548233 0 27400 -3.0548233 -3.0548233 -3.314911e-07 5.635044e-08 -3.3038427e-07 -7.2043947e-07 -3.0548233 0 27500 -3.0548233 -3.0548233 -3.0738161e-08 -2.4213877e-07 -1.3263805e-07 2.8256234e-07 -3.0548233 0 27600 -3.0548233 -3.0548233 1.4668021e-08 2.4730772e-08 2.7127301e-08 -7.8540102e-09 -3.0548233 0 27700 -3.0548233 -3.0548233 -5.6809828e-09 -7.1610729e-09 -5.9633421e-09 -3.9185335e-09 -3.0548233 0 27735 -3.0548233 -3.0548233 4.8125653e-11 -2.1421606e-10 -4.008078e-10 7.5940082e-10 -3.0548233 0 Loop time of 11.0407 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 = -3.05482320626 -3.05482332517 -3.05482332517 Force two-norm initial, final = 0.000688079 1.63096e-12 Force max component initial, final = 0.00059594 1.03936e-12 Final line search alpha, max atom move = 0.5 5.1968e-13 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.812 | 10.812 | 10.812 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064126 | 0.064126 | 0.064126 | 0.0 | 0.58 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.01 Other | | 0.1631 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147430 ave 147430 max 147430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147430 Ave neighs/atom = 1270.95 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 : 27735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27735 -3.0547866 -3.0547866 0.14018809 -0.091944925 0.14585779 0.3666514 -3.0547866 0 27800 -3.0547867 -3.0547867 -0.0065372831 0.0067916568 -0.017602459 -0.0088010475 -3.0547867 0 27900 -3.0547867 -3.0547867 -0.0011851182 -0.001616114 0.0013602185 -0.0032994591 -3.0547867 0 28000 -3.0547867 -3.0547867 -2.3192538e-05 -7.391505e-05 -3.2796633e-05 3.7134068e-05 -3.0547867 0 28100 -3.0547867 -3.0547867 3.1057885e-07 -2.4543298e-07 7.9787812e-07 3.7929141e-07 -3.0547867 0 28114 -3.0547867 -3.0547867 -2.1577036e-07 2.1687912e-07 -5.2043676e-07 -3.4375343e-07 -3.0547867 0 Loop time of 5.94252 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05478660941 -3.05478670184 -3.05478670184 Force two-norm initial, final = 0.000579815 7.57625e-09 Force max component initial, final = 0.000501827 1.77343e-09 Final line search alpha, max atom move = 0.5 8.86717e-10 Iterations, force evaluations = 379 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.82 | 5.82 | 5.82 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034452 | 0.034452 | 0.034452 | 0.0 | 0.58 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.00 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.01 Other | | 0.08753 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147478 ave 147478 max 147478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147478 Ave neighs/atom = 1271.36 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 : 28114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28114 -3.0547572 -3.0547572 0.11146708 -0.076361452 0.11743744 0.29332526 -3.0547572 0 28200 -3.0547572 -3.0547572 -0.0026401906 -0.0021304609 -0.0010114914 -0.0047786194 -3.0547572 0 28300 -3.0547572 -3.0547572 0.00023758486 0.00061938889 -0.0013879809 0.0014813466 -3.0547572 0 28400 -3.0547572 -3.0547572 1.5288093e-05 1.8530508e-05 1.3623668e-05 1.3710102e-05 -3.0547572 0 28468 -3.0547572 -3.0547572 7.4986005e-08 -1.1656778e-06 2.909715e-07 1.0996644e-06 -3.0547572 0 Loop time of 5.56923 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 = -3.0547571567 -3.05475722682 -3.05475722682 Force two-norm initial, final = 0.000468742 2.73905e-09 Force max component initial, final = 0.00040147 1.59546e-09 Final line search alpha, max atom move = 0.5 7.97731e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4545 | 5.4545 | 5.4545 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032309 | 0.032309 | 0.032309 | 0.0 | 0.58 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.01 Other | | 0.08199 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147454 ave 147454 max 147454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147454 Ave neighs/atom = 1271.16 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 : 28468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28468 -3.0547349 -3.0547349 0.082592665 -0.058534088 0.089400878 0.2169112 -3.0547349 0 28500 -3.054735 -3.054735 0.012084367 0.01824123 0.039129312 -0.02111744 -3.054735 0 28600 -3.054735 -3.054735 -0.012176243 -0.013107056 -0.013566372 -0.0098552998 -3.054735 0 28700 -3.054735 -3.054735 -0.00053164701 0.0055841 0.0023796526 -0.0095586936 -3.054735 0 28800 -3.054735 -3.054735 0.00047552824 0.00046187651 0.00053537908 0.00042932915 -3.054735 0 28829 -3.054735 -3.054735 -0.00020759233 -0.00018122517 -0.00020337915 -0.00023817266 -3.054735 0 Loop time of 5.65361 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 = -3.05473490235 -3.05473495578 -3.05473495578 Force two-norm initial, final = 0.000354948 5.38931e-07 Force max component initial, final = 0.000296885 3.25986e-07 Final line search alpha, max atom move = 0.5 1.62993e-07 Iterations, force evaluations = 361 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.537 | 5.537 | 5.537 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032758 | 0.032758 | 0.032758 | 0.0 | 0.58 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.01 Other | | 0.08332 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147454 ave 147454 max 147454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147454 Ave neighs/atom = 1271.16 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 : 28829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28829 -3.0547199 -3.0547199 0.057097389 -0.038790302 0.060439771 0.1496427 -3.0547199 0 28900 -3.0547199 -3.0547199 0.015013884 0.022297766 0.016016577 0.0067273102 -3.0547199 0 29000 -3.0547199 -3.0547199 0.0027237081 -0.0026317751 -0.00062060105 0.011423501 -3.0547199 0 29100 -3.0547199 -3.0547199 -0.0064913219 -0.011013587 -0.0070461691 -0.0014142098 -3.0547199 0 29200 -3.0547199 -3.0547199 0.00029335259 0.0014498158 -0.0019161866 0.0013464285 -3.0547199 0 29300 -3.0547199 -3.0547199 0.00020362167 -4.612274e-05 -0.00011954725 0.00077653501 -3.0547199 0 29400 -3.0547199 -3.0547199 0.0007315593 0.00039550068 0.000853939 0.00094523821 -3.0547199 0 29500 -3.0547199 -3.0547199 5.2426377e-05 0.00022134523 0.00021222886 -0.00027629496 -3.0547199 0 29542 -3.0547199 -3.0547199 -3.0791803e-06 2.2806028e-05 2.6320128e-05 -5.8363697e-05 -3.0547199 0 Loop time of 11.1889 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 = -3.05471985812 -3.05471989848 -3.05471989848 Force two-norm initial, final = 0.000253203 1.4831e-07 Force max component initial, final = 0.000204816 7.98825e-08 Final line search alpha, max atom move = 0.5 3.99413e-08 Iterations, force evaluations = 713 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.958 | 10.958 | 10.958 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064894 | 0.064894 | 0.064894 | 0.0 | 0.58 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.01 Other | | 0.1653 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29542 -3.054712 -3.054712 0.037445914 -0.013151897 0.031568173 0.093921467 -3.054712 0 29600 -3.0547121 -3.0547121 -0.0012994902 -0.01043714 0.011223355 -0.0046846859 -3.0547121 0 29700 -3.0547121 -3.0547121 0.0045104142 0.013749221 -0.003176283 0.002958305 -3.0547121 0 29800 -3.0547121 -3.0547121 -0.00021172 -0.00031541782 -0.00011397216 -0.00020577004 -3.0547121 0 29900 -3.0547121 -3.0547121 -2.7580831e-06 -2.4107726e-05 -7.0181031e-06 2.285158e-05 -3.0547121 0 29914 -3.0547121 -3.0547121 -3.3843498e-07 -9.6671458e-07 4.6706461e-07 -5.1565498e-07 -3.0547121 0 Loop time of 5.88419 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 = -3.05471203883 -3.05471207073 -3.05471207073 Force two-norm initial, final = 0.000169532 3.69866e-09 Force max component initial, final = 0.000128551 1.32315e-09 Final line search alpha, max atom move = 0.5 6.61577e-10 Iterations, force evaluations = 372 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7633 | 5.7633 | 5.7633 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033931 | 0.033931 | 0.033931 | 0.0 | 0.58 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.01 Other | | 0.08648 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29914 -3.0547115 -3.0547115 0.0029466869 -0.0010150574 0.004004872 0.0058502461 -3.0547115 0 30000 -3.0547115 -3.0547115 -0.0046145156 -0.0094881826 -0.00099607495 -0.0033592893 -3.0547115 0 30100 -3.0547115 -3.0547115 -0.00047613946 -0.0013815158 -0.0012977468 0.0012508443 -3.0547115 0 30200 -3.0547115 -3.0547115 -5.6982093e-06 -7.0160086e-06 -2.2327636e-05 1.2249016e-05 -3.0547115 0 30269 -3.0547115 -3.0547115 -1.3017545e-10 -1.5861648e-09 -5.8458768e-09 7.0415152e-09 -3.0547115 0 Loop time of 5.57626 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 = -3.05471145568 -3.05471148526 -3.05471148526 Force two-norm initial, final = 9.61141e-05 1.24362e-09 Force max component initial, final = 3.48374e-05 2.92837e-10 Final line search alpha, max atom move = 0.5 1.46418e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.461 | 5.461 | 5.461 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032564 | 0.032564 | 0.032564 | 0.0 | 0.58 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.01 Other | | 0.08226 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30269 -3.0547181 -3.0547181 -0.015068644 0.029568737 -0.014023716 -0.060750954 -3.0547181 0 30300 -3.0547181 -3.0547181 0.0012193441 -0.019400654 0.015300034 0.0077586516 -3.0547181 0 30400 -3.0547181 -3.0547181 0.0015753283 0.0037236461 0.0010192736 -1.6934751e-05 -3.0547181 0 30500 -3.0547181 -3.0547181 -0.00018007375 -0.00010096471 -9.7491953e-05 -0.0003417646 -3.0547181 0 30600 -3.0547181 -3.0547181 -2.0326575e-06 2.722725e-07 -5.7057756e-06 -6.6446943e-07 -3.0547181 0 30625 -3.0547181 -3.0547181 5.0577596e-09 -1.3093909e-08 3.457649e-09 2.4809539e-08 -3.0547181 0 Loop time of 5.59253 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05471809474 -3.05471812653 -3.05471812653 Force two-norm initial, final = 0.000136528 2.90817e-10 Force max component initial, final = 8.31505e-05 5.5304e-11 Final line search alpha, max atom move = 0.5 2.7652e-11 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4776 | 5.4776 | 5.4776 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032284 | 0.032284 | 0.032284 | 0.0 | 0.58 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.01 Other | | 0.08211 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30625 -3.054732 -3.054732 -0.047712027 0.040920728 -0.050211343 -0.13384547 -3.054732 0 30700 -3.054732 -3.054732 0.019379591 0.023023879 0.020893051 0.014221843 -3.054732 0 30800 -3.054732 -3.054732 0.0067886144 -0.0029938068 9.7438992e-05 0.023262211 -3.054732 0 30900 -3.054732 -3.054732 -0.0023077154 -0.0043297574 -0.0038983244 0.0013049355 -3.054732 0 31000 -3.054732 -3.054732 -0.00037794645 -0.00010173625 3.6940943e-06 -0.0010357972 -3.054732 0 31100 -3.054732 -3.054732 0.00011811683 0.00017648307 6.701269e-05 0.00011085474 -3.054732 0 31151 -3.054732 -3.054732 -7.2656032e-05 -8.4435398e-05 -0.000133846 3.1330502e-07 -3.054732 0 Loop time of 8.23639 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05473198257 -3.05473202102 -3.05473202102 Force two-norm initial, final = 0.000230704 2.18669e-07 Force max component initial, final = 0.000183196 1.83196e-07 Final line search alpha, max atom move = 1 1.83196e-07 Iterations, force evaluations = 526 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0662 | 8.0662 | 8.0662 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047841 | 0.047841 | 0.047841 | 0.0 | 0.58 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.01 Other | | 0.1216 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31151 -3.0547531 -3.0547531 -0.078473391 0.055220217 -0.080993406 -0.20964698 -3.0547531 0 31200 -3.0547531 -3.0547531 0.025085537 0.016022101 0.046185056 0.013049453 -3.0547531 0 31300 -3.0547531 -3.0547531 0.0066359071 0.010422013 0.0066255879 0.00286012 -3.0547531 0 31345 -3.0547531 -3.0547531 5.0736885e-05 6.2209593e-05 5.3193742e-05 3.680732e-05 -3.0547531 0 Loop time of 3.04663 on 1 procs for 194 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05475307125 -3.05475312119 -3.05475312119 Force two-norm initial, final = 0.00034011 1.38377e-07 Force max component initial, final = 0.000286945 8.51461e-08 Final line search alpha, max atom move = 1 8.51461e-08 Iterations, force evaluations = 194 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.984 | 2.984 | 2.984 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017564 | 0.017564 | 0.017564 | 0.0 | 0.58 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Other | | 0.04477 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31345 -3.0547814 -3.0547814 -0.10529304 0.069505525 -0.1013132 -0.28407143 -3.0547814 0 31400 -3.0547814 -3.0547814 -0.010874375 -0.011038331 -0.010934177 -0.010650616 -3.0547814 0 31500 -3.0547814 -3.0547814 0.0095322614 0.0074954031 0.0078645992 0.013236782 -3.0547814 0 31600 -3.0547814 -3.0547814 -0.00053505996 0.00042895325 0.00011397137 -0.0021481045 -3.0547814 0 31609 -3.0547814 -3.0547814 -7.8922318e-05 -0.00026668506 -0.00022141181 0.00025132991 -3.0547814 0 Loop time of 4.15063 on 1 procs for 264 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05478135331 -3.05478141987 -3.05478141987 Force two-norm initial, final = 0.000446988 6.52754e-07 Force max component initial, final = 0.000388808 3.65009e-07 Final line search alpha, max atom move = 1 3.65009e-07 Iterations, force evaluations = 264 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0647 | 4.0647 | 4.0647 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024107 | 0.024107 | 0.024107 | 0.0 | 0.58 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.01 Other | | 0.06144 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31609 -3.0548168 -3.0548168 -0.13221077 0.092671359 -0.13759464 -0.35170901 -3.0548168 0 31700 -3.0548169 -3.0548169 0.018102277 0.022738159 0.025259217 0.0063094551 -3.0548169 0 31800 -3.0548169 -3.0548169 -0.0002228729 -4.3784717e-05 3.7427883e-05 -0.00066226188 -3.0548169 0 31900 -3.0548169 -3.0548169 0.00013896086 -0.00027635403 -2.4873914e-05 0.00071811053 -3.0548169 0 31964 -3.0548169 -3.0548169 -6.7472074e-09 3.725478e-06 -3.69944e-06 -4.6279628e-08 -3.0548169 0 Loop time of 5.54945 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 = -3.05481679167 -3.05481687894 -3.05481687894 Force two-norm initial, final = 0.000556842 2.28983e-08 Force max component initial, final = 0.000481381 5.09897e-09 Final line search alpha, max atom move = 0.5 2.54949e-09 Iterations, force evaluations = 355 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4344 | 5.4344 | 5.4344 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032521 | 0.032521 | 0.032521 | 0.0 | 0.59 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.01 Other | | 0.08199 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31964 -3.0548593 -3.0548593 -0.1587335 0.1118337 -0.1656151 -0.42241909 -3.0548593 0 32000 -3.0548594 -3.0548594 -0.0035242262 -0.0095811317 0.0035889888 -0.0045805357 -3.0548594 0 32100 -3.0548595 -3.0548595 -0.0075306134 -0.01806403 0.0078946157 -0.012422426 -3.0548595 0 32200 -3.0548595 -3.0548595 0.00015209287 0.00029189142 4.7356525e-05 0.00011703066 -3.0548595 0 32300 -3.0548595 -3.0548595 -1.3497939e-06 -3.1265681e-06 -2.1865632e-06 1.2637495e-06 -3.0548595 0 32319 -3.0548595 -3.0548595 -8.2540243e-10 3.3372217e-08 -2.9980991e-08 -5.8674333e-09 -3.0548595 0 Loop time of 5.58728 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 = -3.05485934324 -3.05485945617 -3.05485945617 Force two-norm initial, final = 0.000666127 3.76942e-09 Force max component initial, final = 0.000578156 8.7308e-10 Final line search alpha, max atom move = 0.5 4.3654e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4722 | 5.4722 | 5.4722 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032457 | 0.032457 | 0.032457 | 0.0 | 0.58 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.01 Other | | 0.08209 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147462 ave 147462 max 147462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147462 Ave neighs/atom = 1271.22 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 : 32319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32319 -3.054909 -3.054909 -0.17963925 0.14355481 -0.19370767 -0.4887649 -3.054909 0 32400 -3.0549091 -3.0549091 -0.00089054717 0.0013749075 0.0019438988 -0.0059904478 -3.0549091 0 32500 -3.0549091 -3.0549091 0.0022709161 0.0017472081 0.0016554627 0.0034100776 -3.0549091 0 32600 -3.0549091 -3.0549091 -0.00012246611 0.0011378602 -0.00082458062 -0.0006806779 -3.0549091 0 32672 -3.0549091 -3.0549091 -8.7533431e-06 -4.7847272e-05 3.298763e-05 -1.1400388e-05 -3.0549091 0 Loop time of 5.54445 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05490896405 -3.05490910647 -3.05490910647 Force two-norm initial, final = 0.00077471 1.33888e-07 Force max component initial, final = 0.000668956 6.54859e-08 Final line search alpha, max atom move = 0.5 3.2743e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4298 | 5.4298 | 5.4298 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03231 | 0.03231 | 0.03231 | 0.0 | 0.58 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.01 Other | | 0.08187 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147462 ave 147462 max 147462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147462 Ave neighs/atom = 1271.22 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 : 32672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32672 -3.0549656 -3.0549656 -0.20216316 0.17134693 -0.21986013 -0.55797629 -3.0549656 0 32700 -3.0549658 -3.0549658 0.014942738 0.044058001 0.02464101 -0.023870797 -3.0549658 0 32800 -3.0549658 -3.0549658 0.017200579 0.030284979 -0.003531148 0.024847906 -3.0549658 0 32900 -3.0549658 -3.0549658 -0.0016260573 -0.0047334745 0.00053739441 -0.00068209182 -3.0549658 0 33000 -3.0549658 -3.0549658 -0.00014456615 -0.00015724421 -0.00012456932 -0.00015188492 -3.0549658 0 33032 -3.0549658 -3.0549658 2.1227074e-08 -8.9615582e-06 2.2188208e-05 -1.3162969e-05 -3.0549658 0 Loop time of 5.64413 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 = -3.05496562179 -3.05496579814 -3.05496579814 Force two-norm initial, final = 0.000884857 3.9702e-08 Force max component initial, final = 0.000763674 3.03676e-08 Final line search alpha, max atom move = 0.5 1.51838e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5277 | 5.5277 | 5.5277 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032802 | 0.032802 | 0.032802 | 0.0 | 0.58 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.00 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.01 Other | | 0.08313 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147462 ave 147462 max 147462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147462 Ave neighs/atom = 1271.22 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 : 33032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33032 -3.0550292 -3.0550292 -0.23716526 0.16875957 -0.25032914 -0.62992622 -3.0550292 0 33100 -3.0550295 -3.0550295 0.011454126 -0.012505008 0.072166586 -0.0252992 -3.0550295 0 33200 -3.0550295 -3.0550295 0.0060611715 0.0015959591 -0.0019063899 0.018493945 -3.0550295 0 33300 -3.0550295 -3.0550295 -0.0078764976 -0.0079362551 -0.0065927346 -0.009100503 -3.0550295 0 33393 -3.0550295 -3.0550295 -7.5029866e-07 1.9352436e-06 3.6001699e-06 -7.7863094e-06 -3.0550295 0 Loop time of 5.66333 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 = -3.05502924695 -3.05502946269 -3.05502946269 Force two-norm initial, final = 0.000990048 1.60239e-08 Force max component initial, final = 0.000862138 1.06566e-08 Final line search alpha, max atom move = 0.5 5.32831e-09 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5463 | 5.5463 | 5.5463 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033078 | 0.033078 | 0.033078 | 0.0 | 0.58 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.01 Other | | 0.08347 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147462 ave 147462 max 147462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147462 Ave neighs/atom = 1271.22 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 : 33393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33393 -3.0550998 -3.0550998 -0.26086277 0.19324318 -0.27855033 -0.69728116 -3.0550998 0 33400 -3.0550999 -3.0550999 0.21050367 0.031830259 0.31749894 0.28218181 -3.0550999 0 33500 -3.0551 -3.0551 -0.0015612146 -0.0037197503 -0.0078381645 0.0068742709 -3.0551 0 33600 -3.0551 -3.0551 -0.00073474443 0.0015195024 -0.00075410571 -0.00296963 -3.0551 0 33700 -3.0551 -3.0551 4.9551605e-06 7.3667352e-06 2.857783e-06 4.6409633e-06 -3.0551 0 33800 -3.0551 -3.0551 1.2730717e-06 1.0549123e-06 -9.6776958e-08 2.8610797e-06 -3.0551 0 33900 -3.0551 -3.0551 -1.2319781e-07 8.2427357e-07 1.4982818e-07 -1.3436952e-06 -3.0551 0 34000 -3.0551 -3.0551 -3.4866335e-10 -3.4252941e-10 -5.0444266e-10 -1.9901798e-10 -3.0551 0 34016 -3.0551 -3.0551 2.3590075e-10 4.3655526e-10 2.0945692e-10 6.1690078e-11 -3.0551 0 Loop time of 9.79903 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05509975619 -3.05510001418 -3.05510001418 Force two-norm initial, final = 0.00109778 7.03344e-13 Force max component initial, final = 0.000954309 5.97463e-13 Final line search alpha, max atom move = 1 5.97463e-13 Iterations, force evaluations = 623 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5966 | 9.5966 | 9.5966 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05694 | 0.05694 | 0.05694 | 0.0 | 0.58 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.01 Other | | 0.1445 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147462 ave 147462 max 147462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147462 Ave neighs/atom = 1271.22 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 : 34016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34016 -3.0551771 -3.0551771 -0.29333389 0.19789765 -0.31046603 -0.7674333 -3.0551771 0 34100 -3.0551774 -3.0551774 -0.00097186894 -0.019164348 0.021309641 -0.0050609002 -3.0551774 0 34200 -3.0551774 -3.0551774 0.0033643554 0.0058349506 -0.0032878507 0.0075459663 -3.0551774 0 34300 -3.0551774 -3.0551774 0.0032376957 0.0054461541 0.0037465495 0.00052038351 -3.0551774 0 34400 -3.0551774 -3.0551774 0.0055195566 0.0055643066 0.0011726395 0.0098217236 -3.0551774 0 34500 -3.0551774 -3.0551774 1.0793549e-05 0.0012010775 -0.00014071878 -0.0010279781 -3.0551774 0 34514 -3.0551774 -3.0551774 -3.2684953e-05 7.0977762e-06 0.00018638212 -0.00029153476 -3.0551774 0 Loop time of 7.81292 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05517707136 -3.055177376 -3.055177376 Force two-norm initial, final = 0.00120431 5.5913e-07 Force max component initial, final = 0.0010503 3.98993e-07 Final line search alpha, max atom move = 1 3.98993e-07 Iterations, force evaluations = 498 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6516 | 7.6516 | 7.6516 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045428 | 0.045428 | 0.045428 | 0.0 | 0.58 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.01 Other | | 0.1152 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147438 ave 147438 max 147438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147438 Ave neighs/atom = 1271.02 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 : 34514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34514 -3.0552611 -3.0552611 -0.31260102 0.22665571 -0.33494254 -0.82951623 -3.0552611 0 34600 -3.0552614 -3.0552614 -0.028388745 -6.7278605e-05 -0.014457072 -0.070641884 -3.0552614 0 34700 -3.0552614 -3.0552614 -0.00036949546 0.0043733322 0.0056914658 -0.011173284 -3.0552614 0 34800 -3.0552614 -3.0552614 0.0019325388 0.0045808884 0.0039543371 -0.002737609 -3.0552614 0 34900 -3.0552614 -3.0552614 0.0044624938 0.0040996044 0.0056446 0.0036432768 -3.0552614 0 35000 -3.0552614 -3.0552614 0.00078005137 -0.0012283984 2.854194e-05 0.0035400105 -3.0552614 0 35100 -3.0552614 -3.0552614 -0.0002001441 -0.00018730354 -0.00043114236 1.8013609e-05 -3.0552614 0 35200 -3.0552614 -3.0552614 -1.2724092e-05 -1.3832049e-05 1.015644e-05 -3.4496667e-05 -3.0552614 0 35218 -3.0552614 -3.0552614 1.0088755e-06 3.2879884e-05 -1.9241869e-05 -1.0611389e-05 -3.0552614 0 Loop time of 11.0751 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 = -3.05526108444 -3.05526143836 -3.05526143836 Force two-norm initial, final = 0.00130518 5.6531e-08 Force max component initial, final = 0.00113525 4.49972e-08 Final line search alpha, max atom move = 1 4.49972e-08 Iterations, force evaluations = 704 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.846 | 10.846 | 10.846 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064705 | 0.064705 | 0.064705 | 0.0 | 0.58 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.01 Other | | 0.1635 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147430 ave 147430 max 147430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147430 Ave neighs/atom = 1270.95 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 : 35218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35218 -3.0553517 -3.0553517 -0.33680616 0.24624941 -0.36339577 -0.89327213 -3.0553517 0 35300 -3.0553521 -3.0553521 -0.0034686416 0.025080197 -0.0031386761 -0.032347445 -3.0553521 0 35400 -3.0553521 -3.0553521 -0.00034405648 -0.00029405112 -0.00041152316 -0.00032659516 -3.0553521 0 35500 -3.0553521 -3.0553521 0.00052154397 0.00039953701 0.00063801969 0.0005270752 -3.0553521 0 35574 -3.0553521 -3.0553521 7.2714781e-09 -1.3169873e-07 9.443345e-08 5.9079717e-08 -3.0553521 0 Loop time of 5.54569 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05535168091 -3.05535208679 -3.05535208679 Force two-norm initial, final = 0.00140706 7.81922e-09 Force max component initial, final = 0.00122248 1.70371e-09 Final line search alpha, max atom move = 0.5 8.51857e-10 Iterations, force evaluations = 356 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.431 | 5.431 | 5.431 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032355 | 0.032355 | 0.032355 | 0.0 | 0.58 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.01 Other | | 0.08178 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147422 ave 147422 max 147422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147422 Ave neighs/atom = 1270.88 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 : 35574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35574 -3.0554487 -3.0554487 -0.36051387 0.26592885 -0.39160947 -0.955861 -3.0554487 0 35600 -3.0554492 -3.0554492 -0.0077761629 0.0041116319 -0.0058853558 -0.021554765 -3.0554492 0 35700 -3.0554492 -3.0554492 0.0032050006 0.0023978492 0.0020584366 0.005158716 -3.0554492 0 35800 -3.0554492 -3.0554492 0.00076378687 0.00049726108 0.0038009473 -0.0020068477 -3.0554492 0 35900 -3.0554492 -3.0554492 -3.4082379e-05 0.00028866175 -0.00049917797 0.00010826908 -3.0554492 0 35929 -3.0554492 -3.0554492 -8.489426e-08 -9.5033626e-07 5.1913603e-07 1.7651744e-07 -3.0554492 0 Loop time of 5.58043 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 = -3.05544873513 -3.05544919616 -3.05544919616 Force two-norm initial, final = 0.00150737 3.75187e-08 Force max component initial, final = 0.00130811 1.07583e-08 Final line search alpha, max atom move = 0.5 5.37914e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4652 | 5.4652 | 5.4652 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032504 | 0.032504 | 0.032504 | 0.0 | 0.58 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.00 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.01 Other | | 0.08225 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147446 ave 147446 max 147446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147446 Ave neighs/atom = 1271.09 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 : 35929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35929 -3.0555521 -3.0555521 -0.38363124 0.28579849 -0.41982078 -1.0168714 -3.0555521 0 36000 -3.0555526 -3.0555526 0.0073745231 0.016561363 -0.02359124 0.029153446 -3.0555526 0 36100 -3.0555526 -3.0555526 -0.0022957996 -0.0033294352 -0.0023967928 -0.0011611708 -3.0555526 0 36200 -3.0555526 -3.0555526 -4.7116812e-05 -0.0010271835 0.0014376694 -0.0005518363 -3.0555526 0 36285 -3.0555526 -3.0555526 1.0031918e-07 3.6693166e-07 -3.9726057e-07 3.3128644e-07 -3.0555526 0 Loop time of 5.58856 on 1 procs for 356 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 = -3.05555210726 -3.05555262572 -3.05555262572 Force two-norm initial, final = 0.00160577 1.41918e-08 Force max component initial, final = 0.00139157 3.2141e-09 Final line search alpha, max atom move = 0.5 1.60705e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4727 | 5.4727 | 5.4727 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032755 | 0.032755 | 0.032755 | 0.0 | 0.59 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.01 Other | | 0.08259 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147462 ave 147462 max 147462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147462 Ave neighs/atom = 1271.22 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 : 36285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36285 -3.0556616 -3.0556616 -0.40702384 0.30464027 -0.44795274 -1.077759 -3.0556616 0 36300 -3.0556622 -3.0556622 0.072462274 -0.20469855 0.22024634 0.20183904 -3.0556622 0 36400 -3.0556622 -3.0556622 0.0016020039 -0.0010578117 -0.00042008588 0.0062839092 -3.0556622 0 36500 -3.0556622 -3.0556622 -0.0030803144 -0.0042730942 -0.0040796536 -0.00088819546 -3.0556622 0 36600 -3.0556622 -3.0556622 -0.00073819819 -0.00036472445 -0.00048166492 -0.0013682052 -3.0556622 0 36638 -3.0556622 -3.0556622 3.8660659e-05 3.521985e-05 3.6376434e-05 4.4385694e-05 -3.0556622 0 Loop time of 5.5416 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05566164982 -3.05566222828 -3.05566222828 Force two-norm initial, final = 0.00170352 1.17089e-07 Force max component initial, final = 0.00147486 6.07399e-08 Final line search alpha, max atom move = 0.5 3.037e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4274 | 5.4274 | 5.4274 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032247 | 0.032247 | 0.032247 | 0.0 | 0.58 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.01 Other | | 0.08148 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147462 ave 147462 max 147462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147462 Ave neighs/atom = 1271.22 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 : 36638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36638 -3.0557772 -3.0557772 -0.42966125 0.32110418 -0.47653286 -1.1335551 -3.0557772 0 36700 -3.0557778 -3.0557778 0.03170491 -0.0017794446 0.011098597 0.085795576 -3.0557778 0 36800 -3.0557778 -3.0557778 -0.0083454633 -0.011285527 -0.010690714 -0.0030601484 -3.0557778 0 36900 -3.0557778 -3.0557778 -0.0013528349 0.0072651772 0.0014478448 -0.012771527 -3.0557778 0 37000 -3.0557778 -3.0557778 -0.0015584977 0.00015931862 -0.002518562 -0.0023162496 -3.0557778 0 37051 -3.0557778 -3.0557778 -2.9818613e-05 -4.6307769e-05 1.4207017e-05 -5.7355087e-05 -3.0557778 0 Loop time of 6.47214 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 = -3.05577718967 -3.05577782822 -3.05577782822 Force two-norm initial, final = 0.00179451 1.8719e-07 Force max component initial, final = 0.00155118 7.84861e-08 Final line search alpha, max atom move = 1 7.84861e-08 Iterations, force evaluations = 413 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.337 | 6.337 | 6.337 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038339 | 0.038339 | 0.038339 | 0.0 | 0.59 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.00 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.01 Other | | 0.09623 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147462 ave 147462 max 147462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147462 Ave neighs/atom = 1271.22 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 : 37051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37051 -3.0558985 -3.0558985 -0.4452071 0.34848652 -0.49645106 -1.1876567 -3.0558985 0 37100 -3.0558992 -3.0558992 0.023237933 0.018186042 0.019674872 0.031852886 -3.0558992 0 37200 -3.0558992 -3.0558992 0.0040849986 0.00080140532 0.0017106972 0.0097428933 -3.0558992 0 37300 -3.0558992 -3.0558992 0.00034641924 -0.0010087246 -0.00072258023 0.0027705625 -3.0558992 0 37400 -3.0558992 -3.0558992 -2.4647614e-06 -8.1092913e-06 -6.3827039e-06 7.0977111e-06 -3.0558992 0 37404 -3.0558992 -3.0558992 -1.2371463e-07 -6.4659048e-07 -4.4383864e-07 7.1928523e-07 -3.0558992 0 Loop time of 5.59383 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05589852783 -3.05589922761 -3.05589922761 Force two-norm initial, final = 0.00188271 4.06602e-09 Force max component initial, final = 0.00162517 1.09334e-09 Final line search alpha, max atom move = 0.5 5.46672e-10 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4789 | 5.4789 | 5.4789 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032388 | 0.032388 | 0.032388 | 0.0 | 0.58 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.01 Other | | 0.08203 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147502 ave 147502 max 147502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147502 Ave neighs/atom = 1271.57 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 : 37404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37404 -3.0560254 -3.0560254 -0.46890923 0.36699639 -0.53222347 -1.2415006 -3.0560254 0 37500 -3.0560262 -3.0560262 0.0077592859 0.0012078649 0.0015507648 0.020519228 -3.0560262 0 37600 -3.0560262 -3.0560262 -0.0012120875 -0.0015462836 -0.00061381599 -0.001476163 -3.0560262 0 37700 -3.0560262 -3.0560262 3.6964335e-05 0.00012142493 -1.4676606e-05 4.1446833e-06 -3.0560262 0 37800 -3.0560262 -3.0560262 -1.1668213e-05 -1.214234e-05 -6.3718456e-06 -1.6490454e-05 -3.0560262 0 37900 -3.0560262 -3.0560262 6.084565e-06 -2.9482568e-08 7.3763846e-06 1.0906793e-05 -3.0560262 0 38000 -3.0560262 -3.0560262 -1.6812834e-07 -1.971039e-07 -1.1984035e-07 -1.8744077e-07 -3.0560262 0 38100 -3.0560262 -3.0560262 5.5033257e-09 4.3410414e-09 6.608661e-09 5.5602745e-09 -3.0560262 0 38108 -3.0560262 -3.0560262 -8.8408309e-10 5.613822e-11 -2.4103963e-10 -2.4673479e-09 -3.0560262 0 Loop time of 11.0456 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 = -3.05602543865 -3.05602620106 -3.05602620106 Force two-norm initial, final = 0.00197537 6.02498e-12 Force max component initial, final = 0.0016988 3.3762e-12 Final line search alpha, max atom move = 0.5 1.6881e-12 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.818 | 10.818 | 10.818 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064384 | 0.064384 | 0.064384 | 0.0 | 0.58 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.01 Other | | 0.1623 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147506 ave 147506 max 147506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147506 Ave neighs/atom = 1271.6 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 : 38108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38108 -3.0561577 -3.0561577 -0.48802289 0.38782468 -0.56010184 -1.2917915 -3.0561577 0 38200 -3.0561585 -3.0561585 -0.033944095 -0.061458229 -0.0023911077 -0.037982948 -3.0561585 0 38300 -3.0561585 -3.0561585 0.00090934894 -0.00066114813 0.0044279145 -0.0010387195 -3.0561585 0 38400 -3.0561585 -3.0561585 9.8080466e-06 2.2643207e-05 9.633325e-06 -2.8523925e-06 -3.0561585 0 38462 -3.0561585 -3.0561585 -5.0164102e-07 -3.2555797e-07 -3.3665226e-06 2.1871575e-06 -3.0561585 0 Loop time of 5.56091 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 = -3.05615767969 -3.05615850391 -3.05615850391 Force two-norm initial, final = 0.00206052 6.01339e-09 Force max component initial, final = 0.00176757 4.60634e-09 Final line search alpha, max atom move = 0.5 2.30317e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4466 | 5.4466 | 5.4466 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03223 | 0.03223 | 0.03223 | 0.0 | 0.58 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.01 Other | | 0.08161 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147450 ave 147450 max 147450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147450 Ave neighs/atom = 1271.12 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 : 38462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38462 -3.056295 -3.056295 -0.49694811 0.41154675 -0.57922935 -1.3231617 -3.056295 0 38500 -3.0562958 -3.0562958 -0.029846666 -0.058990913 -0.02305588 -0.0074932042 -3.0562958 0 38600 -3.0562959 -3.0562959 0.0017961651 0.0030599547 0.013564202 -0.011235661 -3.0562959 0 38700 -3.0562959 -3.0562959 0.001302668 0.0012573453 -0.0046873419 0.0073380005 -3.0562959 0 38800 -3.0562959 -3.0562959 -0.00018213636 -0.00022904864 8.692465e-05 -0.00040428511 -3.0562959 0 38820 -3.0562959 -3.0562959 1.2342116e-05 4.1445424e-05 -2.3273577e-05 1.8854502e-05 -3.0562959 0 Loop time of 5.63346 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 = -3.05629498655 -3.05629586824 -3.05629586824 Force two-norm initial, final = 0.00211983 8.8118e-08 Force max component initial, final = 0.00181044 5.67059e-08 Final line search alpha, max atom move = 0.5 2.83529e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5174 | 5.5174 | 5.5174 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032737 | 0.032737 | 0.032737 | 0.0 | 0.58 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.01 Other | | 0.08278 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147506 ave 147506 max 147506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147506 Ave neighs/atom = 1271.6 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 : 38820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38820 -3.0564371 -3.0564371 -0.5102052 0.44240687 -0.60645895 -1.3665635 -3.0564371 0 38900 -3.056438 -3.056438 0.025582353 0.0051947629 0.039194379 0.032357917 -3.056438 0 39000 -3.056438 -3.056438 -0.0063247283 0.0035248635 -0.013215627 -0.0092834216 -3.056438 0 39100 -3.056438 -3.056438 0.0013242449 0.0029596198 0.0015617666 -0.00054865162 -3.056438 0 39200 -3.056438 -3.056438 -0.0003220652 -0.0023638992 -0.0014914162 0.0028891198 -3.056438 0 39258 -3.056438 -3.056438 6.2635837e-06 5.7294448e-06 1.2967766e-05 9.3540211e-08 -3.056438 0 Loop time of 6.85426 on 1 procs for 438 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 = -3.05643706739 -3.05643800733 -3.05643800733 Force two-norm initial, final = 0.00219993 2.13418e-07 Force max component initial, final = 0.00186977 4.97108e-08 Final line search alpha, max atom move = 0.5 2.48554e-08 Iterations, force evaluations = 438 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7129 | 6.7129 | 6.7129 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03989 | 0.03989 | 0.03989 | 0.0 | 0.58 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.01 Other | | 0.1009 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147578 ave 147578 max 147578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147578 Ave neighs/atom = 1272.22 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 : 39258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39258 -3.0565836 -3.0565836 -0.54423701 0.43512927 -0.64240518 -1.4254351 -3.0565836 0 39300 -3.0565846 -3.0565846 0.10527773 0.056942691 0.060386827 0.19850366 -3.0565846 0 39400 -3.0565846 -3.0565846 0.037346692 0.039377092 0.05884441 0.013818572 -3.0565846 0 39500 -3.0565846 -3.0565846 0.0052043479 0.005871704 0.007486872 0.0022544678 -3.0565846 0 39600 -3.0565846 -3.0565846 -0.0031067588 0.0014490434 -0.0017644442 -0.0090048755 -3.0565846 0 39700 -3.0565846 -3.0565846 0.0020296284 0.0040889838 0.0018636538 0.00013624766 -3.0565846 0 39800 -3.0565846 -3.0565846 -2.1206062e-05 3.7438307e-05 3.2979993e-05 -0.00013403648 -3.0565846 0 39900 -3.0565846 -3.0565846 -2.5958279e-05 -2.761951e-05 -1.8131392e-05 -3.2123935e-05 -3.0565846 0 39974 -3.0565846 -3.0565846 1.532097e-08 3.0891683e-08 7.0575531e-09 8.0136748e-09 -3.0565846 0 Loop time of 11.2153 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 = -3.05658364439 -3.05658464909 -3.05658464909 Force two-norm initial, final = 0.00228849 7.05284e-10 Force max component initial, final = 0.00195026 1.6683e-10 Final line search alpha, max atom move = 0.5 8.34152e-11 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.983 | 10.983 | 10.983 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065333 | 0.065333 | 0.065333 | 0.0 | 0.58 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.01 Other | | 0.1656 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147578 ave 147578 max 147578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147578 Ave neighs/atom = 1272.22 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 : 39974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39974 -3.0567344 -3.0567344 -0.54766455 0.4726106 -0.66570854 -1.4498957 -3.0567344 0 40000 -3.0567354 -3.0567354 0.00029429061 -0.011547733 0.015893475 -0.0034628696 -3.0567354 0 40100 -3.0567354 -3.0567354 -0.016566198 -0.032504217 -0.016704093 -0.00049028394 -3.0567354 0 40200 -3.0567354 -3.0567354 -0.0018433265 -0.0032882165 -0.0017990392 -0.00044272368 -3.0567354 0 40300 -3.0567354 -3.0567354 -3.4764222e-05 -0.00011431528 2.4736873e-07 9.775245e-06 -3.0567354 0 40329 -3.0567354 -3.0567354 -1.9026214e-09 -1.6764745e-07 3.8211736e-07 -2.2017777e-07 -3.0567354 0 Loop time of 5.56637 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 = -3.05673437729 -3.05673542881 -3.05673542881 Force two-norm initial, final = 0.00234629 1.68713e-08 Force max component initial, final = 0.00198366 3.78447e-09 Final line search alpha, max atom move = 0.5 1.89223e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4515 | 5.4515 | 5.4515 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032302 | 0.032302 | 0.032302 | 0.0 | 0.58 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.01 Other | | 0.08212 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147578 ave 147578 max 147578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147578 Ave neighs/atom = 1272.22 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 : 40329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40329 -3.0568888 -3.0568888 -0.56595019 0.49526661 -0.69690258 -1.4962146 -3.0568888 0 40400 -3.0568899 -3.0568899 -0.00023288332 0.017660256 0.0026004877 -0.020959394 -3.0568899 0 40500 -3.0568899 -3.0568899 0.0015428485 0.00256233 0.0003285345 0.0017376812 -3.0568899 0 40600 -3.0568899 -3.0568899 0.00011830237 -0.00030486182 0.00039207959 0.00026768935 -3.0568899 0 40684 -3.0568899 -3.0568899 -3.249347e-07 -5.5354978e-07 -2.8321788e-07 -1.3803643e-07 -3.0568899 0 Loop time of 5.60338 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 = -3.05688879957 -3.05688990409 -3.05688990409 Force two-norm initial, final = 0.00242816 4.1397e-08 Force max component initial, final = 0.00204696 9.16597e-09 Final line search alpha, max atom move = 0.5 4.58299e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.488 | 5.488 | 5.488 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032558 | 0.032558 | 0.032558 | 0.0 | 0.58 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.01 Other | | 0.08238 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147498 ave 147498 max 147498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147498 Ave neighs/atom = 1271.53 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 : 40684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40684 -3.0570465 -3.0570465 -0.57531078 0.52245833 -0.72340492 -1.5249857 -3.0570465 0 40700 -3.0570475 -3.0570475 -0.026538911 -0.016311519 -0.020449592 -0.042855622 -3.0570475 0 40800 -3.0570476 -3.0570476 -0.00021619736 -0.0013418782 4.5150923e-05 0.00064813519 -3.0570476 0 40900 -3.0570476 -3.0570476 -5.2928283e-05 8.3665268e-05 -0.0013486067 0.0011061566 -3.0570476 0 41000 -3.0570476 -3.0570476 1.3197403e-05 -8.1695587e-06 -2.0417052e-06 4.9803472e-05 -3.0570476 0 41039 -3.0570476 -3.0570476 -2.5155142e-09 6.0722637e-09 -9.7456768e-09 -3.8731295e-09 -3.0570476 0 Loop time of 5.58322 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 = -3.05704649134 -3.05704764031 -3.05704764031 Force two-norm initial, final = 0.00248877 1.86863e-09 Force max component initial, final = 0.00208625 3.65644e-10 Final line search alpha, max atom move = 0.5 1.82822e-10 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4683 | 5.4683 | 5.4683 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032402 | 0.032402 | 0.032402 | 0.0 | 0.58 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.01 Other | | 0.08196 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147650 ave 147650 max 147650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147650 Ave neighs/atom = 1272.84 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 : 41039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41039 -3.057207 -3.057207 -0.58658005 0.53994254 -0.7495023 -1.5501804 -3.057207 0 41100 -3.0572081 -3.0572081 -0.059740124 -0.16805185 -0.035584505 0.024415987 -3.0572081 0 41200 -3.0572082 -3.0572082 0.0016943526 0.0036419563 -0.0084812834 0.0099223848 -3.0572082 0 41300 -3.0572082 -3.0572082 0.0025701239 0.0016745864 0.0033746622 0.0026611232 -3.0572082 0 41400 -3.0572082 -3.0572082 0.00035085328 0.00022343223 0.00029136933 0.0005377583 -3.0572082 0 41433 -3.0572082 -3.0572082 -5.9209515e-06 0.00010973895 -0.00011888651 -8.6152906e-06 -3.0572082 0 Loop time of 6.16267 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05720698295 -3.05720817138 -3.05720817138 Force two-norm initial, final = 0.00254107 4.63094e-07 Force max component initial, final = 0.00212065 1.62633e-07 Final line search alpha, max atom move = 0.5 8.13167e-08 Iterations, force evaluations = 394 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0351 | 6.0351 | 6.0351 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036104 | 0.036104 | 0.036104 | 0.0 | 0.59 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.01 Other | | 0.09095 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147674 ave 147674 max 147674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147674 Ave neighs/atom = 1273.05 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 : 41433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41433 -3.0573698 -3.0573698 -0.5941278 0.56275953 -0.7752584 -1.5698845 -3.0573698 0 41500 -3.057371 -3.057371 -0.04536292 0.026418134 -0.022191362 -0.14031553 -3.057371 0 41600 -3.057371 -3.057371 0.0094196943 0.01237616 0.015676127 0.00020679596 -3.057371 0 41700 -3.057371 -3.057371 0.00015374874 -3.2769863e-06 1.9659358e-05 0.00044486385 -3.057371 0 41702 -3.057371 -3.057371 -6.2453636e-06 3.8620053e-05 4.5060811e-05 -0.00010241695 -3.057371 0 Loop time of 4.21789 on 1 procs for 269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05736976015 -3.05737098061 -3.05737098061 Force two-norm initial, final = 0.00258881 2.25064e-07 Force max component initial, final = 0.00214753 1.40103e-07 Final line search alpha, max atom move = 1 1.40103e-07 Iterations, force evaluations = 269 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1307 | 4.1307 | 4.1307 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02455 | 0.02455 | 0.02455 | 0.0 | 0.58 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Other | | 0.06225 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147674 ave 147674 max 147674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147674 Ave neighs/atom = 1273.05 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 : 41702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41702 -3.0575343 -3.0575343 -0.58959032 0.60406785 -0.80004745 -1.5727914 -3.0575343 0 41800 -3.0575355 -3.0575355 0.029100607 0.022918292 0.040499102 0.023884426 -3.0575355 0 41900 -3.0575355 -3.0575355 0.0079335373 0.0028150349 0.012819619 0.0081659582 -3.0575355 0 42000 -3.0575355 -3.0575355 0.00017405943 0.0008003903 -0.00076831262 0.00049010062 -3.0575355 0 42057 -3.0575355 -3.0575355 -1.4768087e-07 -5.7188476e-06 7.0157516e-06 -1.7399465e-06 -3.0575355 0 Loop time of 5.5676 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 = -3.05753428526 -3.05753552732 -3.05753552732 Force two-norm initial, final = 0.00262464 2.16821e-07 Force max component initial, final = 0.00215143 5.70044e-08 Final line search alpha, max atom move = 0.5 2.85022e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4526 | 5.4526 | 5.4526 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032437 | 0.032437 | 0.032437 | 0.0 | 0.58 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.01 Other | | 0.08203 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147690 ave 147690 max 147690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147690 Ave neighs/atom = 1273.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42057 -3.0577 -3.0577 -0.60662034 0.60175886 -0.82469346 -1.5969264 -3.0577 0 42100 -3.0577011 -3.0577011 -0.12544643 -0.04571141 -0.14004996 -0.1905779 -3.0577011 0 42200 -3.0577012 -3.0577012 -0.028337213 0.013887705 -0.070937398 -0.027961945 -3.0577012 0 42300 -3.0577012 -3.0577012 0.0006883181 0.00098727943 0.011233928 -0.010156254 -3.0577012 0 42400 -3.0577012 -3.0577012 0.0010656927 -0.0027401857 0.0058438093 9.3454478e-05 -3.0577012 0 42500 -3.0577012 -3.0577012 -0.00084440275 -0.0014906394 0.0010292088 -0.0020717777 -3.0577012 0 42600 -3.0577012 -3.0577012 0.00059241325 0.00041665397 0.0002585192 0.0011020666 -3.0577012 0 42700 -3.0577012 -3.0577012 -0.00040074499 -0.00032354435 -0.0004003908 -0.00047829982 -3.0577012 0 42767 -3.0577012 -3.0577012 -1.8698811e-05 -1.330034e-05 -1.9055263e-05 -2.3740828e-05 -3.0577012 0 Loop time of 11.1423 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 = -3.05769995563 -3.05770121888 -3.05770121888 Force two-norm initial, final = 0.00266576 7.4511e-08 Force max component initial, final = 0.00218437 3.24743e-08 Final line search alpha, max atom move = 0.5 1.62372e-08 Iterations, force evaluations = 710 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.912 | 10.912 | 10.912 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064779 | 0.064779 | 0.064779 | 0.0 | 0.58 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.01 Other | | 0.1646 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147690 ave 147690 max 147690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147690 Ave neighs/atom = 1273.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42767 -3.0578661 -3.0578661 -0.60392523 0.63190697 -0.84850732 -1.5951753 -3.0578661 0 42800 -3.0578673 -3.0578673 0.014503314 0.022414003 -0.065309173 0.086405112 -3.0578673 0 42900 -3.0578674 -3.0578674 0.017589772 0.062627892 0.013526724 -0.0233853 -3.0578674 0 43000 -3.0578674 -3.0578674 0.0019654772 0.0032650118 0.0040051161 -0.0013736965 -3.0578674 0 43100 -3.0578674 -3.0578674 0.00027821518 -0.0027296846 0.0032754459 0.00028888423 -3.0578674 0 43200 -3.0578674 -3.0578674 0.0019371962 0.0025396738 0.0026571533 0.00061476156 -3.0578674 0 43300 -3.0578674 -3.0578674 5.8936568e-05 -1.9612079e-05 1.5257237e-05 0.00018116454 -3.0578674 0 43307 -3.0578674 -3.0578674 -1.3522146e-05 -4.6786025e-05 -4.40799e-05 5.0299489e-05 -3.0578674 0 Loop time of 8.45788 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05786611765 -3.05786738782 -3.05786738782 Force two-norm initial, final = 0.00269095 1.36849e-07 Force max component initial, final = 0.00218189 6.88007e-08 Final line search alpha, max atom move = 1 6.88007e-08 Iterations, force evaluations = 540 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.282 | 8.282 | 8.282 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049344 | 0.049344 | 0.049344 | 0.0 | 0.58 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.01 Other | | 0.1258 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147706 ave 147706 max 147706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147706 Ave neighs/atom = 1273.33 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 : 43307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43307 -3.0580321 -3.0580321 -0.60232328 0.65536163 -0.87152306 -1.5908084 -3.0580321 0 43400 -3.0580333 -3.0580333 0.015390612 -0.015581331 0.014252041 0.047501127 -3.0580333 0 43500 -3.0580333 -3.0580333 -0.00062636908 -0.0016256302 -0.0012945612 0.0010410842 -3.0580333 0 43600 -3.0580333 -3.0580333 -0.00027910146 -0.00015391645 -0.00044194854 -0.0002414394 -3.0580333 0 43660 -3.0580333 -3.0580333 4.1856661e-06 9.1385722e-06 8.2543649e-06 -4.8359386e-06 -3.0580333 0 Loop time of 5.55013 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05803206072 -3.05803332885 -3.05803332885 Force two-norm initial, final = 0.00270998 2.58581e-08 Force max component initial, final = 0.00217584 1.24986e-08 Final line search alpha, max atom move = 0.5 6.24929e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4351 | 5.4351 | 5.4351 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032341 | 0.032341 | 0.032341 | 0.0 | 0.58 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.01 Other | | 0.08218 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147522 ave 147522 max 147522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147522 Ave neighs/atom = 1271.74 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 : 43660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43660 -3.0581971 -3.0581971 -0.60809468 0.66088253 -0.89414863 -1.5910179 -3.0581971 0 43700 -3.0581982 -3.0581982 0.16461911 0.36169007 0.05864249 0.07352476 -3.0581982 0 43800 -3.0581983 -3.0581983 0.004021227 0.043784844 -0.020558493 -0.01116267 -3.0581983 0 43900 -3.0581983 -3.0581983 -0.0099612433 -0.011155064 -0.0025089362 -0.01621973 -3.0581983 0 44000 -3.0581983 -3.0581983 -0.0036206699 -0.0055116562 -0.0045840271 -0.00076632629 -3.0581983 0 44100 -3.0581983 -3.0581983 0.00013443886 0.00030899486 4.3056318e-05 5.1265399e-05 -3.0581983 0 44200 -3.0581983 -3.0581983 0.00037158757 0.00012983016 0.00068124339 0.00030368914 -3.0581983 0 44300 -3.0581983 -3.0581983 3.6724052e-06 -1.8385632e-06 9.2639238e-06 3.591855e-06 -3.0581983 0 44366 -3.0581983 -3.0581983 -1.039796e-09 -1.5519794e-08 -7.0974641e-10 1.3110152e-08 -3.0581983 0 Loop time of 11.0379 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 = -3.05819705345 -3.05819831276 -3.05819831276 Force two-norm initial, final = 0.00272562 2.82026e-09 Force max component initial, final = 0.00217606 6.07249e-10 Final line search alpha, max atom move = 0.5 3.03625e-10 Iterations, force evaluations = 706 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.81 | 10.81 | 10.81 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064262 | 0.064262 | 0.064262 | 0.0 | 0.58 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.01 Other | | 0.1627 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147570 ave 147570 max 147570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147570 Ave neighs/atom = 1272.16 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 : 44366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44366 -3.0583603 -3.0583603 -0.59090297 0.7026876 -0.91471351 -1.560683 -3.0583603 0 44400 -3.0583615 -3.0583615 0.07854581 0.019528091 0.019350533 0.1967588 -3.0583615 0 44500 -3.0583615 -3.0583615 0.0027131497 0.0034252059 -0.0012162657 0.005930509 -3.0583615 0 44600 -3.0583615 -3.0583615 3.2663787e-06 7.0516348e-06 1.9146855e-06 8.3281594e-07 -3.0583615 0 44700 -3.0583615 -3.0583615 8.4457033e-08 9.7918966e-08 1.3671085e-07 1.8741289e-08 -3.0583615 0 44726 -3.0583615 -3.0583615 2.2423862e-10 -9.1572337e-09 -1.5797452e-09 1.1409695e-08 -3.0583615 0 Loop time of 5.64825 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 = -3.05836030126 -3.05836153376 -3.05836153376 Force two-norm initial, final = 0.00272355 1.44506e-10 Force max component initial, final = 0.00213449 2.70568e-11 Final line search alpha, max atom move = 0.5 1.35284e-11 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5317 | 5.5317 | 5.5317 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032825 | 0.032825 | 0.032825 | 0.0 | 0.58 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.01 Other | | 0.08319 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147434 ave 147434 max 147434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147434 Ave neighs/atom = 1270.98 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 : 44726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44726 -3.0585209 -3.0585209 -0.58068395 0.72644239 -0.93470587 -1.5337884 -3.0585209 0 44800 -3.0585221 -3.0585221 0.0060249002 0.053536335 -0.002534258 -0.032927376 -3.0585221 0 44900 -3.0585221 -3.0585221 -0.0015828639 -0.0013249003 -0.0030981118 -0.00032557975 -3.0585221 0 45000 -3.0585221 -3.0585221 0.00029044781 0.00015391102 0.00035085264 0.00036657977 -3.0585221 0 45100 -3.0585221 -3.0585221 -8.1914436e-06 -2.3024284e-05 -7.1087443e-06 5.5586975e-06 -3.0585221 0 45200 -3.0585221 -3.0585221 -1.7608503e-06 -4.2911842e-06 6.6879114e-07 -1.660158e-06 -3.0585221 0 45300 -3.0585221 -3.0585221 -4.9195967e-10 8.1611532e-11 -7.6752529e-11 -1.480738e-09 -3.0585221 0 45324 -3.0585221 -3.0585221 -5.0696594e-10 2.1915693e-10 -5.551835e-10 -1.1848713e-09 -3.0585221 0 Loop time of 9.46026 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 = -3.05852092304 -3.05852212261 -3.05852212261 Force two-norm initial, final = 0.00271717 1.94439e-12 Force max component initial, final = 0.00209764 1.62047e-12 Final line search alpha, max atom move = 1 1.62047e-12 Iterations, force evaluations = 598 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2665 | 9.2665 | 9.2665 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054684 | 0.054684 | 0.054684 | 0.0 | 0.58 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.01 Other | | 0.1382 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147434 ave 147434 max 147434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147434 Ave neighs/atom = 1270.98 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 : 45324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45324 -3.058678 -3.058678 -0.5700403 0.74369968 -0.95352709 -1.5002935 -3.058678 0 45400 -3.0586792 -3.0586792 -0.092781471 -0.060493895 -0.016921332 -0.20092919 -3.0586792 0 45500 -3.0586792 -3.0586792 0.004590915 -0.0090510953 0.0024023914 0.020421449 -3.0586792 0 45600 -3.0586792 -3.0586792 2.4290616e-05 0.00015043992 7.7609478e-05 -0.00015517755 -3.0586792 0 45679 -3.0586792 -3.0586792 4.9733582e-10 -3.8412527e-07 -4.2550382e-07 8.111211e-07 -3.0586792 0 Loop time of 5.56402 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 = -3.0586780466 -3.05867920067 -3.05867920067 Force two-norm initial, final = 0.00270034 2.87428e-09 Force max component initial, final = 0.00205176 1.10928e-09 Final line search alpha, max atom move = 0.5 5.54638e-10 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4486 | 5.4486 | 5.4486 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032489 | 0.032489 | 0.032489 | 0.0 | 0.58 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.01 Other | | 0.08249 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147362 ave 147362 max 147362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147362 Ave neighs/atom = 1270.36 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 : 45679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45679 -3.0588307 -3.0588307 -0.5541436 0.7662943 -0.97334817 -1.4553769 -3.0588307 0 45700 -3.0588317 -3.0588317 -0.021831063 -0.042797703 -0.024105191 0.001409707 -3.0588317 0 45800 -3.0588318 -3.0588318 -0.00087946893 0.0015757286 -0.00062571421 -0.0035884212 -3.0588318 0 45900 -3.0588318 -3.0588318 -0.0011361669 -0.0004655135 0.00020922365 -0.0031522108 -3.0588318 0 46000 -3.0588318 -3.0588318 -4.6056196e-06 1.3286612e-05 2.1262478e-05 -4.8365949e-05 -3.0588318 0 46039 -3.0588318 -3.0588318 -2.0004238e-05 -1.6923405e-05 -1.5447197e-05 -2.7642112e-05 -3.0588318 0 Loop time of 5.626 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 = -3.05883069495 -3.05883179331 -3.05883179331 Force two-norm initial, final = 0.00267589 5.16185e-08 Force max component initial, final = 0.00199027 3.78016e-08 Final line search alpha, max atom move = 0.5 1.89008e-08 Iterations, force evaluations = 360 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.51 | 5.51 | 5.51 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032737 | 0.032737 | 0.032737 | 0.0 | 0.58 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Other | | 0.08268 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147362 ave 147362 max 147362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147362 Ave neighs/atom = 1270.36 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 : 46039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46039 -3.0589779 -3.0589779 -0.51553265 0.81033312 -0.98595721 -1.3709739 -3.0589779 0 46100 -3.0589789 -3.0589789 -0.00060231334 -0.03610235 -0.044667373 0.078962783 -3.0589789 0 46200 -3.0589789 -3.0589789 -0.0055525636 -0.0051375005 -0.0022850896 -0.0092351007 -3.0589789 0 46300 -3.0589789 -3.0589789 -0.00046461694 -0.00045435399 -0.000270331 -0.00066916582 -3.0589789 0 46345 -3.0589789 -3.0589789 0.00017753472 0.00055444209 0.00058197443 -0.00060381237 -3.0589789 0 Loop time of 4.81131 on 1 procs for 306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05897787974 -3.05897890394 -3.05897890394 Force two-norm initial, final = 0.00262072 1.39247e-06 Force max component initial, final = 0.00187478 8.2571e-07 Final line search alpha, max atom move = 1 8.2571e-07 Iterations, force evaluations = 306 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7118 | 4.7118 | 4.7118 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028199 | 0.028199 | 0.028199 | 0.0 | 0.59 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.01 Other | | 0.07083 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147338 ave 147338 max 147338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147338 Ave neighs/atom = 1270.16 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 : 46345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46345 -3.0591185 -3.0591185 -0.50044588 0.82370409 -1.0006128 -1.3244289 -3.0591185 0 46400 -3.0591195 -3.0591195 -0.0054096662 -0.0099375913 -0.019542698 0.01325129 -3.0591195 0 46500 -3.0591195 -3.0591195 0.017913189 0.01445538 0.01005169 0.029232498 -3.0591195 0 46600 -3.0591195 -3.0591195 -2.1492491e-05 2.0662316e-05 0.00037646664 -0.00046160643 -3.0591195 0 46700 -3.0591195 -3.0591195 -2.6034729e-09 -7.9884636e-08 3.5505511e-08 3.6568705e-08 -3.0591195 0 Loop time of 5.57536 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 = -3.05911854442 -3.05911949832 -3.05911949832 Force two-norm initial, final = 0.00258938 6.96763e-09 Force max component initial, final = 0.00181108 1.73005e-09 Final line search alpha, max atom move = 0.5 8.65026e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4596 | 5.4596 | 5.4596 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032699 | 0.032699 | 0.032699 | 0.0 | 0.59 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.01 Other | | 0.08255 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147394 ave 147394 max 147394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147394 Ave neighs/atom = 1270.64 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 : 46700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46700 -3.0592516 -3.0592516 -0.47640066 0.84838872 -1.0137512 -1.2638395 -3.0592516 0 46800 -3.0592525 -3.0592525 0.03549829 0.085243618 0.015511867 0.0057393862 -3.0592525 0 46900 -3.0592525 -3.0592525 -0.00026237159 -0.0010346142 -0.0040244337 0.0042719331 -3.0592525 0 47000 -3.0592525 -3.0592525 -9.0291109e-05 0.00021271846 0.00026948961 -0.0007530814 -3.0592525 0 47100 -3.0592525 -3.0592525 -6.8992043e-06 -1.8603838e-05 -7.0154249e-06 4.9216497e-06 -3.0592525 0 47200 -3.0592525 -3.0592525 3.1503696e-07 4.0299255e-07 4.188793e-06 -3.6466747e-06 -3.0592525 0 47266 -3.0592525 -3.0592525 1.4160974e-07 6.3065061e-08 -1.8741419e-07 5.4917836e-07 -3.0592525 0 Loop time of 8.87807 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 = -3.05925159865 -3.0592524744 -3.0592524744 Force two-norm initial, final = 0.00255185 8.32732e-10 Force max component initial, final = 0.00172818 7.50954e-10 Final line search alpha, max atom move = 1 7.50954e-10 Iterations, force evaluations = 566 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6943 | 8.6943 | 8.6943 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051822 | 0.051822 | 0.051822 | 0.0 | 0.58 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.01 Other | | 0.1312 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147386 ave 147386 max 147386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147386 Ave neighs/atom = 1270.57 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 : 47266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47266 -3.0593759 -3.0593759 -0.44643124 0.86583854 -1.0244572 -1.1806751 -3.0593759 0 47300 -3.0593767 -3.0593767 -0.050824415 0.0051069287 -0.11629963 -0.041280544 -3.0593767 0 47400 -3.0593767 -3.0593767 -0.0024531216 -0.0010338645 0.00053943678 -0.0068649371 -3.0593767 0 47500 -3.0593767 -3.0593767 6.5226104e-05 2.099536e-05 7.7156637e-05 9.7526315e-05 -3.0593767 0 47600 -3.0593767 -3.0593767 2.8982629e-07 2.5744654e-06 -1.5312951e-06 -1.7369148e-07 -3.0593767 0 47612 -3.0593767 -3.0593767 2.0308868e-07 4.7672548e-07 6.4557203e-08 6.7983362e-08 -3.0593767 0 Loop time of 5.43369 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 = -3.05937592816 -3.05937671656 -3.05937671656 Force two-norm initial, final = 0.00249005 1.00139e-09 Force max component initial, final = 0.00161441 6.51815e-10 Final line search alpha, max atom move = 1 6.51815e-10 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3217 | 5.3217 | 5.3217 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031486 | 0.031486 | 0.031486 | 0.0 | 0.58 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.01 Other | | 0.07998 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147458 ave 147458 max 147458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147458 Ave neighs/atom = 1271.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47612 -3.0594904 -3.0594904 -0.41060895 0.88769178 -1.0331658 -1.0863528 -3.0594904 0 47700 -3.0594911 -3.0594911 -0.00072279727 0.0010705372 0.0051249143 -0.0083638434 -3.0594911 0 47800 -3.0594911 -3.0594911 0.0095041154 0.011187004 0.0067548922 0.01057045 -3.0594911 0 47900 -3.0594911 -3.0594911 -0.0001868258 -0.00068022297 -0.0004160784 0.00053582397 -3.0594911 0 47967 -3.0594911 -3.0594911 -1.4095763e-07 1.0874806e-07 -8.2038791e-07 2.8876696e-07 -3.0594911 0 Loop time of 5.57436 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 = -3.05949038121 -3.05949107891 -3.05949107891 Force two-norm initial, final = 0.00242415 3.26579e-08 Force max component initial, final = 0.0014854 8.78332e-09 Final line search alpha, max atom move = 0.5 4.39166e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4592 | 5.4592 | 5.4592 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03232 | 0.03232 | 0.03232 | 0.0 | 0.58 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.01 Other | | 0.08232 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147338 ave 147338 max 147338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147338 Ave neighs/atom = 1270.16 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 : 47967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47967 -3.0595938 -3.0595938 -0.37071272 0.90881697 -1.0397546 -0.98120056 -3.0595938 0 48000 -3.0595944 -3.0595944 -0.013174186 -0.012631296 -0.012862004 -0.014029256 -3.0595944 0 48100 -3.0595944 -3.0595944 -0.015868089 -0.02966852 0.002032665 -0.019968412 -3.0595944 0 48200 -3.0595944 -3.0595944 0.00078911489 0.0035161854 -0.0014109619 0.00026212119 -3.0595944 0 48300 -3.0595944 -3.0595944 0.0008309471 0.00056324042 0.0010542205 0.00087538042 -3.0595944 0 48320 -3.0595944 -3.0595944 -2.9778246e-06 -6.7249376e-06 -8.7710522e-06 6.5625159e-06 -3.0595944 0 Loop time of 5.54398 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05959379711 -3.05959440361 -3.05959440361 Force two-norm initial, final = 0.00235313 7.03877e-08 Force max component initial, final = 0.00142166 1.53914e-08 Final line search alpha, max atom move = 0.5 7.69569e-09 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4293 | 5.4293 | 5.4293 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032368 | 0.032368 | 0.032368 | 0.0 | 0.58 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.01 Other | | 0.08177 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147258 ave 147258 max 147258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147258 Ave neighs/atom = 1269.47 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 : 48320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48320 -3.059685 -3.059685 -0.31574211 0.93178138 -1.0415278 -0.8374799 -3.059685 0 48400 -3.0596855 -3.0596855 0.057451987 0.047518655 0.042981642 0.081855666 -3.0596855 0 48500 -3.0596855 -3.0596855 0.0055815364 -0.0012569895 0.030416637 -0.012415038 -3.0596855 0 48600 -3.0596855 -3.0596855 -0.0029386967 -0.0012516069 -0.004091457 -0.0034730261 -3.0596855 0 48700 -3.0596855 -3.0596855 -1.5756988e-05 -6.9607645e-05 0.00015992702 -0.00013759034 -3.0596855 0 48800 -3.0596855 -3.0596855 5.765019e-05 3.7742072e-05 0.00013587554 -6.670376e-07 -3.0596855 0 48900 -3.0596855 -3.0596855 7.8282612e-05 0.00013294607 3.6596706e-05 6.5305062e-05 -3.0596855 0 48913 -3.0596855 -3.0596855 -2.2524338e-05 -1.2984246e-05 -3.0219323e-05 -2.4369445e-05 -3.0596855 0 Loop time of 9.31107 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05968500912 -3.05968552681 -3.05968552681 Force two-norm initial, final = 0.00225967 5.6806e-08 Force max component initial, final = 0.00142405 4.13188e-08 Final line search alpha, max atom move = 1 4.13188e-08 Iterations, force evaluations = 593 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1182 | 9.1182 | 9.1182 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054099 | 0.054099 | 0.054099 | 0.0 | 0.58 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.01 Other | | 0.138 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48913 -3.0597629 -3.0597629 -0.26770059 0.95099881 -1.043569 -0.71053161 -3.0597629 0 49000 -3.0597633 -3.0597633 0.024320435 0.030375544 0.027725257 0.014860503 -3.0597633 0 49100 -3.0597633 -3.0597633 0.013389109 0.020200452 0.013511245 0.0064556307 -3.0597633 0 49200 -3.0597633 -3.0597633 0.012474608 0.019731162 0.015819127 0.0018735358 -3.0597633 0 49290 -3.0597633 -3.0597633 0.00031995452 0.00046813758 -4.2338423e-05 0.0005340644 -3.0597633 0 Loop time of 5.90124 on 1 procs for 377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05976286632 -3.05976330158 -3.05976330158 Force two-norm initial, final = 0.00218818 2.12784e-06 Force max component initial, final = 0.00142682 7.30201e-07 Final line search alpha, max atom move = 1 7.30201e-07 Iterations, force evaluations = 377 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7796 | 5.7796 | 5.7796 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034184 | 0.034184 | 0.034184 | 0.0 | 0.58 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.01 Other | | 0.08699 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 49290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49290 -3.0598262 -3.0598262 -0.22622747 0.96670547 -1.0457032 -0.59968471 -3.0598262 0 49300 -3.0598265 -3.0598265 0.024184321 0.010514863 0.026918547 0.035119553 -3.0598265 0 49400 -3.0598266 -3.0598266 -0.0080190155 -0.0088066828 -0.019112032 0.0038616679 -3.0598266 0 49500 -3.0598266 -3.0598266 0.022027346 0.021163388 0.013514465 0.031404186 -3.0598266 0 49600 -3.0598266 -3.0598266 0.00052639843 0.0019751466 -0.00047676038 8.0809136e-05 -3.0598266 0 49700 -3.0598266 -3.0598266 0.00011718335 -0.00016272894 0.00083064841 -0.00031636941 -3.0598266 0 49708 -3.0598266 -3.0598266 -5.3868253e-05 0.00010405753 -0.00011349007 -0.00015217222 -3.0598266 0 Loop time of 6.53288 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.0598262121 -3.05982657926 -3.05982657926 Force two-norm initial, final = 0.00213515 4.1026e-07 Force max component initial, final = 0.00142971 2.08055e-07 Final line search alpha, max atom move = 0.5 1.04027e-07 Iterations, force evaluations = 418 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3981 | 6.3981 | 6.3981 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037896 | 0.037896 | 0.037896 | 0.0 | 0.58 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.01 Other | | 0.09633 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147194 ave 147194 max 147194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147194 Ave neighs/atom = 1268.91 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 : 49708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49708 -3.0598739 -3.0598739 -0.17058279 0.98295289 -1.0428647 -0.45183658 -3.0598739 0 49800 -3.0598742 -3.0598742 0.00072790749 -0.0015290851 0.022309467 -0.01859666 -3.0598742 0 49900 -3.0598743 -3.0598743 0.0036016066 -0.0013738656 0.0050893815 0.0070893038 -3.0598743 0 50000 -3.0598743 -3.0598743 -0.0017549274 -0.0020678926 -0.0014689533 -0.0017279363 -3.0598743 0 50063 -3.0598743 -3.0598743 -2.2277678e-06 -2.2695388e-06 -3.574999e-06 -8.3876542e-07 -3.0598743 0 Loop time of 5.54608 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 = -3.05987394195 -3.05987425099 -3.05987425099 Force two-norm initial, final = 0.00207317 1.25681e-07 Force max component initial, final = 0.00142581 2.78445e-08 Final line search alpha, max atom move = 0.5 1.39222e-08 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4314 | 5.4314 | 5.4314 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032345 | 0.032345 | 0.032345 | 0.0 | 0.58 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.01 Other | | 0.08192 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 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 : 50063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50063 -3.059905 -3.059905 -0.10526129 1.0038638 -1.0302766 -0.28937105 -3.059905 0 50100 -3.0599052 -3.0599052 -0.025712992 0.0095007002 -0.032551976 -0.054087698 -3.0599052 0 50200 -3.0599053 -3.0599053 0.043046924 0.039744915 0.029272378 0.060123481 -3.0599053 0 50300 -3.0599053 -3.0599053 -0.021994876 -0.031159032 -0.021911727 -0.012913869 -3.0599053 0 50400 -3.0599053 -3.0599053 0.00054249897 0.00046834355 0.0012279404 -6.8787071e-05 -3.0599053 0 50500 -3.0599053 -3.0599053 -6.3987277e-05 -1.2635528e-05 -0.00011417086 -6.5155441e-05 -3.0599053 0 50600 -3.0599053 -3.0599053 -2.2950287e-07 -8.1979634e-08 -3.4499986e-07 -2.6152911e-07 -3.0599053 0 50700 -3.0599053 -3.0599053 -3.5616374e-09 -4.132517e-09 -2.6454489e-09 -3.9069464e-09 -3.0599053 0 50733 -3.0599053 -3.0599053 4.7887606e-10 9.7913033e-11 1.1039856e-09 2.3472956e-10 -3.0599053 0 Loop time of 10.5124 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 = -3.05990499372 -3.05990526541 -3.05990526541 Force two-norm initial, final = 0.00202235 2.14338e-12 Force max component initial, final = 0.00140859 1.50942e-12 Final line search alpha, max atom move = 1 1.50942e-12 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.295 | 10.295 | 10.295 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061101 | 0.061101 | 0.061101 | 0.0 | 0.58 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.01 Other | | 0.1551 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 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 : 50733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50733 -3.0599184 -3.0599184 -0.054741673 0.99812768 -1.030044 -0.13230872 -3.0599184 0 50800 -3.0599186 -3.0599186 -0.0052558525 0.025906412 0.006458206 -0.048132175 -3.0599186 0 50900 -3.0599186 -3.0599186 -0.016645209 0.00075310834 -0.0064853117 -0.044203424 -3.0599186 0 51000 -3.0599186 -3.0599186 -0.016221478 -0.013375887 -0.011408424 -0.023880122 -3.0599186 0 51100 -3.0599186 -3.0599186 0.0064303205 0.0025736858 0.0096170917 0.007100184 -3.0599186 0 51200 -3.0599186 -3.0599186 -0.00028964519 -0.00023576534 -0.00035818816 -0.00027498206 -3.0599186 0 51300 -3.0599186 -3.0599186 1.6960275e-05 4.2622736e-05 -4.7407831e-06 1.2998872e-05 -3.0599186 0 51400 -3.0599186 -3.0599186 -5.4830399e-07 -1.2095925e-06 3.7979833e-07 -8.1511781e-07 -3.0599186 0 51439 -3.0599186 -3.0599186 3.5582925e-10 3.4628197e-08 1.1875954e-08 -4.5436663e-08 -3.0599186 0 Loop time of 11.0717 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 = -3.05991837891 -3.05991863717 -3.05991863717 Force two-norm initial, final = 0.00198481 1.93291e-10 Force max component initial, final = 0.00140826 6.21204e-11 Final line search alpha, max atom move = 0.5 3.10602e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064312 | 0.064312 | 0.064312 | 0.0 | 0.58 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.01 Other | | 0.1635 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 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 : 51439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51439 -3.0599132 -3.0599132 0.019232028 1.0224862 -1.0186722 0.053882101 -3.0599132 0 51500 -3.0599134 -3.0599134 -0.0042596136 0.013528886 -0.022830115 -0.0034776113 -3.0599134 0 51600 -3.0599134 -3.0599134 0.016059984 0.0053062701 0.015693494 0.027180187 -3.0599134 0 51700 -3.0599134 -3.0599134 4.0321668e-05 0.00021762433 -0.00010250571 5.8463875e-06 -3.0599134 0 51795 -3.0599134 -3.0599134 -3.3264449e-08 -4.5433428e-07 9.4356686e-08 2.6018425e-07 -3.0599134 0 Loop time of 5.59787 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05991316247 -3.05991343401 -3.05991343401 Force two-norm initial, final = 0.00199126 7.37807e-09 Force max component initial, final = 0.00139793 1.71658e-09 Final line search alpha, max atom move = 0.5 8.58292e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4827 | 5.4827 | 5.4827 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032444 | 0.032444 | 0.032444 | 0.0 | 0.58 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.01 Other | | 0.08222 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 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 : 51795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51795 -3.0599038 -3.0599038 0.034871848 -1.0143862 1.0287126 0.090289218 -3.0599038 0 51800 -3.059904 -3.059904 -0.025272778 -0.047207952 -0.0010150277 -0.027595354 -3.059904 0 51900 -3.0599041 -3.0599041 0.02561189 0.020539676 0.016682099 0.039613895 -3.0599041 0 52000 -3.0599041 -3.0599041 0.00094666053 0.0011136992 0.00080233875 0.00092394367 -3.0599041 0 52059 -3.0599041 -3.0599041 1.789689e-05 -6.225467e-06 2.9394355e-06 5.6976702e-05 -3.0599041 0 Loop time of 4.13484 on 1 procs for 264 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05990379954 -3.05990405749 -3.05990405749 Force two-norm initial, final = 0.00199459 1.045e-07 Force max component initial, final = 0.00140644 7.78976e-08 Final line search alpha, max atom move = 0.5 3.89488e-08 Iterations, force evaluations = 264 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0493 | 4.0493 | 4.0493 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024044 | 0.024044 | 0.024044 | 0.0 | 0.58 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Other | | 0.06112 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147226 ave 147226 max 147226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147226 Ave neighs/atom = 1269.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52059 -3.0598766 -3.0598766 0.09903577 -1.0030996 1.0390077 0.26119923 -3.0598766 0 52100 -3.0598768 -3.0598768 0.0013173075 0.0087453982 -0.00089495873 -0.003898517 -3.0598768 0 52200 -3.0598768 -3.0598768 0.0045901717 -0.0077297554 -0.0040175416 0.025517812 -3.0598768 0 52300 -3.0598768 -3.0598768 9.1483749e-05 0.00017672094 0.00042078507 -0.00032305476 -3.0598768 0 52400 -3.0598768 -3.0598768 0.0001819182 0.0010953363 -0.0006497581 0.00010017636 -3.0598768 0 52500 -3.0598768 -3.0598768 1.4340455e-05 2.0825384e-05 2.0384723e-05 1.8112575e-06 -3.0598768 0 52581 -3.0598768 -3.0598768 5.0050082e-08 7.1968099e-07 8.9776792e-07 -1.4672987e-06 -3.0598768 0 Loop time of 8.18784 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05987655437 -3.05987682121 -3.05987682121 Force two-norm initial, final = 0.00202261 2.8255e-09 Force max component initial, final = 0.00142052 2.00607e-09 Final line search alpha, max atom move = 1 2.00607e-09 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0198 | 8.0198 | 8.0198 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047198 | 0.047198 | 0.047198 | 0.0 | 0.58 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.01 Other | | 0.1201 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147230 ave 147230 max 147230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147230 Ave neighs/atom = 1269.22 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 : 52581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52581 -3.0598324 -3.0598324 0.15615003 -0.9981726 1.0462606 0.42036209 -3.0598324 0 52600 -3.0598327 -3.0598327 -0.032417 0.037343399 -0.012799931 -0.12179447 -3.0598327 0 52700 -3.0598327 -3.0598327 -0.006212406 -0.015891267 -0.013929509 0.011183558 -3.0598327 0 52800 -3.0598327 -3.0598327 7.3032362e-06 9.372745e-06 1.2722484e-05 -1.8552031e-07 -3.0598327 0 52900 -3.0598327 -3.0598327 -1.0771428e-06 -3.1404086e-06 -2.9497746e-06 2.8587549e-06 -3.0598327 0 52940 -3.0598327 -3.0598327 -1.5787508e-10 -1.3587007e-10 8.4420288e-11 -4.2217545e-10 -3.0598327 0 Loop time of 5.62678 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 = -3.05983240984 -3.05983271039 -3.05983271039 Force two-norm initial, final = 0.00207712 3.82626e-11 Force max component initial, final = 0.00143044 8.60562e-12 Final line search alpha, max atom move = 0.5 4.30281e-12 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5111 | 5.5111 | 5.5111 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032551 | 0.032551 | 0.032551 | 0.0 | 0.58 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.01 Other | | 0.08263 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147246 ave 147246 max 147246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147246 Ave neighs/atom = 1269.36 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 : 52940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52940 -3.0597724 -3.0597724 0.22247494 -0.96979627 1.0568027 0.58041844 -3.0597724 0 53000 -3.0597728 -3.0597728 0.049652198 0.013453695 0.091005224 0.044497674 -3.0597728 0 53100 -3.0597728 -3.0597728 0.0015158406 -0.0010237984 0.0036910153 0.0018803048 -3.0597728 0 53200 -3.0597728 -3.0597728 2.3451081e-05 6.3009116e-05 -2.7382491e-05 3.4726618e-05 -3.0597728 0 53300 -3.0597728 -3.0597728 3.1820527e-08 4.3947706e-07 -4.7509342e-07 1.3107794e-07 -3.0597728 0 53310 -3.0597728 -3.0597728 2.4150042e-08 3.3601218e-07 -3.63485e-07 9.9922936e-08 -3.0597728 0 Loop time of 5.78474 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 = -3.05977243385 -3.05977278891 -3.05977278891 Force two-norm initial, final = 0.00213737 1.41305e-09 Force max component initial, final = 0.00144487 4.96945e-10 Final line search alpha, max atom move = 0.5 2.48472e-10 Iterations, force evaluations = 370 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6654 | 5.6654 | 5.6654 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033549 | 0.033549 | 0.033549 | 0.0 | 0.58 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.01 Other | | 0.08527 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147286 ave 147286 max 147286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147286 Ave neighs/atom = 1269.71 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 : 53310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53310 -3.0596977 -3.0596977 0.27221658 -0.95417237 1.054745 0.71607713 -3.0596977 0 53400 -3.0596981 -3.0596981 0.064898929 0.068240425 0.077597984 0.048858376 -3.0596981 0 53500 -3.0596981 -3.0596981 -0.0054874845 -0.023263583 0.0086128146 -0.0018116847 -3.0596981 0 53600 -3.0596981 -3.0596981 0.00019194818 0.00035923152 6.6514374e-05 0.00015009865 -3.0596981 0 53665 -3.0596981 -3.0596981 -3.6874496e-08 3.4313412e-07 -9.9950468e-08 -3.5380714e-07 -3.0596981 0 Loop time of 5.5721 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 = -3.05969771931 -3.05969814194 -3.05969814194 Force two-norm initial, final = 0.00220346 3.05955e-08 Force max component initial, final = 0.00144207 5.66579e-09 Final line search alpha, max atom move = 0.5 2.8329e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4571 | 5.4571 | 5.4571 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032275 | 0.032275 | 0.032275 | 0.0 | 0.58 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.01 Other | | 0.08223 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147294 ave 147294 max 147294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147294 Ave neighs/atom = 1269.78 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 : 53665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53665 -3.0596094 -3.0596094 0.31619072 -0.94304191 1.0614845 0.83012957 -3.0596094 0 53700 -3.0596099 -3.0596099 -0.025445505 -0.0094762766 -0.016696482 -0.050163758 -3.0596099 0 53800 -3.0596099 -3.0596099 0.019718857 0.017550225 0.013262675 0.028343673 -3.0596099 0 53900 -3.0596099 -3.0596099 0.026488596 0.030726096 0.032682551 0.016057141 -3.0596099 0 54000 -3.0596099 -3.0596099 -0.0014627706 -0.0018214203 -0.0018594764 -0.00070741509 -3.0596099 0 54018 -3.0596099 -3.0596099 -8.9375614e-06 -0.00021935349 0.00011004576 8.249505e-05 -3.0596099 0 Loop time of 5.53097 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05960940914 -3.05960991313 -3.05960991313 Force two-norm initial, final = 0.00228001 4.642e-07 Force max component initial, final = 0.00145131 2.99928e-07 Final line search alpha, max atom move = 0.5 1.49964e-07 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4164 | 5.4164 | 5.4164 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031984 | 0.031984 | 0.031984 | 0.0 | 0.58 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.01 Other | | 0.08203 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147294 ave 147294 max 147294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147294 Ave neighs/atom = 1269.78 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 : 54018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54018 -3.0595087 -3.0595087 0.36528249 -0.92150749 1.0512313 0.96612363 -3.0595087 0 54100 -3.0595092 -3.0595092 0.070336424 0.076166407 0.06344485 0.071398014 -3.0595092 0 54200 -3.0595093 -3.0595093 -0.008675929 -0.0062903412 -0.0038531186 -0.015884327 -3.0595093 0 54300 -3.0595093 -3.0595093 6.6370958e-05 -0.00010842643 3.8951996e-05 0.00026858731 -3.0595093 0 54373 -3.0595093 -3.0595093 -3.7387692e-08 2.8024692e-07 -2.8570575e-07 -1.0670425e-07 -3.0595093 0 Loop time of 5.58602 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 = -3.05950866509 -3.05950925673 -3.05950925673 Force two-norm initial, final = 0.00235967 4.06433e-08 Force max component initial, final = 0.00143731 1.12356e-08 Final line search alpha, max atom move = 0.5 5.61778e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4711 | 5.4711 | 5.4711 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032484 | 0.032484 | 0.032484 | 0.0 | 0.58 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.01 Other | | 0.082 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147262 ave 147262 max 147262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147262 Ave neighs/atom = 1269.5 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 : 54373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54373 -3.0593966 -3.0593966 0.41583335 -0.90051232 1.0498931 1.0981192 -3.0593966 0 54400 -3.0593973 -3.0593973 -0.039849393 -0.048194656 -0.055721009 -0.015632514 -3.0593973 0 54500 -3.0593973 -3.0593973 -0.019627664 -0.019455424 -0.027529072 -0.011898496 -3.0593973 0 54600 -3.0593973 -3.0593973 -0.0080299986 -0.0047393021 -0.0092034519 -0.010147242 -3.0593973 0 54700 -3.0593973 -3.0593973 -4.4384676e-05 -3.0263924e-05 -4.6874573e-05 -5.6015532e-05 -3.0593973 0 54729 -3.0593973 -3.0593973 -3.426369e-08 -9.5419699e-07 6.189403e-07 2.3246562e-07 -3.0593973 0 Loop time of 5.57916 on 1 procs for 356 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 = -3.05939663665 -3.05939732527 -3.05939732527 Force two-norm initial, final = 0.00245576 2.71452e-08 Force max component initial, final = 0.00150145 6.51103e-09 Final line search alpha, max atom move = 0.5 3.25552e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4642 | 5.4642 | 5.4642 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032291 | 0.032291 | 0.032291 | 0.0 | 0.58 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.01 Other | | 0.08216 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147270 ave 147270 max 147270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147270 Ave neighs/atom = 1269.57 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 : 54729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54729 -3.0592745 -3.0592745 0.43571839 -0.89075849 1.0379054 1.1600083 -3.0592745 0 54800 -3.0592753 -3.0592753 -0.006055668 -0.023070869 0.028775614 -0.023871749 -3.0592753 0 54900 -3.0592753 -3.0592753 0.0013414532 0.00042894862 0.0069796006 -0.0033841897 -3.0592753 0 55000 -3.0592753 -3.0592753 -0.00010411483 0.0010680568 0.00043960642 -0.0018200077 -3.0592753 0 55084 -3.0592753 -3.0592753 -1.6047713e-07 1.0761253e-06 -5.418098e-06 3.8605413e-06 -3.0592753 0 Loop time of 5.56013 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 = -3.05927451664 -3.05927528781 -3.05927528781 Force two-norm initial, final = 0.00249848 1.25869e-07 Force max component initial, final = 0.00158611 2.82724e-08 Final line search alpha, max atom move = 0.5 1.41362e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4448 | 5.4448 | 5.4448 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032269 | 0.032269 | 0.032269 | 0.0 | 0.58 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.01 Other | | 0.08255 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147254 ave 147254 max 147254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147254 Ave neighs/atom = 1269.43 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 : 55084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55084 -3.0591434 -3.0591434 0.47722455 -0.85806901 1.0291843 1.2605583 -3.0591434 0 55100 -3.0591442 -3.0591442 0.023337676 -0.0053467477 0.09371192 -0.018352144 -3.0591442 0 55200 -3.0591443 -3.0591443 -0.010987973 0.014015484 0.013370005 -0.060349409 -3.0591443 0 55300 -3.0591443 -3.0591443 -0.0081620493 -0.0064642137 -0.0055920108 -0.012429923 -3.0591443 0 55400 -3.0591443 -3.0591443 -0.0063987649 -0.0082005073 -0.009553825 -0.0014419625 -3.0591443 0 55500 -3.0591443 -3.0591443 -0.0049354379 -0.0087993551 -0.005502512 -0.00050444652 -3.0591443 0 55600 -3.0591443 -3.0591443 2.6073144e-05 2.071397e-05 2.8446158e-05 2.9059306e-05 -3.0591443 0 55700 -3.0591443 -3.0591443 -7.531259e-07 -6.7599939e-07 -7.6895045e-07 -8.1442787e-07 -3.0591443 0 55788 -3.0591443 -3.0591443 1.1790727e-08 4.6303662e-09 6.9350616e-09 2.3806754e-08 -3.0591443 0 Loop time of 11.0594 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 = -3.05914341564 -3.05914427961 -3.05914427961 Force two-norm initial, final = 0.00256641 3.99848e-11 Force max component initial, final = 0.00172364 3.25522e-11 Final line search alpha, max atom move = 0.5 1.62761e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063961 | 0.063961 | 0.063961 | 0.0 | 0.58 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.01 Other | | 0.1631 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147286 ave 147286 max 147286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147286 Ave neighs/atom = 1269.71 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 : 55788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55788 -3.0590045 -3.0590045 0.50651225 -0.83558136 1.0176418 1.3374763 -3.0590045 0 55800 -3.0590053 -3.0590053 0.58614637 0.59796022 0.58796495 0.57251395 -3.0590053 0 55900 -3.0590054 -3.0590054 -0.0040593651 -0.0030010006 -0.0013670756 -0.0078100191 -3.0590054 0 56000 -3.0590054 -3.0590054 0.0010394052 0.00082791143 0.0011743863 0.001115918 -3.0590054 0 56100 -3.0590054 -3.0590054 -0.00015549343 -0.00021936443 -0.00021141248 -3.5703395e-05 -3.0590054 0 56144 -3.0590054 -3.0590054 4.2238496e-07 -1.6711731e-06 1.8594353e-06 1.0788926e-06 -3.0590054 0 Loop time of 5.57467 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05900446708 -3.05900541525 -3.05900541525 Force two-norm initial, final = 0.00262156 3.28262e-08 Force max component initial, final = 0.00182886 8.31245e-09 Final line search alpha, max atom move = 0.5 4.15622e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4596 | 5.4596 | 5.4596 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032351 | 0.032351 | 0.032351 | 0.0 | 0.58 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.01 Other | | 0.08225 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147486 ave 147486 max 147486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147486 Ave neighs/atom = 1271.43 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 : 56144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56144 -3.0588588 -3.0588588 0.53190448 -0.81338623 1.0049531 1.4041465 -3.0588588 0 56200 -3.0588598 -3.0588598 -0.0095852687 0.0037049524 -0.017362533 -0.015098225 -3.0588598 0 56300 -3.0588598 -3.0588598 -0.0020262832 -0.0058659393 -0.00018459591 -2.8314509e-05 -3.0588598 0 56400 -3.0588598 -3.0588598 -0.0001639871 3.3371139e-06 -0.00035464593 -0.00014065249 -3.0588598 0 56499 -3.0588598 -3.0588598 -4.8042584e-10 -4.1333087e-09 -8.2436686e-08 8.5128718e-08 -3.0588598 0 Loop time of 5.59717 on 1 procs for 355 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 = -3.05885876303 -3.05885978835 -3.05885978835 Force two-norm initial, final = 0.002669 7.15296e-10 Force max component initial, final = 0.00192008 1.71161e-10 Final line search alpha, max atom move = 0.5 8.55805e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4816 | 5.4816 | 5.4816 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032352 | 0.032352 | 0.032352 | 0.0 | 0.58 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.01 Other | | 0.08268 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147486 ave 147486 max 147486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147486 Ave neighs/atom = 1271.43 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 : 56499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56499 -3.0587074 -3.0587074 0.56082051 -0.78704629 0.99584293 1.4736649 -3.0587074 0 56500 -3.0587075 -3.0587075 -0.41581781 -0.66734285 -0.21006374 -0.37004684 -3.0587075 0 56600 -3.0587085 -3.0587085 0.0020214677 -0.0037204395 0.010207313 -0.00042247087 -3.0587085 0 56700 -3.0587085 -3.0587085 0.0017539357 -0.0015742522 0.006741483 9.4576439e-05 -3.0587085 0 56800 -3.0587085 -3.0587085 -7.336837e-05 -0.00011384701 -4.81958e-05 -5.8062301e-05 -3.0587085 0 56877 -3.0587085 -3.0587085 -7.7412173e-07 -1.1902829e-06 -4.6969304e-07 -6.623892e-07 -3.0587085 0 Loop time of 5.92797 on 1 procs for 378 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05870737094 -3.05870846814 -3.05870846814 Force two-norm initial, final = 0.00272173 3.05337e-09 Force max component initial, final = 0.0020152 1.6278e-09 Final line search alpha, max atom move = 0.5 8.13898e-10 Iterations, force evaluations = 378 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8057 | 5.8057 | 5.8057 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034352 | 0.034352 | 0.034352 | 0.0 | 0.58 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.01 Other | | 0.08739 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147478 ave 147478 max 147478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147478 Ave neighs/atom = 1271.36 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 : 56877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56877 -3.0585513 -3.0585513 0.57146035 -0.765649 0.97204317 1.5079869 -3.0585513 0 56900 -3.0585524 -3.0585524 0.044192791 0.022624167 0.029263864 0.080690343 -3.0585524 0 57000 -3.0585525 -3.0585525 0.00048394545 -0.0043405361 -0.0022121657 0.0080045382 -3.0585525 0 57100 -3.0585525 -3.0585525 -0.00015821206 -0.00047233704 -0.00060268074 0.00060038159 -3.0585525 0 57200 -3.0585525 -3.0585525 -4.3351419e-05 -6.9328023e-05 -4.3318632e-05 -1.7407602e-05 -3.0585525 0 57230 -3.0585525 -3.0585525 1.0822349e-06 1.300935e-05 -7.9419713e-06 -1.8206745e-06 -3.0585525 0 Loop time of 5.55489 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05855130052 -3.05855245259 -3.05855245259 Force two-norm initial, final = 0.00273297 2.40871e-08 Force max component initial, final = 0.0020622 1.77917e-08 Final line search alpha, max atom move = 0.5 8.89587e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4404 | 5.4404 | 5.4404 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032044 | 0.032044 | 0.032044 | 0.0 | 0.58 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.01 Other | | 0.08196 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147482 ave 147482 max 147482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147482 Ave neighs/atom = 1271.4 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 : 57230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57230 -3.0583915 -3.0583915 0.58960385 -0.73726961 0.95367827 1.5524029 -3.0583915 0 57300 -3.0583927 -3.0583927 0.00052711557 -0.01134665 0.033691009 -0.020763012 -3.0583927 0 57400 -3.0583927 -3.0583927 -0.00052691305 -0.00085994094 0.00098396902 -0.0017047672 -3.0583927 0 57500 -3.0583927 -3.0583927 -0.0017252525 -0.00093473928 -0.00010506203 -0.0041359563 -3.0583927 0 57600 -3.0583927 -3.0583927 -0.00021508728 -0.00033335667 -0.00017103331 -0.00014087187 -3.0583927 0 57700 -3.0583927 -3.0583927 -3.563896e-07 4.9173049e-05 -4.4921346e-05 -5.3208713e-06 -3.0583927 0 57800 -3.0583927 -3.0583927 7.5550429e-06 2.7592567e-06 1.7720751e-05 2.1851214e-06 -3.0583927 0 57900 -3.0583927 -3.0583927 -5.4639982e-06 -3.8103309e-07 -1.1235133e-05 -4.7758281e-06 -3.0583927 0 57951 -3.0583927 -3.0583927 -2.2724939e-08 -1.8992002e-07 3.4657186e-07 -2.2482666e-07 -3.0583927 0 Loop time of 11.291 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 = -3.05839150565 -3.05839270738 -3.05839270738 Force two-norm initial, final = 0.00275572 2.12329e-09 Force max component initial, final = 0.00212301 4.73964e-10 Final line search alpha, max atom move = 0.5 2.36982e-10 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.058 | 11.058 | 11.058 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065657 | 0.065657 | 0.065657 | 0.0 | 0.58 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.01 Other | | 0.1661 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147490 ave 147490 max 147490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147490 Ave neighs/atom = 1271.47 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 : 57951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57951 -3.0582289 -3.0582289 0.59709565 -0.71794173 0.93395037 1.5752783 -3.0582289 0 58000 -3.0582301 -3.0582301 0.022000506 0.01612044 0.012212977 0.0376681 -3.0582301 0 58100 -3.0582301 -3.0582301 -0.00043019211 -0.00015796475 4.01346e-06 -0.001136625 -3.0582301 0 58200 -3.0582301 -3.0582301 0.00017719471 0.00035432374 0.00031669479 -0.0001394344 -3.0582301 0 58300 -3.0582301 -3.0582301 8.1336415e-05 4.4508869e-05 6.3181873e-05 0.0001363185 -3.0582301 0 58305 -3.0582301 -3.0582301 -4.1700522e-06 2.836731e-05 -4.8160895e-05 7.2834281e-06 -3.0582301 0 Loop time of 5.51807 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05822890722 -3.05823014419 -3.05823014419 Force two-norm initial, final = 0.00276015 8.01968e-08 Force max component initial, final = 0.00215437 6.58661e-08 Final line search alpha, max atom move = 1 6.58661e-08 Iterations, force evaluations = 354 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4042 | 5.4042 | 5.4042 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031905 | 0.031905 | 0.031905 | 0.0 | 0.58 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.01 Other | | 0.08142 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147442 ave 147442 max 147442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147442 Ave neighs/atom = 1271.05 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 : 58305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58305 -3.0580644 -3.0580644 0.60143785 -0.69853909 0.912942 1.5899106 -3.0580644 0 58400 -3.0580656 -3.0580656 -0.00065771134 -0.00095955791 0.00040115777 -0.0014147339 -3.0580656 0 58500 -3.0580656 -3.0580656 9.3348858e-05 3.5814651e-05 0.0003092809 -6.5048978e-05 -3.0580656 0 58600 -3.0580656 -3.0580656 3.7942258e-06 5.4379974e-06 -4.4624593e-06 1.040714e-05 -3.0580656 0 58664 -3.0580656 -3.0580656 2.5126538e-10 -1.5597216e-10 1.207738e-09 -2.9796965e-10 -3.0580656 0 Loop time of 5.63053 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 = -3.05806436058 -3.05806562289 -3.05806562289 Force two-norm initial, final = 0.00275507 1.18574e-10 Force max component initial, final = 0.00217445 2.51538e-11 Final line search alpha, max atom move = 0.5 1.25769e-11 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5145 | 5.5145 | 5.5145 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03247 | 0.03247 | 0.03247 | 0.0 | 0.58 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.01 Other | | 0.0831 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147450 ave 147450 max 147450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147450 Ave neighs/atom = 1271.12 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 : 58664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58664 -3.0578987 -3.0578987 0.6100981 -0.67070128 0.89559378 1.6054018 -3.0578987 0 58700 -3.0578999 -3.0578999 -0.24919943 -0.2079655 -0.2610949 -0.27853789 -3.0578999 0 58800 -3.0579 -3.0579 0.0034011773 0.0046695534 0.0060595956 -0.0005256172 -3.0579 0 58900 -3.0579 -3.0579 -2.5990419e-05 -8.1904976e-05 -0.00011392226 0.00011785598 -3.0579 0 58914 -3.0579 -3.0579 -9.7092839e-05 -5.9957659e-05 -1.9456474e-05 -0.00021186438 -3.0579 0 Loop time of 3.92314 on 1 procs for 250 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05789869563 -3.05789997275 -3.05789997275 Force two-norm initial, final = 0.00274936 3.27376e-07 Force max component initial, final = 0.00219572 2.89765e-07 Final line search alpha, max atom move = 1 2.89765e-07 Iterations, force evaluations = 250 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8422 | 3.8422 | 3.8422 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022852 | 0.022852 | 0.022852 | 0.0 | 0.58 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Other | | 0.05768 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147418 ave 147418 max 147418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147418 Ave neighs/atom = 1270.84 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 : 58914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58914 -3.0577327 -3.0577327 0.61403324 -0.64213798 0.86857322 1.6156645 -3.0577327 0 59000 -3.0577339 -3.0577339 0.0021568783 0.001917042 0.0025970645 0.0019565286 -3.0577339 0 59100 -3.0577339 -3.0577339 0.00011154669 0.00032404277 5.3232306e-05 -4.2635003e-05 -3.0577339 0 59200 -3.0577339 -3.0577339 9.8229245e-07 -1.2175335e-05 2.6931015e-05 -1.1808803e-05 -3.0577339 0 59269 -3.0577339 -3.0577339 6.7363605e-10 -1.0323508e-08 1.1270574e-09 1.1217359e-08 -3.0577339 0 Loop time of 5.60382 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 = -3.05773266382 -3.05773394618 -3.05773394618 Force two-norm initial, final = 0.00273204 1.38558e-09 Force max component initial, final = 0.00220983 3.6e-10 Final line search alpha, max atom move = 0.5 1.8e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4887 | 5.4887 | 5.4887 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032334 | 0.032334 | 0.032334 | 0.0 | 0.58 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.01 Other | | 0.0823 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147490 ave 147490 max 147490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147490 Ave neighs/atom = 1271.47 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 : 59269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59269 -3.057567 -3.057567 0.61735674 -0.6136092 0.84515728 1.6205222 -3.057567 0 59300 -3.0575682 -3.0575682 0.20364174 0.39348194 0.23720807 -0.01976479 -3.0575682 0 59400 -3.0575683 -3.0575683 0.010148559 0.024090798 0.027240802 -0.020885922 -3.0575683 0 59500 -3.0575683 -3.0575683 0.0037486345 0.0042845416 0.0053619601 0.0015994018 -3.0575683 0 59600 -3.0575683 -3.0575683 0.00026272919 0.00024591234 0.00016398428 0.00037829097 -3.0575683 0 59622 -3.0575683 -3.0575683 5.6065227e-05 0.00013238112 0.00010363085 -6.7816289e-05 -3.0575683 0 Loop time of 5.54506 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05756697575 -3.05756825523 -3.05756825523 Force two-norm initial, final = 0.00271121 3.59367e-07 Force max component initial, final = 0.00221655 1.81082e-07 Final line search alpha, max atom move = 0.5 9.05411e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4304 | 5.4304 | 5.4304 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03235 | 0.03235 | 0.03235 | 0.0 | 0.58 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.01 Other | | 0.08181 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147530 ave 147530 max 147530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147530 Ave neighs/atom = 1271.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59622 -3.0574023 -3.0574023 0.61081105 -0.59500001 0.81960184 1.6078313 -3.0574023 0 59700 -3.0574036 -3.0574036 -0.0031987023 -0.00062927939 -0.010859887 0.0018930597 -3.0574036 0 59800 -3.0574036 -3.0574036 0.00023944164 0.00028962705 0.00020184717 0.00022685071 -3.0574036 0 59807 -3.0574036 -3.0574036 0.00012710944 0.00017515926 -5.2878891e-05 0.00025904795 -3.0574036 0 Loop time of 2.88236 on 1 procs for 185 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 = -3.05740231939 -3.0574035804 -3.0574035804 Force two-norm initial, final = 0.00267366 4.9701e-07 Force max component initial, final = 0.00219927 3.54336e-07 Final line search alpha, max atom move = 0.5 1.77168e-07 Iterations, force evaluations = 185 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8224 | 2.8224 | 2.8224 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016661 | 0.016661 | 0.016661 | 0.0 | 0.58 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Other | | 0.04307 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147554 ave 147554 max 147554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147554 Ave neighs/atom = 1272.02 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 : 59807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59807 -3.0572393 -3.0572393 0.60204681 -0.57600245 0.79186235 1.5902805 -3.0572393 0 59900 -3.0572405 -3.0572405 -0.0013740989 -0.001085319 -0.0012357211 -0.0018012566 -3.0572405 0 60000 -3.0572405 -3.0572405 0.00013659909 0.00024669781 0.00023755098 -7.4451513e-05 -3.0572405 0 60100 -3.0572405 -3.0572405 2.5521011e-07 2.0592033e-07 1.7491309e-07 3.847969e-07 -3.0572405 0 60159 -3.0572405 -3.0572405 6.987318e-09 -1.2336516e-07 -1.1044471e-07 2.5477182e-07 -3.0572405 0 Loop time of 5.52067 on 1 procs for 352 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 = -3.05723926677 -3.05724050396 -3.05724050396 Force two-norm initial, final = 0.00262893 5.14316e-10 Force max component initial, final = 0.00217534 3.48499e-10 Final line search alpha, max atom move = 0.5 1.7425e-10 Iterations, force evaluations = 352 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4069 | 5.4069 | 5.4069 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031974 | 0.031974 | 0.031974 | 0.0 | 0.58 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.00 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.01 Other | | 0.08133 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147738 ave 147738 max 147738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147738 Ave neighs/atom = 1273.6 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 : 60159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60159 -3.0570784 -3.0570784 0.58088091 -0.56135124 0.75590918 1.5480848 -3.0570784 0 60200 -3.0570796 -3.0570796 0.14892767 0.10693074 0.14035299 0.19949928 -3.0570796 0 60300 -3.0570796 -3.0570796 -5.6963932e-05 -0.0017801652 -0.00090946331 0.0025187367 -3.0570796 0 60400 -3.0570796 -3.0570796 -9.3285882e-05 -0.00024912893 -0.00015709231 0.00012636359 -3.0570796 0 60500 -3.0570796 -3.0570796 -1.6417144e-05 -1.3739189e-05 -1.3578528e-05 -2.1933715e-05 -3.0570796 0 60600 -3.0570796 -3.0570796 2.3908747e-07 2.9429034e-07 3.0112677e-07 1.2184531e-07 -3.0570796 0 60700 -3.0570796 -3.0570796 4.2657257e-08 2.4222052e-07 -1.9248611e-07 7.8237367e-08 -3.0570796 0 60800 -3.0570796 -3.0570796 8.3126813e-10 -2.5480302e-09 -6.0923576e-10 5.6510703e-09 -3.0570796 0 60886 -3.0570796 -3.0570796 -7.3090467e-11 -5.1323556e-11 -6.8771177e-11 -9.9176669e-11 -3.0570796 0 Loop time of 11.4419 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 = -3.05707839646 -3.05707959577 -3.05707959577 Force two-norm initial, final = 0.00255324 3.98346e-13 Force max component initial, final = 0.0021177 1.35667e-13 Final line search alpha, max atom move = 0.5 6.78337e-14 Iterations, force evaluations = 727 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.206 | 11.206 | 11.206 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06604 | 0.06604 | 0.06604 | 0.0 | 0.58 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.01 Other | | 0.1684 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147710 ave 147710 max 147710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147710 Ave neighs/atom = 1273.36 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 : 60886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60886 -3.0569202 -3.0569202 0.58714553 -0.52947785 0.74106093 1.5498535 -3.0569202 0 60900 -3.0569213 -3.0569213 -0.32286327 -0.4966362 -0.29552913 -0.17642449 -3.0569213 0 61000 -3.0569214 -3.0569214 0.002256072 0.0054228881 0.0073805484 -0.0060352205 -3.0569214 0 61100 -3.0569214 -3.0569214 7.0719654e-05 5.1365721e-05 0.00046661496 -0.00030582172 -3.0569214 0 61200 -3.0569214 -3.0569214 1.5028337e-06 1.1153511e-06 5.3321981e-06 -1.9390482e-06 -3.0569214 0 61241 -3.0569214 -3.0569214 -2.9628023e-10 3.6034768e-09 -1.4278797e-08 9.7864792e-09 -3.0569214 0 Loop time of 5.58086 on 1 procs for 355 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 = -3.0569202216 -3.05692138997 -3.05692138997 Force two-norm initial, final = 0.00253213 8.70491e-10 Force max component initial, final = 0.00212019 1.9156e-10 Final line search alpha, max atom move = 0.5 9.578e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4663 | 5.4663 | 5.4663 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032148 | 0.032148 | 0.032148 | 0.0 | 0.58 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.00 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.01 Other | | 0.08189 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147694 ave 147694 max 147694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147694 Ave neighs/atom = 1273.22 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 : 61241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61241 -3.0567652 -3.0567652 0.57604532 -0.50672484 0.71407661 1.5207842 -3.0567652 0 61300 -3.0567663 -3.0567663 -0.095915723 -0.0010732417 -0.17659703 -0.11007689 -3.0567663 0 61400 -3.0567663 -3.0567663 -0.0032628937 0.00037232112 -0.0082158387 -0.0019451634 -3.0567663 0 61500 -3.0567663 -3.0567663 0.0013194695 0.00012904059 0.00092127354 0.0029080944 -3.0567663 0 61597 -3.0567663 -3.0567663 7.4736883e-06 3.2831566e-06 1.362496e-05 5.5129484e-06 -3.0567663 0 Loop time of 5.5979 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05676522101 -3.0567663461 -3.0567663461 Force two-norm initial, final = 0.0024726 2.48136e-07 Force max component initial, final = 0.00208049 4.50276e-08 Final line search alpha, max atom move = 0.5 2.25138e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4826 | 5.4826 | 5.4826 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032436 | 0.032436 | 0.032436 | 0.0 | 0.58 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.01 Other | | 0.08234 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147694 ave 147694 max 147694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147694 Ave neighs/atom = 1273.22 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 : 61597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61597 -3.0566138 -3.0566138 0.56689776 -0.47554865 0.68833679 1.4879051 -3.0566138 0 61600 -3.056614 -3.056614 0.21215467 0.41928941 -1.0693024 1.286477 -3.056614 0 61700 -3.0566149 -3.0566149 0.020597598 0.0057551828 0.051181885 0.0048557252 -3.0566149 0 61800 -3.0566149 -3.0566149 -0.0010098496 0.00065684062 -0.0019982649 -0.0016881246 -3.0566149 0 61900 -3.0566149 -3.0566149 -0.00011287182 -0.00023868101 -0.0001327791 3.2844659e-05 -3.0566149 0 61913 -3.0566149 -3.0566149 0.00050768664 0.00055306538 0.00052643762 0.00044355693 -3.0566149 0 Loop time of 4.97744 on 1 procs for 316 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05661384565 -3.05661492063 -3.05661492063 Force two-norm initial, final = 0.00240601 1.21258e-06 Force max component initial, final = 0.00203558 7.5668e-07 Final line search alpha, max atom move = 1 7.5668e-07 Iterations, force evaluations = 316 631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.875 | 4.875 | 4.875 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028884 | 0.028884 | 0.028884 | 0.0 | 0.58 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Other | | 0.07315 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147702 ave 147702 max 147702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147702 Ave neighs/atom = 1273.29 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 : 61913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61913 -3.0564665 -3.0564665 0.55852901 -0.46150569 0.6632168 1.4738759 -3.0564665 0 62000 -3.0564675 -3.0564675 -0.0018026438 0.0034027458 0.0010131999 -0.0098238771 -3.0564675 0 62100 -3.0564675 -3.0564675 0.00069125277 0.00026805959 0.00032814716 0.0014775516 -3.0564675 0 62200 -3.0564675 -3.0564675 -3.6054421e-05 -3.5330578e-05 -2.8708146e-05 -4.412454e-05 -3.0564675 0 62268 -3.0564675 -3.0564675 1.9250613e-09 1.9013445e-07 -1.638559e-07 -2.050337e-08 -3.0564675 0 Loop time of 5.57261 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 = -3.05646649416 -3.0564675221 -3.0564675221 Force two-norm initial, final = 0.00236786 2.74653e-09 Force max component initial, final = 0.00201646 4.32523e-10 Final line search alpha, max atom move = 0.5 2.16262e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4576 | 5.4576 | 5.4576 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03228 | 0.03228 | 0.03228 | 0.0 | 0.58 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.00 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.01 Other | | 0.08222 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147710 ave 147710 max 147710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147710 Ave neighs/atom = 1273.36 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 : 62268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62268 -3.0563235 -3.0563235 0.53309677 -0.43995155 0.6310231 1.4082187 -3.0563235 0 62300 -3.0563244 -3.0563244 -0.0047616635 0.17063701 -0.083055654 -0.10186635 -3.0563244 0 62400 -3.0563245 -3.0563245 -0.024737874 -0.019286167 -0.023104206 -0.031823248 -3.0563245 0 62500 -3.0563245 -3.0563245 0.0014924869 0.00060104357 0.0036532188 0.00022319843 -3.0563245 0 62600 -3.0563245 -3.0563245 -0.00089241879 -0.0033810466 0.0036787457 -0.0029749555 -3.0563245 0 62700 -3.0563245 -3.0563245 -0.00013712745 -0.00016004154 -0.00019285993 -5.8480889e-05 -3.0563245 0 62800 -3.0563245 -3.0563245 1.7648393e-05 1.4787846e-05 3.2066352e-05 6.0909808e-06 -3.0563245 0 62900 -3.0563245 -3.0563245 -2.7294469e-06 6.4141411e-09 -7.2690668e-06 -9.2568791e-07 -3.0563245 0 62974 -3.0563245 -3.0563245 -2.0636339e-09 -6.1659504e-09 6.2228159e-09 -6.2477672e-09 -3.0563245 0 Loop time of 11.0996 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 = -3.0563235358 -3.05632450017 -3.05632450017 Force two-norm initial, final = 0.00226285 6.15876e-10 Force max component initial, final = 0.00192669 1.68581e-10 Final line search alpha, max atom move = 0.5 8.42905e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.87 | 10.87 | 10.87 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06426 | 0.06426 | 0.06426 | 0.0 | 0.58 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.01 Other | | 0.1641 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147702 ave 147702 max 147702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147702 Ave neighs/atom = 1273.29 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 : 62974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62974 -3.0561853 -3.0561853 0.52152745 -0.4130833 0.60802754 1.3696381 -3.0561853 0 63000 -3.0561861 -3.0561861 0.08340979 0.16559864 -0.1442031 0.22883383 -3.0561861 0 63100 -3.0561862 -3.0561862 0.027392351 0.05531018 0.043439402 -0.016572529 -3.0561862 0 63200 -3.0561862 -3.0561862 0.0010731254 0.0040676053 -0.00044793923 -0.00040028996 -3.0561862 0 63300 -3.0561862 -3.0561862 0.0021491481 0.0052728246 0.0019967838 -0.00082216403 -3.0561862 0 63400 -3.0561862 -3.0561862 -0.00030341596 -0.00032768568 -3.9026478e-05 -0.00054353572 -3.0561862 0 63500 -3.0561862 -3.0561862 1.2732611e-05 9.1944483e-05 -5.8396445e-05 4.6497964e-06 -3.0561862 0 63600 -3.0561862 -3.0561862 3.834697e-05 6.0318433e-05 3.4521405e-06 5.1270338e-05 -3.0561862 0 63657 -3.0561862 -3.0561862 7.005048e-06 1.39885e-05 9.1215323e-06 -2.0948877e-06 -3.0561862 0 Loop time of 10.6493 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 = -3.05618528218 -3.05618618944 -3.05618618944 Force two-norm initial, final = 0.00219214 2.32653e-08 Force max component initial, final = 0.00187397 1.91402e-08 Final line search alpha, max atom move = 1 1.91402e-08 Iterations, force evaluations = 683 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.429 | 10.429 | 10.429 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0617 | 0.0617 | 0.0617 | 0.0 | 0.58 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.01 Other | | 0.1574 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147678 ave 147678 max 147678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147678 Ave neighs/atom = 1273.09 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 : 63657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63657 -3.056052 -3.056052 0.4959801 -0.39841589 0.57409033 1.3122659 -3.056052 0 63700 -3.0560529 -3.0560529 0.021979039 0.00048297456 0.038831618 0.026622525 -3.0560529 0 63800 -3.0560529 -3.0560529 -0.00021374649 -4.2582409e-05 -0.0015154763 0.00091681928 -3.0560529 0 63900 -3.0560529 -3.0560529 -6.104548e-05 -2.4211511e-05 -9.168169e-05 -6.7243239e-05 -3.0560529 0 64000 -3.0560529 -3.0560529 -3.2668019e-07 3.8087788e-07 -6.7156778e-07 -6.8935069e-07 -3.0560529 0 64100 -3.0560529 -3.0560529 -1.1800953e-07 -3.5176077e-09 -3.4566334e-07 -4.8476388e-09 -3.0560529 0 64174 -3.0560529 -3.0560529 7.792691e-09 7.6752122e-10 2.3972318e-09 2.021332e-08 -3.0560529 0 Loop time of 8.10459 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 = -3.05605204022 -3.05605288289 -3.05605288289 Force two-norm initial, final = 0.00209783 2.87459e-11 Force max component initial, final = 0.00179552 2.7657e-11 Final line search alpha, max atom move = 0.5 1.38285e-11 Iterations, force evaluations = 517 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9373 | 7.9373 | 7.9373 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047013 | 0.047013 | 0.047013 | 0.0 | 0.58 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.01 Other | | 0.1196 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147638 ave 147638 max 147638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147638 Ave neighs/atom = 1272.74 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 : 64174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64174 -3.0559241 -3.0559241 0.48763351 -0.37354968 0.55136809 1.2850821 -3.0559241 0 64200 -3.0559248 -3.0559248 -0.14407748 0.015257776 -0.13836701 -0.3091232 -3.0559248 0 64300 -3.0559249 -3.0559249 0.0034201865 -0.0064215488 -0.0027383664 0.019420475 -3.0559249 0 64400 -3.0559249 -3.0559249 0.00070461281 0.0025692566 0.0043416046 -0.0047970228 -3.0559249 0 64500 -3.0559249 -3.0559249 2.7583934e-05 -5.4518031e-05 2.1666319e-05 0.00011560351 -3.0559249 0 64540 -3.0559249 -3.0559249 4.0526707e-07 4.1909738e-07 -9.6006415e-07 1.756768e-06 -3.0559249 0 Loop time of 5.73722 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05592407492 -3.05592486238 -3.05592486238 Force two-norm initial, final = 0.00204103 3.0844e-08 Force max component initial, final = 0.00175838 7.81933e-09 Final line search alpha, max atom move = 0.5 3.90966e-09 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6186 | 5.6186 | 5.6186 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033486 | 0.033486 | 0.033486 | 0.0 | 0.58 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.01 Other | | 0.08461 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15572 ave 15572 max 15572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147570 ave 147570 max 147570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147570 Ave neighs/atom = 1272.16 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 : 64540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64540 -3.0558017 -3.0558017 0.45633647 -0.35523471 0.51354748 1.2106966 -3.0558017 0 64600 -3.0558024 -3.0558024 -0.0028049588 -0.0026524029 -0.010488801 0.0047263273 -3.0558024 0 64700 -3.0558024 -3.0558024 0.001800812 0.00076617826 -0.0017215315 0.0063577894 -3.0558024 0 64800 -3.0558024 -3.0558024 6.0911076e-05 -0.00021595231 3.7813166e-05 0.00036087237 -3.0558024 0 64900 -3.0558024 -3.0558024 3.8355254e-06 2.7843541e-05 -4.1594187e-05 2.5257223e-05 -3.0558024 0 64933 -3.0558024 -3.0558024 -1.810251e-06 3.9118908e-06 1.2012053e-05 -2.1354697e-05 -3.0558024 0 Loop time of 6.13423 on 1 procs for 393 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 = -3.05580165632 -3.05580237463 -3.05580237463 Force two-norm initial, final = 0.0019231 4.61164e-08 Force max component initial, final = 0.00165665 2.92204e-08 Final line search alpha, max atom move = 0.5 1.46102e-08 Iterations, force evaluations = 393 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0073 | 6.0073 | 6.0073 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03556 | 0.03556 | 0.03556 | 0.0 | 0.58 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.01 Other | | 0.09077 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147482 ave 147482 max 147482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147482 Ave neighs/atom = 1271.4 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 : 64933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64933 -3.055685 -3.055685 0.43880797 -0.32837601 0.48924281 1.1555571 -3.055685 0 65000 -3.0556856 -3.0556856 0.012900601 0.052676545 0.0049421041 -0.018916846 -3.0556856 0 65100 -3.0556856 -3.0556856 -0.007795852 -0.0090584588 -0.0095087186 -0.0048203786 -3.0556856 0 65200 -3.0556856 -3.0556856 0.0032318948 -0.00070364862 0.0052334767 0.0051658564 -3.0556856 0 65300 -3.0556856 -3.0556856 4.3620108e-05 4.8727079e-05 4.0838361e-05 4.1294883e-05 -3.0556856 0 65301 -3.0556856 -3.0556856 4.3620108e-05 4.8727079e-05 4.0838361e-05 4.1294883e-05 -3.0556856 0 Loop time of 5.79559 on 1 procs for 368 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 = -3.05568497887 -3.05568563503 -3.05568563503 Force two-norm initial, final = 0.0018316 1.29777e-07 Force max component initial, final = 0.00158124 6.66796e-08 Final line search alpha, max atom move = 0.5 3.33398e-08 Iterations, force evaluations = 368 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6764 | 5.6764 | 5.6764 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033482 | 0.033482 | 0.033482 | 0.0 | 0.58 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.01 Other | | 0.08516 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147426 ave 147426 max 147426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147426 Ave neighs/atom = 1270.91 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 : 65301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65301 -3.0555743 -3.0555743 0.41319667 -0.31792442 0.46011072 1.0974037 -3.0555743 0 65400 -3.0555748 -3.0555748 -0.01282846 0.006216682 -0.01879327 -0.025908794 -3.0555748 0 65500 -3.0555748 -3.0555748 -0.0031141332 -0.0038137865 -0.0022200042 -0.0033086089 -3.0555748 0 65600 -3.0555748 -3.0555748 -0.00022487374 -0.00034303082 -0.00020045143 -0.00013113899 -3.0555748 0 65657 -3.0555748 -3.0555748 -1.6208541e-08 2.0016493e-07 -5.3254813e-07 2.8375758e-07 -3.0555748 0 Loop time of 5.57404 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05557425574 -3.05557484997 -3.05557484997 Force two-norm initial, final = 0.00173948 1.72662e-08 Force max component initial, final = 0.0015017 4.06782e-09 Final line search alpha, max atom move = 0.5 2.03391e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4591 | 5.4591 | 5.4591 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032267 | 0.032267 | 0.032267 | 0.0 | 0.58 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.01 Other | | 0.08221 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147442 ave 147442 max 147442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147442 Ave neighs/atom = 1271.05 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 : 65657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65657 -3.0554697 -3.0554697 0.39591446 -0.28514937 0.43294162 1.0399511 -3.0554697 0 65700 -3.0554702 -3.0554702 -0.030444665 0.092463199 -0.050571088 -0.13322611 -3.0554702 0 65800 -3.0554702 -3.0554702 0.0061081973 0.0015701874 0.0089021093 0.0078522952 -3.0554702 0 65900 -3.0554702 -3.0554702 -0.00029782758 -0.00041357098 -0.00039343559 -8.6476165e-05 -3.0554702 0 66000 -3.0554702 -3.0554702 -7.62516e-08 3.1968171e-06 5.3205707e-06 -8.7461427e-06 -3.0554702 0 66009 -3.0554702 -3.0554702 2.81889e-08 -1.2487321e-06 -1.194136e-06 2.5274348e-06 -3.0554702 0 Loop time of 5.51271 on 1 procs for 352 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 = -3.0554696633 -3.05547019806 -3.05547019806 Force two-norm initial, final = 0.00164158 7.78352e-09 Force max component initial, final = 0.00142312 3.45865e-09 Final line search alpha, max atom move = 0.5 1.72933e-09 Iterations, force evaluations = 352 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3986 | 5.3986 | 5.3986 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032013 | 0.032013 | 0.032013 | 0.0 | 0.58 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.01 Other | | 0.08163 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147426 ave 147426 max 147426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147426 Ave neighs/atom = 1270.91 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 : 66009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66009 -3.0553714 -3.0553714 0.36887407 -0.27198092 0.40268061 0.97592251 -3.0553714 0 66100 -3.0553718 -3.0553718 -0.044293463 -0.018984577 -0.065741959 -0.048153855 -3.0553718 0 66200 -3.0553718 -3.0553718 0.0021111856 0.00063279602 0.0037884571 0.0019123037 -3.0553718 0 66300 -3.0553718 -3.0553718 -0.003331759 0.00081536142 -0.0077185999 -0.0030920387 -3.0553718 0 66400 -3.0553718 -3.0553718 -0.00013490985 -0.001360576 0.00037502283 0.00058082366 -3.0553718 0 66500 -3.0553718 -3.0553718 4.8298576e-05 0.00013250255 -0.0001584461 0.00017083927 -3.0553718 0 66600 -3.0553718 -3.0553718 8.546024e-07 2.050762e-06 -5.6460851e-06 6.1591303e-06 -3.0553718 0 66700 -3.0553718 -3.0553718 2.6816683e-08 -2.1629177e-08 5.486174e-08 4.7217485e-08 -3.0553718 0 66715 -3.0553718 -3.0553718 8.5254518e-11 1.9804652e-10 3.1492197e-11 2.6224843e-11 -3.0553718 0 Loop time of 11.0738 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 = -3.0553713659 -3.05537184167 -3.05537184167 Force two-norm initial, final = 0.00154072 8.08784e-12 Force max component initial, final = 0.00133553 1.97124e-12 Final line search alpha, max atom move = 0.5 9.85619e-13 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.846 | 10.846 | 10.846 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064164 | 0.064164 | 0.064164 | 0.0 | 0.58 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.01 Other | | 0.1631 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147434 ave 147434 max 147434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147434 Ave neighs/atom = 1270.98 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 : 66715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66715 -3.0552795 -3.0552795 0.34674269 -0.2508443 0.37516413 0.91590823 -3.0552795 0 66800 -3.0552799 -3.0552799 0.0066543817 -0.0041824862 -0.019907997 0.044053629 -3.0552799 0 66900 -3.0552799 -3.0552799 -0.0054094689 -0.0041796435 -0.001277242 -0.010771521 -3.0552799 0 67000 -3.0552799 -3.0552799 1.8424642e-05 3.5999294e-05 3.2032384e-05 -1.2757752e-05 -3.0552799 0 67070 -3.0552799 -3.0552799 -1.2389378e-09 -2.8420606e-08 1.9311159e-08 5.3926335e-09 -3.0552799 0 Loop time of 5.56041 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 = -3.05527949817 -3.05527991826 -3.05527991826 Force two-norm initial, final = 0.00144327 1.43477e-09 Force max component initial, final = 0.00125343 2.67632e-10 Final line search alpha, max atom move = 0.5 1.33816e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4458 | 5.4458 | 5.4458 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032157 | 0.032157 | 0.032157 | 0.0 | 0.58 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.00 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.01 Other | | 0.08194 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147442 ave 147442 max 147442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147442 Ave neighs/atom = 1271.05 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 : 67070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67070 -3.0551942 -3.0551942 0.32407393 -0.22943809 0.3485086 0.8531513 -3.0551942 0 67100 -3.0551945 -3.0551945 0.027978597 -0.030463136 0.023480088 0.09091884 -3.0551945 0 67200 -3.0551946 -3.0551946 -0.0037079055 -0.0039549898 -0.0057056244 -0.0014631022 -3.0551946 0 67300 -3.0551946 -3.0551946 6.2226286e-05 0.0001484516 0.00013394856 -9.5721304e-05 -3.0551946 0 67400 -3.0551946 -3.0551946 1.5994609e-06 4.6977126e-07 1.5766488e-06 2.7519627e-06 -3.0551946 0 67423 -3.0551946 -3.0551946 2.4333733e-07 3.1968743e-08 1.3234568e-07 5.6569757e-07 -3.0551946 0 Loop time of 5.53642 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05519419657 -3.05519456375 -3.05519456375 Force two-norm initial, final = 0.00134284 1.19068e-09 Force max component initial, final = 0.00116757 7.74178e-10 Final line search alpha, max atom move = 0.5 3.87089e-10 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.422 | 5.422 | 5.422 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032173 | 0.032173 | 0.032173 | 0.0 | 0.58 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.01 Other | | 0.08181 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147438 ave 147438 max 147438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147438 Ave neighs/atom = 1271.02 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 : 67423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67423 -3.0551156 -3.0551156 0.29637314 -0.21179569 0.316566 0.7843491 -3.0551156 0 67500 -3.0551159 -3.0551159 -0.003273034 -0.0046757596 -0.005976187 0.00083284446 -3.0551159 0 67600 -3.0551159 -3.0551159 -0.0005058361 -0.00071127243 -0.00034389033 -0.00046234555 -3.0551159 0 67700 -3.0551159 -3.0551159 -7.4686931e-05 0.00018794035 -8.2896231e-05 -0.00032910491 -3.0551159 0 67800 -3.0551159 -3.0551159 7.7349269e-06 1.6235352e-05 1.1228774e-05 -4.259345e-06 -3.0551159 0 67872 -3.0551159 -3.0551159 7.3158702e-07 3.3547786e-07 -8.9622146e-07 2.7555047e-06 -3.0551159 0 Loop time of 7.03371 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05511557015 -3.05511588615 -3.05511588615 Force two-norm initial, final = 0.00123373 4.92886e-09 Force max component initial, final = 0.00107344 3.77108e-09 Final line search alpha, max atom move = 1 3.77108e-09 Iterations, force evaluations = 449 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8878 | 6.8878 | 6.8878 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040976 | 0.040976 | 0.040976 | 0.0 | 0.58 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.01 Other | | 0.1044 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147430 ave 147430 max 147430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147430 Ave neighs/atom = 1270.95 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 : 67872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67872 -3.0550437 -3.0550437 0.2682619 -0.19571261 0.2867171 0.71378121 -3.0550437 0 67900 -3.055044 -3.055044 0.025087411 0.013782002 0.12372346 -0.062243227 -3.055044 0 68000 -3.055044 -3.055044 0.036175156 0.015463881 0.028083511 0.064978076 -3.055044 0 68100 -3.055044 -3.055044 -0.0069411953 -0.012232156 -0.0019896813 -0.0066017488 -3.055044 0 68200 -3.055044 -3.055044 0.00092808081 0.010115966 -0.0053017209 -0.0020300031 -3.055044 0 68300 -3.055044 -3.055044 -0.00058243062 0.00014331177 -0.00063033034 -0.0012602733 -3.055044 0 68400 -3.055044 -3.055044 5.3081514e-05 3.283801e-05 7.1936036e-05 5.4470497e-05 -3.055044 0 68439 -3.055044 -3.055044 0.00012623133 0.0002052343 4.2944126e-05 0.00013051556 -3.055044 0 Loop time of 8.89405 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05504371702 -3.05504398561 -3.05504398561 Force two-norm initial, final = 0.00112401 3.43345e-07 Force max component initial, final = 0.000976876 2.80888e-07 Final line search alpha, max atom move = 1 2.80888e-07 Iterations, force evaluations = 567 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7095 | 8.7095 | 8.7095 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051838 | 0.051838 | 0.051838 | 0.0 | 0.58 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.01 Other | | 0.1319 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147422 ave 147422 max 147422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147422 Ave neighs/atom = 1270.88 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 : 68439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68439 -3.0549787 -3.0549787 0.24080553 -0.18180928 0.25876755 0.64545833 -3.0549787 0 68500 -3.054979 -3.054979 0.01381724 -0.0068910229 -0.018317438 0.066660181 -3.054979 0 68600 -3.054979 -3.054979 -0.0024073855 0.0012001883 -0.0047064082 -0.0037159366 -3.054979 0 68700 -3.054979 -3.054979 -0.00086294331 0.00051405988 0.0055736285 -0.0086765183 -3.054979 0 68800 -3.054979 -3.054979 0.00021130344 0.00077894766 -0.00022880848 8.3771135e-05 -3.054979 0 68900 -3.054979 -3.054979 -6.0227431e-05 -9.9149618e-05 -4.5780671e-05 -3.5752005e-05 -3.054979 0 69000 -3.054979 -3.054979 1.4372307e-05 1.1323354e-05 -2.3564599e-05 5.5358167e-05 -3.054979 0 69100 -3.054979 -3.054979 1.4205085e-05 1.2326518e-05 2.187341e-05 8.415328e-06 -3.054979 0 69145 -3.054979 -3.054979 7.8761208e-10 2.6408349e-09 -3.3217843e-09 3.0437857e-09 -3.054979 0 Loop time of 11.0711 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 = -3.05497874043 -3.05497896585 -3.05497896585 Force two-norm initial, final = 0.00101861 3.59973e-10 Force max component initial, final = 0.000883384 6.81515e-11 Final line search alpha, max atom move = 0.5 3.40757e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063976 | 0.063976 | 0.063976 | 0.0 | 0.58 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.01 Other | | 0.1632 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147418 ave 147418 max 147418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147418 Ave neighs/atom = 1270.84 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 : 69145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69145 -3.0549207 -3.0549207 0.21642023 -0.16225842 0.23371448 0.57780464 -3.0549207 0 69200 -3.0549209 -3.0549209 -0.073263217 -0.075481932 -0.055421338 -0.088886382 -3.0549209 0 69300 -3.0549209 -3.0549209 0.0038017558 -0.0043121247 0.020893506 -0.0051761137 -3.0549209 0 69400 -3.0549209 -3.0549209 0.0032209912 0.0011821874 0.0023406051 0.0061401811 -3.0549209 0 69500 -3.0549209 -3.0549209 4.1271812e-06 2.8997635e-05 -1.6078524e-05 -5.3756649e-07 -3.0549209 0 69600 -3.0549209 -3.0549209 2.4367811e-05 -0.00024915672 0.00026536457 5.6895578e-05 -3.0549209 0 69670 -3.0549209 -3.0549209 -0.00013740861 -0.00025824335 -3.0030203e-05 -0.00012395229 -3.0549209 0 Loop time of 8.23283 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05492072888 -3.05492091473 -3.05492091473 Force two-norm initial, final = 0.00091358 4.1934e-07 Force max component initial, final = 0.000790804 3.53447e-07 Final line search alpha, max atom move = 1 3.53447e-07 Iterations, force evaluations = 525 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0629 | 8.0629 | 8.0629 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047628 | 0.047628 | 0.047628 | 0.0 | 0.58 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.01 Other | | 0.1215 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147394 ave 147394 max 147394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147394 Ave neighs/atom = 1270.64 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 : 69670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69670 -3.0548697 -3.0548697 0.19359819 -0.14099756 0.20977049 0.51202162 -3.0548697 0 69700 -3.0548699 -3.0548699 0.036260691 0.10665116 -0.025973344 0.02810426 -3.0548699 0 69800 -3.0548699 -3.0548699 0.020624221 0.0033194771 0.038748547 0.01980464 -3.0548699 0 69900 -3.0548699 -3.0548699 0.0059620691 0.0078582679 0.0011166734 0.008911266 -3.0548699 0 70000 -3.0548699 -3.0548699 2.0781623e-05 -2.0429493e-05 8.2257719e-05 5.1664343e-07 -3.0548699 0 70044 -3.0548699 -3.0548699 -3.7198827e-06 -4.3014711e-06 -4.248967e-08 -6.8156872e-06 -3.0548699 0 Loop time of 5.87373 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05486973589 -3.05486988768 -3.05486988768 Force two-norm initial, final = 0.000810849 1.25228e-08 Force max component initial, final = 0.00070078 9.32829e-09 Final line search alpha, max atom move = 0.5 4.66415e-09 Iterations, force evaluations = 374 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7522 | 5.7522 | 5.7522 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034071 | 0.034071 | 0.034071 | 0.0 | 0.58 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.00 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.01 Other | | 0.08692 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147386 ave 147386 max 147386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147386 Ave neighs/atom = 1270.57 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 : 70044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70044 -3.0548258 -3.0548258 0.16533634 -0.11555113 0.17361762 0.43794252 -3.0548258 0 70100 -3.0548259 -3.0548259 0.0064801368 0.01938665 -0.00044088435 0.00049464531 -3.0548259 0 70200 -3.0548259 -3.0548259 -0.00018669283 0.0019773739 -0.0012412703 -0.0012961821 -3.0548259 0 70300 -3.0548259 -3.0548259 -0.00017145489 0.00028562584 -0.00038508864 -0.00041490186 -3.0548259 0 70399 -3.0548259 -3.0548259 -4.962223e-09 -1.9441329e-08 3.3822655e-08 -2.9267996e-08 -3.0548259 0 Loop time of 5.56801 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 = -3.05482581431 -3.05482593361 -3.05482593361 Force two-norm initial, final = 0.000691181 3.85569e-09 Force max component initial, final = 0.000599398 8.06545e-10 Final line search alpha, max atom move = 0.5 4.03272e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4529 | 5.4529 | 5.4529 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032257 | 0.032257 | 0.032257 | 0.0 | 0.58 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.01 Other | | 0.08241 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147386 ave 147386 max 147386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147386 Ave neighs/atom = 1270.57 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 : 70399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70399 -3.054789 -3.054789 0.1395122 -0.09480283 0.14516653 0.36817289 -3.054789 0 70400 -3.054789 -3.054789 -0.082350378 -0.1330299 -0.060991758 -0.053029475 -3.054789 0 70500 -3.0547891 -3.0547891 0.0013134072 0.014105313 -0.0056145793 -0.0045505116 -3.0547891 0 70600 -3.0547891 -3.0547891 1.6037289e-05 2.508545e-05 -4.683539e-06 2.7709955e-05 -3.0547891 0 70700 -3.0547891 -3.0547891 9.6900285e-08 3.9510371e-07 -2.4269819e-07 1.3829533e-07 -3.0547891 0 70764 -3.0547891 -3.0547891 -3.1630946e-09 2.4546697e-09 2.6996378e-09 -1.4643591e-08 -3.0547891 0 Loop time of 5.72799 on 1 procs for 365 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 = -3.05478899868 -3.05478909147 -3.05478909147 Force two-norm initial, final = 0.000582207 4.30443e-11 Force max component initial, final = 0.000503912 2.00424e-11 Final line search alpha, max atom move = 0.5 1.00212e-11 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6099 | 5.6099 | 5.6099 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033186 | 0.033186 | 0.033186 | 0.0 | 0.58 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.01 Other | | 0.08446 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147394 ave 147394 max 147394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147394 Ave neighs/atom = 1270.64 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 : 70764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70764 -3.0547593 -3.0547593 0.11535547 -0.069692606 0.11415306 0.30160597 -3.0547593 0 70800 -3.0547594 -3.0547594 0.00096870354 0.010214252 0.013147555 -0.020455696 -3.0547594 0 70900 -3.0547594 -3.0547594 -7.2140685e-05 0.0093726811 0.0029568907 -0.012545994 -3.0547594 0 71000 -3.0547594 -3.0547594 -0.00035426885 0.003408949 0.0066373909 -0.011109146 -3.0547594 0 71100 -3.0547594 -3.0547594 -0.00023353809 0.0045270867 0.00042254769 -0.0056502487 -3.0547594 0 71200 -3.0547594 -3.0547594 7.907899e-06 9.9519445e-06 -6.6973688e-06 2.0469121e-05 -3.0547594 0 71300 -3.0547594 -3.0547594 1.2932871e-06 -4.9718942e-06 6.3205273e-06 2.5312281e-06 -3.0547594 0 71387 -3.0547594 -3.0547594 -4.0062408e-07 5.6108781e-07 -1.0910152e-06 -6.7194488e-07 -3.0547594 0 Loop time of 9.77489 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05475933056 -3.05475940179 -3.05475940179 Force two-norm initial, final = 0.000475172 1.9304e-09 Force max component initial, final = 0.000412806 1.49328e-09 Final line search alpha, max atom move = 1 1.49328e-09 Iterations, force evaluations = 623 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5733 | 9.5733 | 9.5733 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056586 | 0.056586 | 0.056586 | 0.0 | 0.58 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.01 Other | | 0.1442 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147386 ave 147386 max 147386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147386 Ave neighs/atom = 1270.57 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 : 71387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71387 -3.0547369 -3.0547369 0.084651364 -0.058277151 0.088864478 0.22336677 -3.0547369 0 71400 -3.0547369 -3.0547369 0.012942158 0.027112992 0.0032997828 0.008413698 -3.0547369 0 71500 -3.0547369 -3.0547369 -0.022135936 -0.020535819 -0.021017594 -0.024854396 -3.0547369 0 71600 -3.0547369 -3.0547369 0.0067688043 0.010259806 0.0077859341 0.0022606729 -3.0547369 0 71700 -3.0547369 -3.0547369 -2.4569837e-05 3.4192596e-05 -5.7523994e-05 -5.0378114e-05 -3.0547369 0 71740 -3.0547369 -3.0547369 -5.4672e-07 -2.3053192e-06 1.5269052e-06 -8.6174591e-07 -3.0547369 0 Loop time of 5.54028 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05473686093 -3.05473691424 -3.05473691424 Force two-norm initial, final = 0.000362076 1.0019e-08 Force max component initial, final = 0.000305723 3.15532e-09 Final line search alpha, max atom move = 0.5 1.57766e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4257 | 5.4257 | 5.4257 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032094 | 0.032094 | 0.032094 | 0.0 | 0.58 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.01 Other | | 0.08196 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147386 ave 147386 max 147386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147386 Ave neighs/atom = 1270.57 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 : 71740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71740 -3.0547216 -3.0547216 0.044732933 -0.052372837 0.049995296 0.13657634 -3.0547216 0 71800 -3.0547216 -3.0547216 0.005739583 0.014763428 0.0067488939 -0.0042935731 -3.0547216 0 71900 -3.0547216 -3.0547216 0.0053419819 0.0096025572 0.015026306 -0.008602917 -3.0547216 0 72000 -3.0547216 -3.0547216 8.0995306e-06 3.8937248e-05 1.7587528e-05 -3.2226184e-05 -3.0547216 0 72046 -3.0547216 -3.0547216 3.148863e-05 -5.960748e-06 -1.1296767e-05 0.00011172341 -3.0547216 0 Loop time of 4.81 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 = -3.05472160547 -3.054721645 -3.054721645 Force two-norm initial, final = 0.000239281 1.54333e-07 Force max component initial, final = 0.000186934 1.52917e-07 Final line search alpha, max atom move = 1 1.52917e-07 Iterations, force evaluations = 306 611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7109 | 4.7109 | 4.7109 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02783 | 0.02783 | 0.02783 | 0.0 | 0.58 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Other | | 0.07086 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147386 ave 147386 max 147386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147386 Ave neighs/atom = 1270.57 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 : 72046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72046 -3.0547136 -3.0547136 0.030383391 -0.0225899 0.030076323 0.08366375 -3.0547136 0 72100 -3.0547136 -3.0547136 0.0069637218 0.0050525371 0.0081435222 0.0076951061 -3.0547136 0 72200 -3.0547136 -3.0547136 0.011741201 0.01142027 0.021495255 0.0023080773 -3.0547136 0 72300 -3.0547136 -3.0547136 0.00039064466 0.00028948246 0.001202844 -0.00032039243 -3.0547136 0 72400 -3.0547136 -3.0547136 -5.8873624e-07 3.6069311e-06 -2.2710988e-06 -3.102041e-06 -3.0547136 0 Loop time of 5.556 on 1 procs for 354 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 = -3.05471358206 -3.05471361452 -3.05471361452 Force two-norm initial, final = 0.000160679 8.33349e-09 Force max component initial, final = 0.000114512 4.93687e-09 Final line search alpha, max atom move = 0.5 2.46844e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4411 | 5.4411 | 5.4411 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032241 | 0.032241 | 0.032241 | 0.0 | 0.58 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.00 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.01 Other | | 0.08222 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 72400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72400 -3.0547128 -3.0547128 0.0031771751 -0.0022236991 0.0033215668 0.0084336576 -3.0547128 0 72500 -3.0547128 -3.0547128 -0.017574155 -0.024987542 -0.019326392 -0.0084085319 -3.0547128 0 72600 -3.0547128 -3.0547128 -0.004444248 -0.0024588373 -0.004234949 -0.0066389578 -3.0547128 0 72700 -3.0547128 -3.0547128 -0.00020917364 2.5117842e-05 0.00016335081 -0.00081598957 -3.0547128 0 72755 -3.0547128 -3.0547128 -5.1457761e-08 -9.5714536e-06 1.0243688e-05 -8.2660762e-07 -3.0547128 0 Loop time of 5.58414 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 = -3.05471278444 -3.05471281404 -3.05471281404 Force two-norm initial, final = 9.64708e-05 4.41987e-08 Force max component initial, final = 3.50319e-05 1.40207e-08 Final line search alpha, max atom move = 0.5 7.01036e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4686 | 5.4686 | 5.4686 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032476 | 0.032476 | 0.032476 | 0.0 | 0.58 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.01 Other | | 0.08262 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 72755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72755 -3.0547192 -3.0547192 -0.016670147 0.024525016 -0.014026917 -0.060508539 -3.0547192 0 72800 -3.0547192 -3.0547192 -0.00080483555 -0.0017412183 0.00054484978 -0.0012181381 -3.0547192 0 72900 -3.0547192 -3.0547192 -0.00050747603 -0.0006768169 -0.0006672047 -0.0001784065 -3.0547192 0 72958 -3.0547192 -3.0547192 4.0786449e-05 5.6007992e-05 8.6153315e-05 -1.9801961e-05 -3.0547192 0 Loop time of 3.19369 on 1 procs for 203 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 = -3.05471921159 -3.05471924322 -3.05471924322 Force two-norm initial, final = 0.000134395 2.0544e-07 Force max component initial, final = 8.28191e-05 1.17919e-07 Final line search alpha, max atom move = 0.5 5.89597e-08 Iterations, force evaluations = 203 405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1279 | 3.1279 | 3.1279 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018444 | 0.018444 | 0.018444 | 0.0 | 0.58 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Other | | 0.04705 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 72958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72958 -3.0547329 -3.0547329 -0.049249587 0.037563989 -0.05197842 -0.13333433 -3.0547329 0 73000 -3.0547329 -3.0547329 0.016240617 0.021957261 0.019764582 0.0070000075 -3.0547329 0 73100 -3.0547329 -3.0547329 -0.0092635839 -0.016849095 -0.0063554959 -0.0045861608 -3.0547329 0 73200 -3.0547329 -3.0547329 0.0083746 0.0069888155 0.0089448354 0.009190149 -3.0547329 0 73300 -3.0547329 -3.0547329 -0.0012550514 -0.00028633837 -0.0011708141 -0.0023080018 -3.0547329 0 73400 -3.0547329 -3.0547329 5.6302073e-05 0.00017080797 8.1407342e-05 -8.3309096e-05 -3.0547329 0 73500 -3.0547329 -3.0547329 -4.492245e-07 1.332993e-06 3.4658217e-07 -3.0272487e-06 -3.0547329 0 73600 -3.0547329 -3.0547329 -1.9180807e-08 5.5175562e-08 1.5343572e-07 -2.661537e-07 -3.0547329 0 73700 -3.0547329 -3.0547329 -4.2127323e-09 -7.8965923e-09 -1.5828175e-09 -3.1587871e-09 -3.0547329 0 73750 -3.0547329 -3.0547329 -5.4676277e-10 -7.4176462e-10 7.5184138e-10 -1.6503651e-09 -3.0547329 0 Loop time of 12.4029 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05473287205 -3.05473291028 -3.05473291028 Force two-norm initial, final = 0.000229726 4.31509e-12 Force max component initial, final = 0.000182497 2.25888e-12 Final line search alpha, max atom move = 1 2.25888e-12 Iterations, force evaluations = 792 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.147 | 12.147 | 12.147 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071955 | 0.071955 | 0.071955 | 0.0 | 0.58 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.01 Other | | 0.1832 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 73750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73750 -3.0547537 -3.0547537 -0.078149632 0.054090185 -0.081505654 -0.20703343 -3.0547537 0 73800 -3.0547538 -3.0547538 0.027318107 0.017875986 0.026830275 0.03724806 -3.0547538 0 73900 -3.0547538 -3.0547538 0.0015043153 0.0060953466 -0.00058573505 -0.00099666557 -3.0547538 0 74000 -3.0547538 -3.0547538 -3.6766797e-05 1.8172917e-06 -8.4643653e-06 -0.00010365332 -3.0547538 0 74100 -3.0547538 -3.0547538 -3.5690699e-06 -5.5612296e-06 -2.4342917e-06 -2.7116884e-06 -3.0547538 0 74106 -3.0547538 -3.0547538 1.2822612e-08 6.5497285e-09 1.5914893e-07 -1.2723082e-07 -3.0547538 0 Loop time of 5.64011 on 1 procs for 356 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 = -3.05475373288 -3.05475378253 -3.05475378253 Force two-norm initial, final = 0.000336912 3.32242e-09 Force max component initial, final = 0.000283369 6.93895e-10 Final line search alpha, max atom move = 0.5 3.46947e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5231 | 5.5231 | 5.5231 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033033 | 0.033033 | 0.033033 | 0.0 | 0.59 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.01 Other | | 0.08347 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 74106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74106 -3.0547818 -3.0547818 -0.10416399 0.072266415 -0.10587125 -0.27888714 -3.0547818 0 74200 -3.0547818 -3.0547818 -0.0061972682 -0.00016009319 -0.0086708177 -0.0097608937 -3.0547818 0 74300 -3.0547818 -3.0547818 -0.0025173744 -0.00050039699 -0.0031617987 -0.0038899276 -3.0547818 0 74400 -3.0547818 -3.0547818 -8.957013e-05 -5.0857517e-05 -4.8054059e-05 -0.00016979881 -3.0547818 0 74461 -3.0547818 -3.0547818 -1.7325904e-07 -1.8599625e-07 -5.0429878e-08 -2.83351e-07 -3.0547818 0 Loop time of 5.57249 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 = -3.05478177779 -3.05478184369 -3.05478184369 Force two-norm initial, final = 0.000443585 2.45074e-08 Force max component initial, final = 0.000381714 5.09738e-09 Final line search alpha, max atom move = 0.5 2.54869e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4575 | 5.4575 | 5.4575 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032189 | 0.032189 | 0.032189 | 0.0 | 0.58 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.01 Other | | 0.08232 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 74461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74461 -3.054817 -3.054817 -0.13185826 0.091734409 -0.13798407 -0.34932513 -3.054817 0 74500 -3.0548171 -3.0548171 -0.0036677749 0.029532787 -0.046787414 0.0062513022 -3.0548171 0 74600 -3.0548171 -3.0548171 -0.010450468 -0.0113646 -0.014638924 -0.0053478817 -3.0548171 0 74700 -3.0548171 -3.0548171 3.3119766e-06 1.5560033e-06 6.64248e-06 1.7374465e-06 -3.0548171 0 74800 -3.0548171 -3.0548171 1.5932897e-07 9.5322895e-06 -4.1636673e-06 -4.8906353e-06 -3.0548171 0 74821 -3.0548171 -3.0548171 6.7315711e-09 7.3276559e-09 5.1899614e-09 7.677096e-09 -3.0548171 0 Loop time of 5.62648 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 = -3.05481697468 -3.05481706153 -3.05481706153 Force two-norm initial, final = 0.000553843 1.94672e-10 Force max component initial, final = 0.00047812 4.75924e-11 Final line search alpha, max atom move = 0.5 2.37962e-11 Iterations, force evaluations = 360 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.51 | 5.51 | 5.51 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032736 | 0.032736 | 0.032736 | 0.0 | 0.58 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.01 Other | | 0.08322 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147418 ave 147418 max 147418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147418 Ave neighs/atom = 1270.84 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 : 74821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74821 -3.0548593 -3.0548593 -0.15481826 0.1176757 -0.16468743 -0.41744305 -3.0548593 0 74900 -3.0548594 -3.0548594 0.0017946943 0.0024618011 0.0010431134 0.0018791685 -3.0548594 0 75000 -3.0548594 -3.0548594 -0.00039847903 0.00053709999 -0.0005917296 -0.0011408075 -3.0548594 0 75100 -3.0548594 -3.0548594 -7.9950133e-06 -0.00047215836 2.0809177e-05 0.00042736414 -3.0548594 0 75200 -3.0548594 -3.0548594 2.5167784e-05 4.192317e-05 6.0088496e-06 2.7571333e-05 -3.0548594 0 75300 -3.0548594 -3.0548594 2.0364812e-07 4.7290714e-07 -7.5500197e-08 2.1353743e-07 -3.0548594 0 75400 -3.0548594 -3.0548594 1.3352762e-08 1.9419953e-08 4.8040181e-09 1.5834313e-08 -3.0548594 0 75500 -3.0548594 -3.0548594 -2.5901462e-10 -3.5255874e-09 3.8304685e-09 -1.081925e-09 -3.0548594 0 75574 -3.0548594 -3.0548594 1.1434714e-11 9.5247286e-11 -8.1741255e-12 -5.2769017e-11 -3.0548594 0 Loop time of 11.7912 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 = -3.05485929615 -3.0548594084 -3.0548594084 Force two-norm initial, final = 0.000661606 2.69307e-13 Force max component initial, final = 0.000571348 1.30362e-13 Final line search alpha, max atom move = 1 1.30362e-13 Iterations, force evaluations = 753 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.548 | 11.548 | 11.548 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068317 | 0.068317 | 0.068317 | 0.0 | 0.58 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.01 Other | | 0.1741 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147426 ave 147426 max 147426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147426 Ave neighs/atom = 1270.91 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 : 75574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75574 -3.0549087 -3.0549087 -0.18303603 0.13380077 -0.19440224 -0.48850661 -3.0549087 0 75600 -3.0549088 -3.0549088 -0.006028097 -0.0058646059 -0.041904557 0.029684872 -3.0549088 0 75700 -3.0549088 -3.0549088 0.00063840992 -0.0015219115 0.0041913813 -0.00075424004 -3.0549088 0 75800 -3.0549088 -3.0549088 -0.0031370267 0.0036585204 -0.01429004 0.0012204395 -3.0549088 0 75900 -3.0549088 -3.0549088 6.0125718e-05 5.8678334e-05 7.9597214e-05 4.2101605e-05 -3.0549088 0 75929 -3.0549088 -3.0549088 -2.4398052e-08 -8.6162527e-08 -3.3458742e-08 4.6427113e-08 -3.0549088 0 Loop time of 5.58843 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 = -3.05490868833 -3.05490883037 -3.05490883037 Force two-norm initial, final = 0.000771404 9.2566e-09 Force max component initial, final = 0.000668606 1.77869e-09 Final line search alpha, max atom move = 0.5 8.89346e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4724 | 5.4724 | 5.4724 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032481 | 0.032481 | 0.032481 | 0.0 | 0.58 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.00 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.01 Other | | 0.08306 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147426 ave 147426 max 147426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147426 Ave neighs/atom = 1270.91 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 : 75929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75929 -3.0549651 -3.0549651 -0.20735642 0.156919 -0.22076656 -0.5582217 -3.0549651 0 76000 -3.0549653 -3.0549653 -0.019217502 -0.019090642 -0.015632035 -0.022929829 -3.0549653 0 76100 -3.0549653 -3.0549653 0.0060642149 -0.0024515461 0.01934945 0.0012947413 -3.0549653 0 76200 -3.0549653 -3.0549653 0.001623012 0.0045850148 -0.0031697304 0.0034537516 -3.0549653 0 76285 -3.0549653 -3.0549653 1.1413381e-07 -7.6933042e-09 1.3994326e-07 2.1015147e-07 -3.0549653 0 Loop time of 5.57545 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05496510385 -3.05496528021 -3.05496528021 Force two-norm initial, final = 0.00088054 2.67317e-08 Force max component initial, final = 0.000764014 4.70867e-09 Final line search alpha, max atom move = 0.5 2.35433e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4599 | 5.4599 | 5.4599 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03252 | 0.03252 | 0.03252 | 0.0 | 0.58 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.01 Other | | 0.08253 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147426 ave 147426 max 147426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147426 Ave neighs/atom = 1270.91 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 : 76285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76285 -3.0550285 -3.0550285 -0.23687342 0.16760375 -0.25092658 -0.62729743 -3.0550285 0 76300 -3.0550287 -3.0550287 -0.03026232 -0.042714287 -0.11810725 0.070034579 -3.0550287 0 76400 -3.0550287 -3.0550287 -0.014138963 0.0077190843 -0.017897879 -0.032238096 -3.0550287 0 76500 -3.0550287 -3.0550287 0.006576422 0.0050169702 0.0078982666 0.0068140292 -3.0550287 0 76600 -3.0550287 -3.0550287 -6.6159597e-05 -0.00011781289 -6.8523642e-05 -1.2142258e-05 -3.0550287 0 76700 -3.0550287 -3.0550287 7.1668402e-06 6.6467343e-06 1.9924559e-05 -5.0707731e-06 -3.0550287 0 76739 -3.0550287 -3.0550287 -1.7732773e-06 3.9329242e-07 -7.2077507e-06 1.4946262e-06 -3.0550287 0 Loop time of 7.0988 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05502848134 -3.0550286962 -3.0550286962 Force two-norm initial, final = 0.000986754 1.12048e-08 Force max component initial, final = 0.000858544 9.8647e-09 Final line search alpha, max atom move = 1 9.8647e-09 Iterations, force evaluations = 454 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.952 | 6.952 | 6.952 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041325 | 0.041325 | 0.041325 | 0.0 | 0.58 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.01 Other | | 0.1049 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147446 ave 147446 max 147446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147446 Ave neighs/atom = 1271.09 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 : 76739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76739 -3.0550987 -3.0550987 -0.26057038 0.19207659 -0.27912315 -0.69466457 -3.0550987 0 76800 -3.055099 -3.055099 0.020158026 0.022658105 0.018898685 0.018917286 -3.055099 0 76900 -3.055099 -3.055099 -0.0034215426 0.00015898628 -0.0043592185 -0.0060643956 -3.055099 0 77000 -3.055099 -3.055099 -0.0010910362 -0.011097646 0.0037416414 0.0040828964 -3.055099 0 77095 -3.055099 -3.055099 -5.6420813e-07 8.4721739e-06 -1.0063679e-05 -1.0111885e-07 -3.055099 0 Loop time of 5.57766 on 1 procs for 356 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 = -3.05509874289 -3.05509899995 -3.05509899995 Force two-norm initial, final = 0.00109448 1.92778e-07 Force max component initial, final = 0.000950732 5.17211e-08 Final line search alpha, max atom move = 0.5 2.58606e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4625 | 5.4625 | 5.4625 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032405 | 0.032405 | 0.032405 | 0.0 | 0.58 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.01 Other | | 0.08231 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147446 ave 147446 max 147446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147446 Ave neighs/atom = 1271.09 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 : 77095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77095 -3.0551758 -3.0551758 -0.29669754 0.19880282 -0.3134218 -0.77547364 -3.0551758 0 77100 -3.055176 -3.055176 0.012247514 0.053263031 0.030300914 -0.046821403 -3.055176 0 77200 -3.0551761 -3.0551761 0.014206648 0.017265126 0.0096773574 0.015677461 -3.0551761 0 77300 -3.0551761 -3.0551761 9.9429288e-05 0.0010135719 -0.00023412482 -0.00048115924 -3.0551761 0 77400 -3.0551761 -3.0551761 -2.2668955e-06 -3.2490329e-06 -1.3889976e-06 -2.162656e-06 -3.0551761 0 77500 -3.0551761 -3.0551761 4.7084356e-07 6.3242544e-06 -2.4193688e-06 -2.4923549e-06 -3.0551761 0 77600 -3.0551761 -3.0551761 -2.0052886e-07 -2.6458403e-07 -9.9814157e-08 -2.3718839e-07 -3.0551761 0 77700 -3.0551761 -3.0551761 7.0736161e-11 -7.5477488e-10 5.2012891e-10 4.4685446e-10 -3.0551761 0 77716 -3.0551761 -3.0551761 -9.1654765e-11 6.0654634e-11 -1.5214423e-10 -1.8347469e-10 -3.0551761 0 Loop time of 9.7275 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 = -3.05517581286 -3.05517611769 -3.05517611769 Force two-norm initial, final = 0.00121555 4.49592e-13 Force max component initial, final = 0.00106131 2.51104e-13 Final line search alpha, max atom move = 1 2.51104e-13 Iterations, force evaluations = 621 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5268 | 9.5268 | 9.5268 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056583 | 0.056583 | 0.056583 | 0.0 | 0.58 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.01 Other | | 0.1432 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147406 ave 147406 max 147406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147406 Ave neighs/atom = 1270.74 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 : 77716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77716 -3.0552596 -3.0552596 -0.308648 0.23367696 -0.33860814 -0.82101282 -3.0552596 0 77800 -3.05526 -3.05526 0.0049298081 0.0015817971 0.0033768729 0.0098307545 -3.05526 0 77900 -3.05526 -3.05526 0.0029472791 0.0082125918 0.0052675676 -0.0046383221 -3.05526 0 78000 -3.05526 -3.05526 0.00011529962 6.8926476e-05 -2.2699845e-06 0.00027924238 -3.05526 0 78071 -3.05526 -3.05526 3.3309744e-09 7.9697286e-08 -1.6526154e-07 9.5557175e-08 -3.05526 0 Loop time of 5.55686 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 = -3.0552596014 -3.05525995231 -3.05525995231 Force two-norm initial, final = 0.0012991 4.50167e-09 Force max component initial, final = 0.00112362 7.87976e-10 Final line search alpha, max atom move = 0.5 3.93988e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4417 | 5.4417 | 5.4417 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032411 | 0.032411 | 0.032411 | 0.0 | 0.58 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.00 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.01 Other | | 0.08232 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147390 ave 147390 max 147390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147390 Ave neighs/atom = 1270.6 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 : 78071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78071 -3.05535 -3.05535 -0.33654503 0.24504373 -0.36391266 -0.89076616 -3.05535 0 78100 -3.0553504 -3.0553504 -0.011040882 -0.0090407188 -0.0053734544 -0.018708472 -3.0553504 0 78200 -3.0553504 -3.0553504 -0.0015880201 -0.00037589098 -0.002140258 -0.0022479115 -3.0553504 0 78300 -3.0553504 -3.0553504 0.0006688899 0.00062865801 0.0008229649 0.00055504678 -3.0553504 0 78400 -3.0553504 -3.0553504 -1.8662436e-06 -1.826109e-06 -2.18072e-06 -1.5919017e-06 -3.0553504 0 78425 -3.0553504 -3.0553504 1.7776871e-08 -1.6500826e-06 1.1564323e-06 5.4698086e-07 -3.0553504 0 Loop time of 5.53576 on 1 procs for 354 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 = -3.05534997609 -3.05535038075 -3.05535038075 Force two-norm initial, final = 0.00140386 3.00534e-09 Force max component initial, final = 0.00121906 2.25815e-09 Final line search alpha, max atom move = 0.5 1.12908e-09 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4216 | 5.4216 | 5.4216 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03206 | 0.03206 | 0.03206 | 0.0 | 0.58 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.01 Other | | 0.08162 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147382 ave 147382 max 147382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147382 Ave neighs/atom = 1270.53 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 : 78425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78425 -3.0554468 -3.0554468 -0.3639245 0.25764953 -0.3936722 -0.95575085 -3.0554468 0 78500 -3.0554473 -3.0554473 0.013330186 0.012234009 0.015651067 0.012105481 -3.0554473 0 78600 -3.0554473 -3.0554473 -0.00062955205 0.0096518962 -0.0047798677 -0.0067606846 -3.0554473 0 78700 -3.0554473 -3.0554473 -2.3064476e-05 -5.1285393e-05 -1.2259478e-06 -1.6682087e-05 -3.0554473 0 78754 -3.0554473 -3.0554473 2.5137441e-05 2.1149242e-05 3.1310434e-05 2.2952647e-05 -3.0554473 0 Loop time of 5.17155 on 1 procs for 329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05544682378 -3.05544728403 -3.05544728403 Force two-norm initial, final = 0.00150549 6.06169e-08 Force max component initial, final = 0.00130796 4.28482e-08 Final line search alpha, max atom move = 1 4.28482e-08 Iterations, force evaluations = 329 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0649 | 5.0649 | 5.0649 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030015 | 0.030015 | 0.030015 | 0.0 | 0.58 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.01 Other | | 0.07623 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147382 ave 147382 max 147382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147382 Ave neighs/atom = 1270.53 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 : 78754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78754 -3.05555 -3.05555 -0.38336249 0.28462962 -0.42030791 -1.0144092 -3.05555 0 78800 -3.0555505 -3.0555505 -0.040097183 -0.063035498 -0.013663472 -0.043592579 -3.0555505 0 78900 -3.0555505 -3.0555505 -0.0033748657 -0.0056501379 0.0048508443 -0.0093253035 -3.0555505 0 79000 -3.0555505 -3.0555505 0.00066921967 0.00087810149 0.00034671107 0.00078284646 -3.0555505 0 79100 -3.0555505 -3.0555505 -4.5522232e-06 -1.9205251e-05 1.5329577e-05 -9.7809951e-06 -3.0555505 0 79109 -3.0555505 -3.0555505 -1.9439455e-09 -1.2038346e-07 8.4778064e-08 2.9773558e-08 -3.0555505 0 Loop time of 5.57221 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 = -3.05554999286 -3.05555050999 -3.05555050999 Force two-norm initial, final = 0.00160261 3.85873e-09 Force max component initial, final = 0.00138821 9.71244e-10 Final line search alpha, max atom move = 0.5 4.85622e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4569 | 5.4569 | 5.4569 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032412 | 0.032412 | 0.032412 | 0.0 | 0.58 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.00 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.01 Other | | 0.08235 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147390 ave 147390 max 147390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147390 Ave neighs/atom = 1270.6 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 : 79109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79109 -3.0556593 -3.0556593 -0.39763315 0.3150682 -0.44673006 -1.0612376 -3.0556593 0 79200 -3.0556599 -3.0556599 0.0025291847 -0.00024262991 0.0039984874 0.0038316966 -3.0556599 0 79300 -3.0556599 -3.0556599 0.0020005751 0.0058752821 -0.001134033 0.0012604761 -3.0556599 0 79400 -3.0556599 -3.0556599 0.00075007797 0.0027104083 0.0012217975 -0.0016819719 -3.0556599 0 79500 -3.0556599 -3.0556599 0.00066183405 0.00035625363 0.00014919879 0.0014800497 -3.0556599 0 79600 -3.0556599 -3.0556599 0.00010380472 4.051959e-06 0.00011862772 0.00018873446 -3.0556599 0 79700 -3.0556599 -3.0556599 6.7848214e-06 3.3258903e-06 7.7310598e-06 9.2975143e-06 -3.0556599 0 79792 -3.0556599 -3.0556599 7.5541306e-06 1.6387395e-05 7.0302623e-06 -7.5526521e-07 -3.0556599 0 Loop time of 10.7071 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 = -3.05565932997 -3.0556599041 -3.0556599041 Force two-norm initial, final = 0.00168683 2.46582e-08 Force max component initial, final = 0.00145226 2.24247e-08 Final line search alpha, max atom move = 1 2.24247e-08 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.486 | 10.486 | 10.486 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062378 | 0.062378 | 0.062378 | 0.0 | 0.58 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 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: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147390 ave 147390 max 147390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147390 Ave neighs/atom = 1270.6 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 : 79792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79792 -3.0557747 -3.0557747 -0.42214799 0.3272083 -0.47532689 -1.1183254 -3.0557747 0 79800 -3.0557752 -3.0557752 -0.076394665 -0.48187408 0.31191171 -0.059221623 -3.0557752 0 79900 -3.0557753 -3.0557753 0.0011330662 0.0084548375 -0.012278019 0.0072223796 -3.0557753 0 80000 -3.0557753 -3.0557753 0.0025053745 0.0061190436 -0.0014115525 0.0028086325 -3.0557753 0 80100 -3.0557753 -3.0557753 0.00015453516 0.00015882673 0.00017822028 0.00012655849 -3.0557753 0 80147 -3.0557753 -3.0557753 -5.4145801e-08 -9.5936578e-07 8.6565999e-07 -6.8731611e-08 -3.0557753 0 Loop time of 5.57454 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 = -3.05577467693 -3.05577531082 -3.05577531082 Force two-norm initial, final = 0.00177789 3.65111e-08 Force max component initial, final = 0.00153034 1.01017e-08 Final line search alpha, max atom move = 0.5 5.05085e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4595 | 5.4595 | 5.4595 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032426 | 0.032426 | 0.032426 | 0.0 | 0.58 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.01 Other | | 0.08212 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147390 ave 147390 max 147390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147390 Ave neighs/atom = 1270.6 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 : 80147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80147 -3.0558958 -3.0558958 -0.45042772 0.34380242 -0.50694847 -1.1881371 -3.0558958 0 80200 -3.0558965 -3.0558965 0.061437898 0.12284402 0.022816789 0.038652886 -3.0558965 0 80300 -3.0558965 -3.0558965 0.0037322106 0.0019614129 0.0072736606 0.0019615584 -3.0558965 0 80400 -3.0558965 -3.0558965 0.005948623 0.0033916856 0.011247427 0.0032067565 -3.0558965 0 80500 -3.0558965 -3.0558965 -6.2178588e-05 0.0025987346 0.00042701446 -0.0032122848 -3.0558965 0 80600 -3.0558965 -3.0558965 -5.028339e-06 -0.00042869726 -6.4064493e-05 0.00047767674 -3.0558965 0 80700 -3.0558965 -3.0558965 0.00013926732 8.7036896e-05 0.00026602967 6.4735388e-05 -3.0558965 0 80800 -3.0558965 -3.0558965 4.3743133e-05 0.00019455641 -9.0835346e-06 -5.4243481e-05 -3.0558965 0 80853 -3.0558965 -3.0558965 -2.9769362e-08 2.1219765e-07 -4.8272458e-08 -2.5323328e-07 -3.0558965 0 Loop time of 11.0923 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 = -3.05589582592 -3.05589652777 -3.05589652777 Force two-norm initial, final = 0.00188685 2.1895e-08 Force max component initial, final = 0.00162583 4.42912e-09 Final line search alpha, max atom move = 0.5 2.21456e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064624 | 0.064624 | 0.064624 | 0.0 | 0.58 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.01 Other | | 0.1641 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147358 ave 147358 max 147358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147358 Ave neighs/atom = 1270.33 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 : 80853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80853 -3.0560226 -3.0560226 -0.47238841 0.36056279 -0.53425618 -1.2434718 -3.0560226 0 80900 -3.0560233 -3.0560233 0.12329294 0.074929551 0.069747914 0.22520136 -3.0560233 0 81000 -3.0560233 -3.0560233 0.0010255972 0.0019404067 0.0019659193 -0.0008295342 -3.0560233 0 81100 -3.0560233 -3.0560233 -0.0055497274 -0.0025547007 -0.0021480411 -0.01194644 -3.0560233 0 81200 -3.0560233 -3.0560233 -5.2322164e-05 -0.00010644781 -0.00010640579 5.588711e-05 -3.0560233 0 81212 -3.0560233 -3.0560233 6.3653473e-05 0.00011074065 9.4012783e-05 -1.3793018e-05 -3.0560233 0 Loop time of 5.62165 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 = -3.05602258543 -3.05602334741 -3.05602334741 Force two-norm initial, final = 0.00197643 2.22929e-07 Force max component initial, final = 0.00170151 1.51526e-07 Final line search alpha, max atom move = 0.5 7.5763e-08 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5054 | 5.5054 | 5.5054 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032637 | 0.032637 | 0.032637 | 0.0 | 0.58 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.01 Other | | 0.08307 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147378 ave 147378 max 147378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147378 Ave neighs/atom = 1270.5 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 : 81212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81212 -3.0561547 -3.0561547 -0.48778938 0.38679588 -0.56049678 -1.2896673 -3.0561547 0 81300 -3.0561555 -3.0561555 0.0021513942 -0.019504596 0.026368435 -0.00040965641 -3.0561555 0 81400 -3.0561555 -3.0561555 -0.0052927316 -0.007256497 -0.0027866964 -0.0058350013 -3.0561555 0 81500 -3.0561555 -3.0561555 -2.2391006e-05 4.8744033e-05 -4.0535618e-05 -7.5381434e-05 -3.0561555 0 81568 -3.0561555 -3.0561555 9.5109568e-09 6.0003203e-09 1.5649794e-08 6.8827558e-09 -3.0561555 0 Loop time of 5.58215 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05615467785 -3.05615550043 -3.05615550043 Force two-norm initial, final = 0.00205779 7.14035e-10 Force max component initial, final = 0.00176467 1.75307e-10 Final line search alpha, max atom move = 0.5 8.76535e-11 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4668 | 5.4668 | 5.4668 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032424 | 0.032424 | 0.032424 | 0.0 | 0.58 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.01 Other | | 0.08242 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147362 ave 147362 max 147362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147362 Ave neighs/atom = 1270.36 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 : 81568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81568 -3.0562918 -3.0562918 -0.49860964 0.4114646 -0.57955629 -1.3277372 -3.0562918 0 81600 -3.0562927 -3.0562927 -0.027656298 -0.053548881 -0.043136389 0.013716375 -3.0562927 0 81700 -3.0562927 -3.0562927 -0.00049968026 -0.0013322416 -0.00067897319 0.00051217398 -3.0562927 0 81800 -3.0562927 -3.0562927 0.0010293022 0.00066973397 0.0008313205 0.0015868522 -3.0562927 0 81900 -3.0562927 -3.0562927 -1.2046787e-05 4.9288429e-05 -6.6658643e-06 -7.8762927e-05 -3.0562927 0 81924 -3.0562927 -3.0562927 5.0330698e-08 -9.6123792e-07 8.7227438e-07 2.3995564e-07 -3.0562927 0 Loop time of 5.57328 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05629183856 -3.0562927201 -3.0562927201 Force two-norm initial, final = 0.00212525 2.34111e-08 Force max component initial, final = 0.00181671 5.64863e-09 Final line search alpha, max atom move = 0.5 2.82432e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4582 | 5.4582 | 5.4582 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032446 | 0.032446 | 0.032446 | 0.0 | 0.58 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.01 Other | | 0.08215 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147498 ave 147498 max 147498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147498 Ave neighs/atom = 1271.53 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 : 81924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81924 -3.0564338 -3.0564338 -0.52652562 0.43267892 -0.61571884 -1.3965369 -3.0564338 0 82000 -3.0564347 -3.0564347 0.033311108 0.015793711 0.039626174 0.04451344 -3.0564347 0 82100 -3.0564347 -3.0564347 0.006130601 0.011031591 0.0098345275 -0.0024743154 -3.0564347 0 82200 -3.0564347 -3.0564347 -1.8974728e-05 7.6895598e-05 6.4767225e-06 -0.0001402965 -3.0564347 0 82279 -3.0564347 -3.0564347 8.8861911e-11 2.2956766e-08 -5.5628377e-08 3.2938196e-08 -3.0564347 0 Loop time of 5.57452 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 = -3.05643378902 -3.05643473597 -3.05643473597 Force two-norm initial, final = 0.00223604 2.39216e-09 Force max component initial, final = 0.00191079 5.30306e-10 Final line search alpha, max atom move = 0.5 2.65153e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4594 | 5.4594 | 5.4594 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032562 | 0.032562 | 0.032562 | 0.0 | 0.58 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.01 Other | | 0.08211 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147530 ave 147530 max 147530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147530 Ave neighs/atom = 1271.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82279 -3.0565802 -3.0565802 -0.54039978 0.44617445 -0.64349205 -1.4238817 -3.0565802 0 82300 -3.0565812 -3.0565812 -0.022886444 -0.043743471 0.018428497 -0.043344359 -3.0565812 0 82400 -3.0565812 -3.0565812 -0.0051103907 0.00060628925 -0.0066563945 -0.009281067 -3.0565812 0 82500 -3.0565812 -3.0565812 0.0058992653 0.0086804116 0.0030303975 0.0059869869 -3.0565812 0 82600 -3.0565812 -3.0565812 -9.8890461e-05 4.2195481e-05 -0.00023515141 -0.00010371546 -3.0565812 0 82634 -3.0565812 -3.0565812 -1.4411078e-08 1.9019589e-07 -3.8413804e-08 -1.9501532e-07 -3.0565812 0 Loop time of 5.58822 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 = -3.05658021308 -3.05658121383 -3.05658121383 Force two-norm initial, final = 0.00229112 2.69167e-08 Force max component initial, final = 0.00194814 6.03614e-09 Final line search alpha, max atom move = 0.5 3.01807e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4728 | 5.4728 | 5.4728 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032397 | 0.032397 | 0.032397 | 0.0 | 0.58 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.01 Other | | 0.08253 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147538 ave 147538 max 147538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147538 Ave neighs/atom = 1271.88 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 : 82634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82634 -3.0567307 -3.0567307 -0.55290066 0.46843562 -0.66967679 -1.4574608 -3.0567307 0 82700 -3.0567318 -3.0567318 0.11513731 0.11925234 0.13649272 0.089666883 -3.0567318 0 82800 -3.0567318 -3.0567318 -0.00095544898 0.00061844908 -0.0012186539 -0.0022661422 -3.0567318 0 82900 -3.0567318 -3.0567318 -6.7818806e-05 -0.00016504726 -0.0003863625 0.00034795334 -3.0567318 0 82994 -3.0567318 -3.0567318 1.6017329e-07 1.0013924e-05 -3.9852746e-05 3.0319342e-05 -3.0567318 0 Loop time of 5.62897 on 1 procs for 360 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 = -3.05673074436 -3.05673179672 -3.05673179672 Force two-norm initial, final = 0.00235555 7.50248e-08 Force max component initial, final = 0.00199402 5.45231e-08 Final line search alpha, max atom move = 0.5 2.72615e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5129 | 5.5129 | 5.5129 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032616 | 0.032616 | 0.032616 | 0.0 | 0.58 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.01 Other | | 0.08297 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147578 ave 147578 max 147578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147578 Ave neighs/atom = 1272.22 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 : 82994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82994 -3.056885 -3.056885 -0.56571619 0.49429371 -0.69730922 -1.4941331 -3.056885 0 83000 -3.0568857 -3.0568857 -0.021627982 -0.056184893 -0.048407187 0.039708136 -3.0568857 0 83100 -3.0568861 -3.0568861 3.7589655e-05 0.00014279185 0.0027507881 -0.002780811 -3.0568861 0 83200 -3.0568861 -3.0568861 -0.00023862305 0.00025869055 -0.00081162697 -0.00016293272 -3.0568861 0 83300 -3.0568861 -3.0568861 -1.3847136e-05 -1.0987926e-05 -3.6230025e-06 -2.6930481e-05 -3.0568861 0 83349 -3.0568861 -3.0568861 9.4438179e-11 -4.2105746e-09 -1.1886908e-08 1.6380797e-08 -3.0568861 0 Loop time of 5.58066 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 = -3.05688497754 -3.05688608036 -3.05688608036 Force two-norm initial, final = 0.00242554 2.40302e-10 Force max component initial, final = 0.00204412 5.08511e-11 Final line search alpha, max atom move = 0.5 2.54255e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4653 | 5.4653 | 5.4653 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032431 | 0.032431 | 0.032431 | 0.0 | 0.58 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.01 Other | | 0.08238 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147586 ave 147586 max 147586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147586 Ave neighs/atom = 1272.29 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 : 83349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83349 -3.0570425 -3.0570425 -0.57965926 0.51813471 -0.73152533 -1.5255872 -3.0570425 0 83400 -3.0570436 -3.0570436 0.010702909 0.005594502 0.0007451243 0.025769101 -3.0570436 0 83500 -3.0570436 -3.0570436 0.003309474 0.0034477095 0.0019821155 0.004498597 -3.0570436 0 83600 -3.0570436 -3.0570436 0.0004157672 0.0010391713 0.00010307532 0.00010505497 -3.0570436 0 83700 -3.0570436 -3.0570436 0.00035634844 0.00075317216 0.00027958428 3.6288868e-05 -3.0570436 0 Loop time of 5.51049 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05704248492 -3.05704363393 -3.05704363393 Force two-norm initial, final = 0.00249217 1.22483e-06 Force max component initial, final = 0.00208708 1.03032e-06 Final line search alpha, max atom move = 1 1.03032e-06 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3966 | 5.3966 | 5.3966 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032112 | 0.032112 | 0.032112 | 0.0 | 0.58 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.01 Other | | 0.08128 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147578 ave 147578 max 147578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147578 Ave neighs/atom = 1272.22 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 : 83700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83700 -3.0572028 -3.0572028 -0.58601735 0.5397717 -0.7495803 -1.5482434 -3.0572028 0 83800 -3.057204 -3.057204 0.00038139475 3.0274935e-05 0.00019581928 0.00091809003 -3.057204 0 83900 -3.057204 -3.057204 -0.00011371472 -4.9864362e-05 -0.00010725958 -0.00018402022 -3.057204 0 84000 -3.057204 -3.057204 4.7510876e-05 6.5842909e-05 4.7234303e-05 2.9455415e-05 -3.057204 0 84056 -3.057204 -3.057204 5.6465388e-08 -1.7979661e-08 1.667248e-07 2.0651026e-08 -3.057204 0 Loop time of 5.58357 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05720280203 -3.05720398868 -3.05720398868 Force two-norm initial, final = 0.00253878 5.83043e-09 Force max component initial, final = 0.00211801 1.24037e-09 Final line search alpha, max atom move = 0.5 6.20183e-10 Iterations, force evaluations = 356 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4687 | 5.4687 | 5.4687 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032367 | 0.032367 | 0.032367 | 0.0 | 0.58 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.01 Other | | 0.08204 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147586 ave 147586 max 147586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147586 Ave neighs/atom = 1272.29 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 : 84056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84056 -3.0573654 -3.0573654 -0.59392575 0.56174227 -0.77547607 -1.5680434 -3.0573654 0 84100 -3.0573666 -3.0573666 -0.0024515347 0.061755068 -0.031792691 -0.037316981 -3.0573666 0 84200 -3.0573666 -3.0573666 0.0048761147 0.0025654974 0.0061074532 0.0059553936 -3.0573666 0 84300 -3.0573666 -3.0573666 -0.00088073393 -0.0010732905 -0.0017092813 0.00014036992 -3.0573666 0 84400 -3.0573666 -3.0573666 -6.0589191e-05 -0.00041992952 -0.00064613007 0.00088429202 -3.0573666 0 84419 -3.0573666 -3.0573666 -4.2246811e-06 -3.9103039e-06 -6.4675149e-06 -2.2962245e-06 -3.0573666 0 Loop time of 5.67469 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05736540967 -3.05736662905 -3.05736662905 Force two-norm initial, final = 0.00258636 7.53023e-08 Force max component initial, final = 0.00214502 1.60819e-08 Final line search alpha, max atom move = 0.5 8.04097e-09 Iterations, force evaluations = 363 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5576 | 5.5576 | 5.5576 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032984 | 0.032984 | 0.032984 | 0.0 | 0.58 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.00 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.01 Other | | 0.08359 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147586 ave 147586 max 147586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147586 Ave neighs/atom = 1272.29 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 : 84419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84419 -3.0575298 -3.0575298 -0.59670576 0.59008097 -0.80051648 -1.5796818 -3.0575298 0 84500 -3.057531 -3.057531 0.058205465 0.14306457 -0.058462815 0.090014639 -3.057531 0 84600 -3.057531 -3.057531 -0.0064665703 0.00042879498 -0.013095653 -0.0067328534 -3.057531 0 84700 -3.057531 -3.057531 0.00096452466 0.0015359322 0.0003243286 0.0010333132 -3.057531 0 84774 -3.057531 -3.057531 3.2595622e-07 -3.719608e-06 3.8123215e-06 8.8515512e-07 -3.057531 0 Loop time of 5.56526 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 = -3.05752976149 -3.05753100485 -3.05753100485 Force two-norm initial, final = 0.00262667 1.46722e-07 Force max component initial, final = 0.00216086 3.46408e-08 Final line search alpha, max atom move = 0.5 1.73204e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4498 | 5.4498 | 5.4498 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032457 | 0.032457 | 0.032457 | 0.0 | 0.58 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.01 Other | | 0.08252 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147578 ave 147578 max 147578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147578 Ave neighs/atom = 1272.22 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 : 84774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84774 -3.0576953 -3.0576953 -0.605509 0.60189356 -0.82578214 -1.5926384 -3.0576953 0 84800 -3.0576964 -3.0576964 0.29418089 0.16458896 0.40818354 0.30977017 -3.0576964 0 84900 -3.0576965 -3.0576965 0.0018313821 0.00021111588 0.0032649395 0.0020180909 -3.0576965 0 85000 -3.0576965 -3.0576965 5.807087e-05 0.00010214901 3.1769824e-06 6.888662e-05 -3.0576965 0 85100 -3.0576965 -3.0576965 0.00016957137 9.1478898e-05 0.00020898682 0.00020824838 -3.0576965 0 85107 -3.0576965 -3.0576965 0.00012577433 0.00020303371 3.5886739e-05 0.00013840253 -3.0576965 0 Loop time of 5.21492 on 1 procs for 333 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05769525739 -3.05769651916 -3.05769651916 Force two-norm initial, final = 0.0026616 3.40693e-07 Force max component initial, final = 0.00217851 2.77705e-07 Final line search alpha, max atom move = 1 2.77705e-07 Iterations, force evaluations = 333 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1073 | 5.1073 | 5.1073 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030274 | 0.030274 | 0.030274 | 0.0 | 0.58 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.01 Other | | 0.07684 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147546 ave 147546 max 147546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147546 Ave neighs/atom = 1271.95 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 : 85107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85107 -3.0578613 -3.0578613 -0.60726399 0.62738602 -0.85345863 -1.5957194 -3.0578613 0 85200 -3.0578625 -3.0578625 -0.01431798 -0.01711279 -0.0068526292 -0.01898852 -3.0578625 0 85300 -3.0578625 -3.0578625 0.00018052195 -0.00044782862 0.00059359901 0.00039579545 -3.0578625 0 85400 -3.0578625 -3.0578625 0.00017327737 0.00041426919 -0.00022027569 0.00032583861 -3.0578625 0 85500 -3.0578625 -3.0578625 -6.9201642e-07 2.3586396e-06 9.738454e-06 -1.4173143e-05 -3.0578625 0 85600 -3.0578625 -3.0578625 -3.4050805e-07 5.9562105e-06 1.8025094e-06 -8.780244e-06 -3.0578625 0 85606 -3.0578625 -3.0578625 -3.8934604e-07 -8.0493822e-06 -2.5928416e-06 9.4741856e-06 -3.0578625 0 Loop time of 7.79997 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05786125383 -3.05786252395 -3.05786252395 Force two-norm initial, final = 0.00269247 2.38108e-08 Force max component initial, final = 0.00218265 1.2959e-08 Final line search alpha, max atom move = 1 1.2959e-08 Iterations, force evaluations = 499 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6385 | 7.6385 | 7.6385 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045397 | 0.045397 | 0.045397 | 0.0 | 0.58 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.01 Other | | 0.1154 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147402 ave 147402 max 147402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147402 Ave neighs/atom = 1270.71 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 : 85606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85606 -3.0580271 -3.0580271 -0.60217327 0.65464423 -0.87180435 -1.5893597 -3.0580271 0 85700 -3.0580283 -3.0580283 0.014358384 0.0043247337 0.03178889 0.006961528 -3.0580283 0 85800 -3.0580283 -3.0580283 -0.0024389466 -0.00089427422 -0.003837807 -0.0025847585 -3.0580283 0 85900 -3.0580283 -3.0580283 0.00010432404 -0.00010175989 5.1220195e-05 0.0003635118 -3.0580283 0 85961 -3.0580283 -3.0580283 2.1621742e-09 -2.0984389e-08 4.7256844e-08 -1.9785932e-08 -3.0580283 0 Loop time of 5.56653 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 = -3.05802705343 -3.05802832036 -3.05802832036 Force two-norm initial, final = 0.0027082 7.40119e-09 Force max component initial, final = 0.00217387 1.23829e-09 Final line search alpha, max atom move = 0.5 6.19143e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4514 | 5.4514 | 5.4514 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03248 | 0.03248 | 0.03248 | 0.0 | 0.58 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.01 Other | | 0.08214 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 85961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85961 -3.0581919 -3.0581919 -0.60065026 0.67300541 -0.89407884 -1.5808774 -3.0581919 0 86000 -3.058193 -3.058193 -0.034312097 -0.024811514 0.20051323 -0.27863801 -3.058193 0 86100 -3.0581931 -3.0581931 -0.019716854 -0.03804988 0.011800192 -0.032900875 -3.0581931 0 86200 -3.0581932 -3.0581932 -0.001510689 -0.0012274419 -0.0015140093 -0.0017906158 -3.0581932 0 86300 -3.0581932 -3.0581932 -0.0019446063 -0.00092717489 -0.0035555841 -0.0013510598 -3.0581932 0 86316 -3.0581932 -3.0581932 -2.4734052e-05 -2.3133607e-05 -2.3736552e-05 -2.7331998e-05 -3.0581932 0 Loop time of 5.56226 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 = -3.05819190082 -3.05819315629 -3.05819315629 Force two-norm initial, final = 0.00272001 5.35448e-07 Force max component initial, final = 0.00216219 8.91355e-08 Final line search alpha, max atom move = 0.5 4.45677e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4474 | 5.4474 | 5.4474 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032162 | 0.032162 | 0.032162 | 0.0 | 0.58 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.01 Other | | 0.08224 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147322 ave 147322 max 147322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147322 Ave neighs/atom = 1270.02 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 : 86316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86316 -3.058355 -3.058355 -0.59079018 0.70198632 -0.91499778 -1.5593591 -3.058355 0 86400 -3.0583562 -3.0583562 0.020903375 0.13880512 0.022591216 -0.098686207 -3.0583562 0 86500 -3.0583562 -3.0583562 -0.00056456545 -9.3614067e-05 -0.00089282704 -0.00070725526 -3.0583562 0 86600 -3.0583562 -3.0583562 -0.00022653345 6.3306839e-05 -0.00095583761 0.00021293041 -3.0583562 0 86671 -3.0583562 -3.0583562 -4.0356334e-09 1.1364487e-07 -2.0859502e-07 8.2843247e-08 -3.0583562 0 Loop time of 5.57374 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 = -3.05835499659 -3.05835622969 -3.05835622969 Force two-norm initial, final = 0.00272197 9.54563e-09 Force max component initial, final = 0.00213269 2.07716e-09 Final line search alpha, max atom move = 0.5 1.03858e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4591 | 5.4591 | 5.4591 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032375 | 0.032375 | 0.032375 | 0.0 | 0.58 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.01 Other | | 0.08176 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147330 ave 147330 max 147330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147330 Ave neighs/atom = 1270.09 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 : 86671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86671 -3.0585155 -3.0585155 -0.58058077 0.72579721 -0.93496123 -1.5325783 -3.0585155 0 86700 -3.0585166 -3.0585166 -0.0070464322 -0.078683729 -0.28586277 0.3434072 -3.0585166 0 86800 -3.0585167 -3.0585167 0.0024397891 0.0032128032 0.0016181213 0.0024884427 -3.0585167 0 86900 -3.0585167 -3.0585167 0.00017639347 0.00015068558 0.00055063966 -0.00017214482 -3.0585167 0 87000 -3.0585167 -3.0585167 -0.0001199081 1.1051035e-05 -0.00014788739 -0.00022288795 -3.0585167 0 87026 -3.0585167 -3.0585167 -2.0436428e-09 -3.9250326e-08 1.8244417e-08 1.4874981e-08 -3.0585167 0 Loop time of 5.5649 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 = -3.05851548586 -3.05851668364 -3.05851668364 Force two-norm initial, final = 0.0027157 2.82004e-09 Force max component initial, final = 0.00209599 6.97229e-10 Final line search alpha, max atom move = 0.5 3.48614e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4497 | 5.4497 | 5.4497 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032452 | 0.032452 | 0.032452 | 0.0 | 0.58 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.01 Other | | 0.08221 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147354 ave 147354 max 147354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147354 Ave neighs/atom = 1270.29 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 : 87026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87026 -3.0586725 -3.0586725 -0.56810134 0.74740002 -0.95372295 -1.4979811 -3.0586725 0 87100 -3.0586736 -3.0586736 0.13597089 0.1075124 0.13005789 0.17034237 -3.0586736 0 87200 -3.0586736 -3.0586736 5.3962306e-05 0.00075408095 0.00070130046 -0.0012934945 -3.0586736 0 87300 -3.0586736 -3.0586736 -0.0004743132 -0.00061097328 -0.00071488727 -9.707906e-05 -3.0586736 0 87400 -3.0586736 -3.0586736 -1.1858045e-05 -1.8517251e-05 -2.1273923e-05 4.2170397e-06 -3.0586736 0 87428 -3.0586736 -3.0586736 -1.3939819e-07 -3.3260261e-06 -4.0789682e-06 6.9867998e-06 -3.0586736 0 Loop time of 6.29105 on 1 procs for 402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05867246811 -3.05867362098 -3.05867362098 Force two-norm initial, final = 0.00269995 1.22501e-08 Force max component initial, final = 0.0020486 9.55507e-09 Final line search alpha, max atom move = 1 9.55507e-09 Iterations, force evaluations = 402 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1609 | 6.1609 | 6.1609 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036551 | 0.036551 | 0.036551 | 0.0 | 0.58 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.01 Other | | 0.09306 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147362 ave 147362 max 147362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147362 Ave neighs/atom = 1270.36 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 : 87428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87428 -3.058825 -3.058825 -0.55040743 0.77400683 -0.97189961 -1.4533295 -3.058825 0 87500 -3.0588261 -3.0588261 0.0003042216 -1.4049152e-06 -0.003381141 0.0042952108 -3.0588261 0 87600 -3.0588261 -3.0588261 -0.00020910559 -0.0020657319 4.7646604e-05 0.0013907685 -3.0588261 0 87700 -3.0588261 -3.0588261 -6.9489031e-06 -1.8391974e-05 -8.2445899e-06 5.789855e-06 -3.0588261 0 87795 -3.0588261 -3.0588261 -9.8947775e-09 2.561949e-08 -5.6386586e-08 1.0827635e-09 -3.0588261 0 Loop time of 5.73086 on 1 procs for 367 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 = -3.05882498991 -3.05882608724 -3.05882608724 Force two-norm initial, final = 0.00267694 1.21935e-10 Force max component initial, final = 0.00198747 7.71101e-11 Final line search alpha, max atom move = 0.5 3.85551e-11 Iterations, force evaluations = 367 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6122 | 5.6122 | 5.6122 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033415 | 0.033415 | 0.033415 | 0.0 | 0.58 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.01 Other | | 0.08482 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147362 ave 147362 max 147362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147362 Ave neighs/atom = 1270.36 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 : 87795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87795 -3.0589721 -3.0589721 -0.5182054 0.80341269 -0.98662643 -1.3714025 -3.0589721 0 87800 -3.0589728 -3.0589728 -0.012100896 0.054200092 0.12217752 -0.2126803 -3.0589728 0 87900 -3.0589731 -3.0589731 -0.013449938 -0.0078001211 -0.0026194603 -0.029930232 -3.0589731 0 88000 -3.0589731 -3.0589731 0.0023654127 0.0019162792 0.0016912188 0.0034887401 -3.0589731 0 88100 -3.0589731 -3.0589731 -0.0018417877 -0.0017832584 -0.0021041401 -0.0016379644 -3.0589731 0 88200 -3.0589731 -3.0589731 0.00085317777 0.00086004905 0.0010540627 0.00064542152 -3.0589731 0 88300 -3.0589731 -3.0589731 1.828702e-05 2.7404494e-05 3.1918119e-05 -4.4615529e-06 -3.0589731 0 88392 -3.0589731 -3.0589731 -3.6846312e-08 -1.0190344e-07 -5.966365e-08 5.1028154e-08 -3.0589731 0 Loop time of 9.36923 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 = -3.0589720568 -3.05897308668 -3.05897308668 Force two-norm initial, final = 0.00261764 1.85145e-10 Force max component initial, final = 0.00187538 1.39342e-10 Final line search alpha, max atom move = 1 1.39342e-10 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1754 | 9.1754 | 9.1754 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05441 | 0.05441 | 0.05441 | 0.0 | 0.58 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.01 Other | | 0.1386 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147322 ave 147322 max 147322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147322 Ave neighs/atom = 1270.02 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 : 88392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88392 -3.0591126 -3.0591126 -0.49604032 0.82462162 -1.0011257 -1.3116169 -3.0591126 0 88400 -3.0591134 -3.0591134 0.18134307 0.58580513 -0.084255601 0.0424797 -3.0591134 0 88500 -3.0591136 -3.0591136 -0.0047426175 -0.0057185545 -0.0063477496 -0.0021615484 -3.0591136 0 88600 -3.0591136 -3.0591136 0.0013614508 0.0013446408 0.0016920822 0.0010476293 -3.0591136 0 88700 -3.0591136 -3.0591136 -7.6948414e-05 -0.00015039901 -0.00015047589 7.0029657e-05 -3.0591136 0 88747 -3.0591136 -3.0591136 -3.4871042e-09 -1.8696275e-08 1.928815e-08 -1.1053188e-08 -3.0591136 0 Loop time of 5.51891 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 = -3.05911262443 -3.05911357713 -3.05911357713 Force two-norm initial, final = 0.00257808 4.43877e-09 Force max component initial, final = 0.00179357 7.71064e-10 Final line search alpha, max atom move = 0.5 3.85532e-10 Iterations, force evaluations = 355 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4047 | 5.4047 | 5.4047 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032092 | 0.032092 | 0.032092 | 0.0 | 0.58 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.00 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.01 Other | | 0.08157 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147326 ave 147326 max 147326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147326 Ave neighs/atom = 1270.05 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 : 88747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88747 -3.0592456 -3.0592456 -0.4773518 0.84541159 -1.013892 -1.263575 -3.0592456 0 88800 -3.0592465 -3.0592465 0.059457716 0.19278874 0.007202004 -0.021617599 -3.0592465 0 88900 -3.0592465 -3.0592465 -0.0002099389 -0.00084911594 0.0013698239 -0.0011505247 -3.0592465 0 89000 -3.0592465 -3.0592465 -4.9924859e-05 -0.00039797508 0.00038124001 -0.0001330395 -3.0592465 0 89100 -3.0592465 -3.0592465 1.0685366e-08 5.9883203e-06 1.7904672e-06 -7.7467314e-06 -3.0592465 0 89200 -3.0592465 -3.0592465 1.195321e-06 2.8154616e-06 1.8893743e-07 5.8156405e-07 -3.0592465 0 89300 -3.0592465 -3.0592465 6.1232279e-07 -1.0083037e-06 2.4210869e-06 4.2418517e-07 -3.0592465 0 89400 -3.0592465 -3.0592465 -1.238701e-07 -1.5201309e-07 -1.2115487e-07 -9.8442319e-08 -3.0592465 0 89416 -3.0592465 -3.0592465 1.039481e-07 2.5651511e-07 -4.1708109e-07 4.7241029e-07 -3.0592465 0 Loop time of 10.4786 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 = -3.05924559515 -3.05924647518 -3.05924647518 Force two-norm initial, final = 0.00254987 9.32688e-10 Force max component initial, final = 0.00172782 6.45983e-10 Final line search alpha, max atom move = 1 6.45983e-10 Iterations, force evaluations = 669 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.262 | 10.262 | 10.262 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06096 | 0.06096 | 0.06096 | 0.0 | 0.58 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.01 Other | | 0.1548 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147342 ave 147342 max 147342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147342 Ave neighs/atom = 1270.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89416 -3.0593699 -3.0593699 -0.44654156 0.86543175 -1.0246384 -1.1804181 -3.0593699 0 89500 -3.0593707 -3.0593707 0.022048805 0.034999466 0.0086490984 0.022497851 -3.0593707 0 89600 -3.0593707 -3.0593707 0.0020971606 0.0046573999 -0.0026392392 0.0042733212 -3.0593707 0 89700 -3.0593707 -3.0593707 -0.00075365479 -0.00177969 -6.4881125e-05 -0.00041639326 -3.0593707 0 89799 -3.0593707 -3.0593707 2.8999263e-05 4.7653887e-07 7.2056392e-05 1.446486e-05 -3.0593707 0 Loop time of 5.9949 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 = -3.0593698762 -3.05937066461 -3.05937066461 Force two-norm initial, final = 0.00248972 1.78716e-07 Force max component initial, final = 0.00161407 9.85286e-08 Final line search alpha, max atom move = 0.5 4.92643e-08 Iterations, force evaluations = 383 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8707 | 5.8707 | 5.8707 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034915 | 0.034915 | 0.034915 | 0.0 | 0.58 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.01 Other | | 0.08873 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147358 ave 147358 max 147358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147358 Ave neighs/atom = 1270.33 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 : 89799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89799 -3.0594843 -3.0594843 -0.41258953 0.89137193 -1.0361988 -1.0929417 -3.0594843 0 89800 -3.0594844 -3.0594844 0.35862682 0.55168154 0.15254329 0.37165563 -3.0594844 0 89900 -3.059485 -3.059485 -0.00795156 -0.019987464 -0.025254622 0.021387406 -3.059485 0 90000 -3.059485 -3.059485 -5.9074807e-05 0.0022190846 -0.00016629338 -0.0022300156 -3.059485 0 90100 -3.059485 -3.059485 0.00068734774 0.00068627788 -0.00030956274 0.0016853281 -3.059485 0 90200 -3.059485 -3.059485 6.83959e-06 2.8930093e-06 2.2347218e-06 1.5391039e-05 -3.059485 0 90300 -3.059485 -3.059485 3.6863017e-06 2.5732787e-06 2.345417e-06 6.1402094e-06 -3.059485 0 90400 -3.059485 -3.059485 2.5226792e-06 2.0208087e-06 1.8034045e-06 3.7438243e-06 -3.059485 0 90500 -3.059485 -3.059485 1.733137e-06 1.0864164e-06 1.6883085e-06 2.4246861e-06 -3.059485 0 90521 -3.059485 -3.059485 -8.7114003e-08 -8.2180564e-09 -2.5049932e-07 -2.6246348e-09 -3.059485 0 Loop time of 11.3129 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 = -3.05948431029 -3.05948500796 -3.05948500796 Force two-norm initial, final = 0.00243463 5.37417e-10 Force max component initial, final = 0.00149442 3.42521e-10 Final line search alpha, max atom move = 0.5 1.7126e-10 Iterations, force evaluations = 722 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.079 | 11.079 | 11.079 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065779 | 0.065779 | 0.065779 | 0.0 | 0.58 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.01 Other | | 0.1671 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147214 ave 147214 max 147214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147214 Ave neighs/atom = 1269.09 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 : 90521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90521 -3.0595878 -3.0595878 -0.37463982 0.90755294 -1.0477271 -0.98374525 -3.0595878 0 90600 -3.0595884 -3.0595884 0.025603565 0.082311245 -0.0045019153 -0.00099863398 -3.0595884 0 90700 -3.0595884 -3.0595884 0.0061253861 0.03116443 -0.013266866 0.00047859434 -3.0595884 0 90800 -3.0595884 -3.0595884 -0.0014481255 -0.002378357 -0.0042721828 0.0023061633 -3.0595884 0 90900 -3.0595884 -3.0595884 -0.00027736738 -0.00026570068 2.249723e-05 -0.00058889868 -3.0595884 0 91000 -3.0595884 -3.0595884 1.4396203e-05 1.6661587e-05 -0.00018625136 0.00021277839 -3.0595884 0 91100 -3.0595884 -3.0595884 1.2284144e-07 1.1971746e-06 -1.0293399e-07 -7.257163e-07 -3.0595884 0 91200 -3.0595884 -3.0595884 -4.7187379e-08 -2.3776749e-08 -7.2546385e-08 -4.5239003e-08 -3.0595884 0 91231 -3.0595884 -3.0595884 -8.1382475e-09 -1.4438113e-08 4.782454e-08 -5.7801169e-08 -3.0595884 0 Loop time of 11.1312 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 = -3.05958775367 -3.05958836185 -3.05958836185 Force two-norm initial, final = 0.00236085 1.0545e-10 Force max component initial, final = 0.00143256 7.90323e-11 Final line search alpha, max atom move = 1 7.90323e-11 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.9 | 10.9 | 10.9 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064944 | 0.064944 | 0.064944 | 0.0 | 0.58 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 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: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147198 ave 147198 max 147198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147198 Ave neighs/atom = 1268.95 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 : 91231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91231 -3.059679 -3.059679 -0.32705287 0.92499229 -1.044675 -0.86147593 -3.059679 0 91300 -3.0596795 -3.0596795 -0.054749072 -0.10783685 -0.072651309 0.016240946 -3.0596795 0 91400 -3.0596795 -3.0596795 0.017316536 0.033507101 0.021343738 -0.0029012307 -3.0596795 0 91500 -3.0596795 -3.0596795 -0.0067907672 -0.014351723 -0.0055881924 -0.00043238586 -3.0596795 0 91585 -3.0596795 -3.0596795 -1.3106199e-05 -0.00011827315 0.00023829989 -0.00015934533 -3.0596795 0 Loop time of 5.556 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 = -3.0596790242 -3.05967954262 -3.05967954262 Force two-norm initial, final = 0.00227404 4.59768e-07 Force max component initial, final = 0.00142836 3.25828e-07 Final line search alpha, max atom move = 0.5 1.62914e-07 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4413 | 5.4413 | 5.4413 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03235 | 0.03235 | 0.03235 | 0.0 | 0.58 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.00 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.01 Other | | 0.08185 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147198 ave 147198 max 147198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147198 Ave neighs/atom = 1268.95 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 : 91585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91585 -3.059757 -3.059757 -0.27356338 0.95662383 -1.0453119 -0.73200205 -3.059757 0 91600 -3.0597573 -3.0597573 -0.037955138 -0.034620565 -0.035133114 -0.044111736 -3.0597573 0 91700 -3.0597574 -3.0597574 -0.001506865 9.0299913e-05 0.00050850665 -0.0051194015 -3.0597574 0 91800 -3.0597574 -3.0597574 0.00021485406 0.00018778142 0.00014224791 0.00031453286 -3.0597574 0 91900 -3.0597574 -3.0597574 -3.7684824e-05 -4.0502545e-05 -4.0252686e-05 -3.2299242e-05 -3.0597574 0 91938 -3.0597574 -3.0597574 1.7617732e-06 4.8546419e-06 3.1943655e-06 -2.7636878e-06 -3.0597574 0 Loop time of 5.53882 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05975695668 -3.05975739336 -3.05975739336 Force two-norm initial, final = 0.00220751 1.02914e-08 Force max component initial, final = 0.0014292 6.63711e-09 Final line search alpha, max atom move = 0.5 3.31856e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4239 | 5.4239 | 5.4239 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032294 | 0.032294 | 0.032294 | 0.0 | 0.58 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.01 Other | | 0.0821 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147190 ave 147190 max 147190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147190 Ave neighs/atom = 1268.88 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 : 91938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91938 -3.0598204 -3.0598204 -0.22700988 0.9659902 -1.0459377 -0.60108212 -3.0598204 0 92000 -3.0598208 -3.0598208 0.010930844 0.02143666 -0.0021513639 0.013507237 -3.0598208 0 92100 -3.0598208 -3.0598208 0.013251062 0.028957184 0.0072661358 0.0035298651 -3.0598208 0 92200 -3.0598208 -3.0598208 1.1619052e-05 1.2873093e-05 2.2052008e-05 -6.7946419e-08 -3.0598208 0 92248 -3.0598208 -3.0598208 2.9035478e-06 9.7335453e-06 -8.186338e-06 7.1634359e-06 -3.0598208 0 Loop time of 4.84604 on 1 procs for 310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05982041539 -3.05982078067 -3.05982078067 Force two-norm initial, final = 0.00213545 2.04148e-08 Force max component initial, final = 0.00143004 1.33072e-08 Final line search alpha, max atom move = 1 1.33072e-08 Iterations, force evaluations = 310 617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7461 | 4.7461 | 4.7461 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028141 | 0.028141 | 0.028141 | 0.0 | 0.58 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Other | | 0.07137 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147206 ave 147206 max 147206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147206 Ave neighs/atom = 1269.02 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 : 92248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92248 -3.0598683 -3.0598683 -0.17103969 0.98265818 -1.0430435 -0.45273376 -3.0598683 0 92300 -3.0598686 -3.0598686 -0.023287872 -0.052280675 -0.036472767 0.018889828 -3.0598686 0 92400 -3.0598686 -3.0598686 -0.002564316 -0.0024267258 -0.0056819042 0.00041568192 -3.0598686 0 92500 -3.0598686 -3.0598686 -8.474887e-05 -0.00049135721 -6.6748208e-05 0.00030385881 -3.0598686 0 92600 -3.0598686 -3.0598686 -3.0086786e-05 -3.5897066e-05 -9.125764e-05 3.6894348e-05 -3.0598686 0 92626 -3.0598686 -3.0598686 4.0339982e-07 1.8736896e-05 -3.1147576e-05 1.362088e-05 -3.0598686 0 Loop time of 5.87361 on 1 procs for 378 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05986827596 -3.05986858455 -3.05986858455 Force two-norm initial, final = 0.00207346 8.76456e-08 Force max component initial, final = 0.00142606 4.25867e-08 Final line search alpha, max atom move = 0.5 2.12934e-08 Iterations, force evaluations = 378 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7523 | 5.7523 | 5.7523 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034183 | 0.034183 | 0.034183 | 0.0 | 0.58 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.01 Other | | 0.08664 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 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 : 92626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92626 -3.0598995 -3.0598995 -0.10947696 0.99975337 -1.035271 -0.29291324 -3.0598995 0 92700 -3.0598997 -3.0598997 -0.0079007487 -0.019077095 -0.022781201 0.01815605 -3.0598997 0 92800 -3.0598997 -3.0598997 -0.0039991311 -0.01198767 -0.0068785064 0.0068687826 -3.0598997 0 92900 -3.0598997 -3.0598997 -0.00010246273 -0.0001177674 -0.00013675803 -5.2862764e-05 -3.0598997 0 92982 -3.0598997 -3.0598997 6.4524266e-07 3.0860976e-06 -2.4943564e-07 -9.0093394e-07 -3.0598997 0 Loop time of 5.57719 on 1 procs for 356 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 = -3.05989947635 -3.05989974768 -3.05989974768 Force two-norm initial, final = 0.00202427 3.81069e-08 Force max component initial, final = 0.00141542 8.37669e-09 Final line search alpha, max atom move = 0.5 4.18835e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4618 | 5.4618 | 5.4618 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032476 | 0.032476 | 0.032476 | 0.0 | 0.58 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.01 Other | | 0.08239 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147242 ave 147242 max 147242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147242 Ave neighs/atom = 1269.33 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 : 92982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92982 -3.059913 -3.059913 -0.049840045 1.0078261 -1.0297458 -0.12760039 -3.059913 0 93000 -3.0599132 -3.0599132 0.12808865 0.11530276 0.10549041 0.16347279 -3.0599132 0 93100 -3.0599133 -3.0599133 0.038136162 0.051029144 0.03776755 0.025611791 -3.0599133 0 93200 -3.0599133 -3.0599133 0.022293534 0.043221416 0.02730257 -0.0036433833 -3.0599133 0 93300 -3.0599133 -3.0599133 0.0025692291 0.0085578237 0.0046467029 -0.0054968393 -3.0599133 0 93400 -3.0599133 -3.0599133 -2.8507959e-05 -2.8790626e-06 -4.2925364e-05 -3.9719451e-05 -3.0599133 0 93500 -3.0599133 -3.0599133 -1.7435483e-05 -9.4612065e-06 -1.3917096e-05 -2.8928145e-05 -3.0599133 0 93600 -3.0599133 -3.0599133 2.2687879e-06 4.5399111e-06 -4.2863992e-07 2.6950926e-06 -3.0599133 0 93700 -3.0599133 -3.0599133 1.3786099e-08 3.3110606e-08 4.4475358e-08 -3.6227666e-08 -3.0599133 0 93800 -3.0599133 -3.0599133 -2.1018684e-08 -1.8811969e-08 -2.3063407e-08 -2.1180676e-08 -3.0599133 0 93900 -3.0599133 -3.0599133 1.1277244e-09 1.034811e-09 1.2558513e-09 1.0925109e-09 -3.0599133 0 93988 -3.0599133 -3.0599133 1.3820039e-11 4.287911e-11 2.7232456e-11 -2.8651447e-11 -3.0599133 0 Loop time of 15.7822 on 1 procs for 1006 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 = -3.05991301721 -3.05991327448 -3.05991327448 Force two-norm initial, final = 0.00199307 1.09621e-13 Force max component initial, final = 0.00140786 5.86211e-14 Final line search alpha, max atom move = 1 5.86211e-14 Iterations, force evaluations = 1006 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.454 | 15.454 | 15.454 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092778 | 0.092778 | 0.092778 | 0.0 | 0.59 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.01 Other | | 0.2344 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147234 ave 147234 max 147234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147234 Ave neighs/atom = 1269.26 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 : 93988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93988 -3.059908 -3.059908 0.016771716 1.0198505 -1.0212876 0.051752228 -3.059908 0 94000 -3.0599082 -3.0599082 -0.0042929074 0.016767473 -0.01872344 -0.010922755 -3.0599082 0 94100 -3.0599082 -3.0599082 -0.00086584183 -0.0070167522 0.010681038 -0.0062618113 -3.0599082 0 94200 -3.0599082 -3.0599082 0.0011361785 -7.6056634e-05 -0.0017458169 0.0052304091 -3.0599082 0 94300 -3.0599082 -3.0599082 -2.7306393e-05 0.00010855381 -9.9869912e-05 -9.0603079e-05 -3.0599082 0 94342 -3.0599082 -3.0599082 -2.8793939e-05 -6.5027907e-06 -0.00014943831 6.9559283e-05 -3.0599082 0 Loop time of 5.55433 on 1 procs for 354 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 = -3.05990797049 -3.05990824118 -3.05990824118 Force two-norm initial, final = 0.0019911 2.44243e-07 Force max component initial, final = 0.00139629 2.04319e-07 Final line search alpha, max atom move = 0.5 1.0216e-07 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4389 | 5.4389 | 5.4389 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032558 | 0.032558 | 0.032558 | 0.0 | 0.59 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.01 Other | | 0.0824 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147178 ave 147178 max 147178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147178 Ave neighs/atom = 1268.78 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:24:43 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.22619 4.22619 4.22619 Created orthogonal box = (0 0 0) to (5.176 2.98837 141.519) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.90133 5.97673 7.31997 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 = 18 ghost atom cutoff = 18 binsize = 9, bins = 1 1 16 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) = 5.061 | 5.061 | 5.061 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -3.0054492 -3.0054492 195.13269 -15.669565 -15.669565 616.73719 -3.0054492 0 100 -3.0510893 -3.0510893 -2.5857074 -5.0437295 -5.7331762 3.0197836 -3.0510893 0 200 -3.051515 -3.051515 -1.9806066 2.9543339 -0.53177886 -8.364375 -3.051515 0 300 -3.0515508 -3.0515508 0.60323654 0.45238922 1.0280186 0.32930175 -3.0515508 0 400 -3.0515662 -3.0515662 -0.54620296 -0.77228839 -0.68227805 -0.18404244 -3.0515662 0 500 -3.0515667 -3.0515667 0.0036326565 0.0088330797 -0.0025867299 0.0046516196 -3.0515667 0 600 -3.0515667 -3.0515667 -0.010600087 0.026007768 -0.017611474 -0.040196553 -3.0515667 0 700 -3.0521242 -3.0521242 -14.163409 -12.088654 -23.826653 -6.5749193 -3.0521242 0 800 -3.0587422 -3.0587422 -0.44672155 19.475837 -21.512616 0.69661441 -3.0587422 0 900 -3.0612168 -3.0612168 -3.6018994 -4.7628787 -4.8447735 -1.1980459 -3.0612168 0 1000 -3.0615824 -3.0615824 -2.1528211 -1.0772358 -6.4529523 1.0717249 -3.0615824 0 1100 -3.0621482 -3.0621482 -0.57173705 -3.3560571 -1.3103719 2.9512179 -3.0621482 0 1200 -3.0623372 -3.0623372 2.4511009 0.2100598 5.7322494 1.4109935 -3.0623372 0 1300 -3.062477 -3.062477 0.22845657 -0.20001173 0.56357309 0.32180835 -3.062477 0 1400 -3.0625271 -3.0625271 -3.200387 -3.4663401 -3.2084429 -2.9263781 -3.0625271 0 1500 -3.0625843 -3.0625843 0.12246075 -0.068856016 0.18507363 0.25116464 -3.0625843 0 1600 -3.0625894 -3.0625894 0.36652203 0.77550918 -0.19233642 0.51639334 -3.0625894 0 1700 -3.0625955 -3.0625955 0.1352946 0.189246 0.16443155 0.052206253 -3.0625955 0 1800 -3.0625979 -3.0625979 -0.056398117 -0.14019408 -0.00022458359 -0.028775691 -3.0625979 0 1900 -3.0626003 -3.0626003 0.0096034683 -0.079231159 0.18557581 -0.077534243 -3.0626003 0 2000 -3.0626008 -3.0626008 0.061402196 -0.10420517 -0.04663387 0.33504563 -3.0626008 0 2100 -3.0626012 -3.0626012 -0.0071388002 -0.053187479 0.090051977 -0.058280898 -3.0626012 0 2200 -3.0626014 -3.0626014 0.03684359 -0.033169976 0.0080422606 0.13565849 -3.0626014 0 2300 -3.0626014 -3.0626014 -0.078226802 -0.1459487 -0.13586581 0.047134097 -3.0626014 0 2400 -3.0626015 -3.0626015 -0.092678337 -0.068240204 -0.066976074 -0.14281873 -3.0626015 0 2500 -3.0626015 -3.0626015 0.061229271 0.10377683 -0.011730086 0.091641069 -3.0626015 0 2600 -3.0626016 -3.0626016 -0.014125392 -0.0068310299 -0.022651447 -0.012893699 -3.0626016 0 2700 -3.0626016 -3.0626016 -0.023346682 0.026631372 -0.058838235 -0.037833184 -3.0626016 0 2800 -3.0626016 -3.0626016 -0.0020808 -0.003124315 -0.00019723182 -0.0029208532 -3.0626016 0 2900 -3.0626016 -3.0626016 -0.001746001 -0.00013442469 -0.0039486126 -0.0011549658 -3.0626016 0 3000 -3.0626016 -3.0626016 0.00092926545 0.0025960876 -0.00065069296 0.00084240175 -3.0626016 0 3100 -3.0626016 -3.0626016 0.0014337888 0.00022357572 0.0022589055 0.0018188853 -3.0626016 0 3164 -3.0626016 -3.0626016 -2.0997319e-05 4.4015918e-06 -4.0983318e-05 -2.641023e-05 -3.0626016 0 Loop time of 50.3973 on 1 procs for 3164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.00544918107 -3.06260159554 -3.06260159554 Force two-norm initial, final = 0.911137 7.23462e-07 Force max component initial, final = 0.842624 1.36397e-07 Final line search alpha, max atom move = 0.5 6.81987e-08 Iterations, force evaluations = 3164 6295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.856 | 48.856 | 48.856 | 0.0 | 96.94 Neigh | 0.48966 | 0.48966 | 0.48966 | 0.0 | 0.97 Comm | 0.31624 | 0.31624 | 0.31624 | 0.0 | 0.63 Output | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.734 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147442 ave 147442 max 147442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147442 Ave neighs/atom = 1271.05 Neighbor list builds = 232 Dangerous builds = 137 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3164 -3.0050522 -3.0050522 194.44325 40.644289 -70.137421 612.82289 -3.0050522 0 3200 -3.0491212 -3.0491212 -32.167729 -39.407704 -51.2549 -5.8405837 -3.0491212 0 3300 -3.0504701 -3.0504701 -1.6651402 -2.7152472 0.10465582 -2.3848291 -3.0504701 0 3400 -3.0505544 -3.0505544 -0.72218999 -1.8688173 -1.6232809 1.3255282 -3.0505544 0 3500 -3.0505926 -3.0505926 -0.74077238 -1.6677517 -1.7748509 1.2202854 -3.0505926 0 3600 -3.0546317 -3.0546317 -16.890756 -36.034152 -33.482265 18.844147 -3.0546317 0 3700 -3.0579452 -3.0579452 -16.999714 -14.240586 -15.269945 -21.488611 -3.0579452 0 3800 -3.0591207 -3.0591207 -3.1641773 -4.3990755 -3.6593286 -1.4341278 -3.0591207 0 3900 -3.0594972 -3.0594972 -6.786009 -10.606579 -4.2532053 -5.4982425 -3.0594972 0 4000 -3.0597297 -3.0597297 -1.9149152 -2.1346074 -1.8624037 -1.7477346 -3.0597297 0 4100 -3.059838 -3.059838 0.071524362 0.24806483 -0.55688646 0.52339471 -3.059838 0 4200 -3.059869 -3.059869 -0.71292786 2.0349118 -1.4591158 -2.7145796 -3.059869 0 4300 -3.0598874 -3.0598874 0.47428214 0.042209266 0.048120523 1.3325166 -3.0598874 0 4400 -3.0598977 -3.0598977 -0.34390469 -0.6332349 -0.05585752 -0.34262166 -3.0598977 0 4500 -3.0599014 -3.0599014 -0.16908917 -0.018122666 0.16734948 -0.65649432 -3.0599014 0 4600 -3.0599018 -3.0599018 0.03892073 -0.067605572 -0.014366153 0.19873392 -3.0599018 0 4700 -3.059902 -3.059902 0.038195193 0.10733844 0.016531363 -0.0092842243 -3.059902 0 4800 -3.059902 -3.059902 -0.0083736514 -0.028188146 -0.0064898624 0.0095570545 -3.059902 0 4900 -3.0599021 -3.0599021 0.018912668 0.017208029 0.038359221 0.0011707534 -3.0599021 0 5000 -3.0599021 -3.0599021 -0.0014703047 0.009620564 -0.016596053 0.0025645745 -3.0599021 0 5100 -3.0599021 -3.0599021 0.0075245972 0.015984237 0.0043671259 0.0022224283 -3.0599021 0 5200 -3.0599021 -3.0599021 -0.004793818 -0.0095844458 -0.0023565164 -0.0024404919 -3.0599021 0 5300 -3.0599021 -3.0599021 0.00096674316 0.0037238138 -0.0018558837 0.0010322994 -3.0599021 0 5363 -3.0599021 -3.0599021 0.00013313812 6.9604928e-06 0.00026626117 0.0001261927 -3.0599021 0 Loop time of 34.6422 on 1 procs for 2199 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.00505220412 -3.05990209373 -3.05990209373 Force two-norm initial, final = 0.910806 4.79271e-07 Force max component initial, final = 0.837381 3.64788e-07 Final line search alpha, max atom move = 0.5 1.82394e-07 Iterations, force evaluations = 2199 4376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.643 | 33.643 | 33.643 | 0.0 | 97.12 Neigh | 0.27846 | 0.27846 | 0.27846 | 0.0 | 0.80 Comm | 0.21374 | 0.21374 | 0.21374 | 0.0 | 0.62 Output | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.506 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147474 ave 147474 max 147474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147474 Ave neighs/atom = 1271.33 Neighbor list builds = 134 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 : 5363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5363 -3.0532143 -3.0532143 24.271689 -29.835339 39.151706 63.498698 -3.0532143 0 5400 -3.054625 -3.054625 -0.45039673 -0.4861675 -0.53550363 -0.32951906 -3.054625 0 5500 -3.0547102 -3.0547102 0.3422665 0.81970885 0.56014829 -0.35305765 -3.0547102 0 5600 -3.0547119 -3.0547119 0.028173249 0.09394779 0.067179736 -0.076607779 -3.0547119 0 5700 -3.0547121 -3.0547121 0.025525713 0.12537234 0.12984557 -0.17864077 -3.0547121 0 5800 -3.0547122 -3.0547122 -0.047934066 -0.076556827 -0.028191817 -0.039053555 -3.0547122 0 5900 -3.0547122 -3.0547122 0.042139114 0.013599186 0.06743979 0.045378366 -3.0547122 0 6000 -3.0547122 -3.0547122 -0.0013405255 0.007087187 -0.0022464904 -0.0088622733 -3.0547122 0 6100 -3.0547122 -3.0547122 0.0029966031 0.0044154702 0.0023744796 0.0021998595 -3.0547122 0 6200 -3.0547122 -3.0547122 5.0984449e-05 8.7467861e-05 6.7821997e-05 -2.3365099e-06 -3.0547122 0 6300 -3.0547122 -3.0547122 2.5450981e-06 7.6405407e-06 2.0332846e-05 -2.0338092e-05 -3.0547122 0 6321 -3.0547122 -3.0547122 1.4941251e-05 -9.4241172e-07 1.6803382e-05 2.8962783e-05 -3.0547122 0 Loop time of 15.0533 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 = -3.05321430058 -3.05471222484 -3.05471222484 Force two-norm initial, final = 0.11268 4.851e-08 Force max component initial, final = 0.0868139 3.95872e-08 Final line search alpha, max atom move = 1 3.95872e-08 Iterations, force evaluations = 958 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.704 | 14.704 | 14.704 | 0.0 | 97.68 Neigh | 0.03729 | 0.03729 | 0.03729 | 0.0 | 0.25 Comm | 0.088786 | 0.088786 | 0.088786 | 0.0 | 0.59 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.01 Other | | 0.2223 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147278 ave 147278 max 147278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147278 Ave neighs/atom = 1269.64 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6321 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6321 -3.0547109 -3.0547109 0.0053425828 -0.0031715188 0.0060284598 0.013170808 -3.0547109 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: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 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 : 6321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6321 -3.0547109 -3.0547109 0.0053425828 -0.0031715188 0.0060284598 0.013170808 -3.0547109 0 6400 -3.0547109 -3.0547109 -3.2082704e-05 -0.00021813782 0.0001024815 1.940821e-05 -3.0547109 0 6500 -3.0547109 -3.0547109 0.0028873619 0.0032324898 0.0026319514 0.0027976444 -3.0547109 0 6600 -3.0547109 -3.0547109 0.00050600871 0.001101146 -0.00057636923 0.00099324936 -3.0547109 0 6676 -3.0547109 -3.0547109 1.1931534e-06 2.8180605e-06 2.9775992e-07 4.6363984e-07 -3.0547109 0 Loop time of 5.44211 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 = -3.05471089268 -3.05471090016 -3.05471090016 Force two-norm initial, final = 5.21952e-05 2.73069e-07 Force max component initial, final = 1.88024e-05 5.09726e-08 Final line search alpha, max atom move = 0.5 2.54863e-08 Iterations, force evaluations = 355 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3299 | 5.3299 | 5.3299 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031404 | 0.031404 | 0.031404 | 0.0 | 0.58 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.01 Other | | 0.08036 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6676 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6676 -3.0547114 -3.0547114 -0.0014620166 0.0015294798 -0.0010594742 -0.0048560553 -3.0547114 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: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 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 : 6676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6676 -3.0547114 -3.0547114 -0.0014620166 0.0015294798 -0.0010594742 -0.0048560553 -3.0547114 0 6700 -3.0547114 -3.0547114 -0.0025694696 0.0045357873 -0.004217045 -0.0080271511 -3.0547114 0 6800 -3.0547114 -3.0547114 -0.0013161857 -0.0023131302 -0.00208725 0.00045182312 -3.0547114 0 6900 -3.0547114 -3.0547114 0.00098662538 0.00081055301 0.00055528423 0.0015940389 -3.0547114 0 7000 -3.0547114 -3.0547114 4.8951031e-05 0.00013147783 0.00028786798 -0.00027249272 -3.0547114 0 7030 -3.0547114 -3.0547114 1.2091794e-05 5.0830908e-07 3.4120273e-05 1.6467993e-06 -3.0547114 0 Loop time of 5.56041 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 = -3.05471137449 -3.05471138201 -3.05471138201 Force two-norm initial, final = 4.84092e-05 5.01896e-08 Force max component initial, final = 1.74497e-05 4.67008e-08 Final line search alpha, max atom move = 0.5 2.33504e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4454 | 5.4454 | 5.4454 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03213 | 0.03213 | 0.03213 | 0.0 | 0.58 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.01 Other | | 0.08238 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7030 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7030 -3.0547109 -3.0547109 0.0016118676 -0.0013651597 0.0014710381 0.0047297246 -3.0547109 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: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 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 : 7030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7030 -3.0547109 -3.0547109 0.0016118676 -0.0013651597 0.0014710381 0.0047297246 -3.0547109 0 7100 -3.0547109 -3.0547109 6.0139111e-05 -2.3633717e-05 0.00010914932 9.4901733e-05 -3.0547109 0 7200 -3.0547109 -3.0547109 0.00029327867 3.7045791e-05 0.00096381971 -0.0001210295 -3.0547109 0 7292 -3.0547109 -3.0547109 -0.0002785864 -0.00035873795 -0.00034934118 -0.00012768006 -3.0547109 0 Loop time of 3.96409 on 1 procs for 262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05471091341 -3.05471091526 -3.05471091526 Force two-norm initial, final = 2.49532e-05 7.69613e-07 Force max component initial, final = 9.02333e-06 4.91009e-07 Final line search alpha, max atom move = 1 4.91009e-07 Iterations, force evaluations = 262 491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8845 | 3.8845 | 3.8845 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022204 | 0.022204 | 0.022204 | 0.0 | 0.56 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Other | | 0.05709 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7292 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7292 -3.0547109 -3.0547109 -0.00037650774 -0.00055017143 -0.00068020105 0.00010084926 -3.0547109 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: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 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 : 7292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7292 -3.0547109 -3.0547109 -0.00037650774 -0.00055017143 -0.00068020105 0.00010084926 -3.0547109 0 7300 -3.0547109 -3.0547109 0.0062223053 0.0040294172 0.0051651218 0.0094723771 -3.0547109 0 7400 -3.0547109 -3.0547109 0.0024745629 0.006282698 0.003543203 -0.0024022124 -3.0547109 0 7500 -3.0547109 -3.0547109 -0.00049413374 0.00025801336 -0.00030104294 -0.0014393716 -3.0547109 0 7600 -3.0547109 -3.0547109 -1.1406888e-06 -1.2481623e-06 -1.509202e-06 -6.64702e-07 -3.0547109 0 7700 -3.0547109 -3.0547109 2.3796408e-07 2.3102009e-07 9.3695206e-08 3.8917695e-07 -3.0547109 0 7758 -3.0547109 -3.0547109 -1.8750886e-07 -1.7961319e-07 -8.2519777e-08 -3.0039361e-07 -3.0547109 0 Loop time of 7.30502 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 = -3.05471089828 -3.05471090016 -3.05471090016 Force two-norm initial, final = 2.38971e-05 4.94031e-10 Force max component initial, final = 8.47827e-06 4.11152e-10 Final line search alpha, max atom move = 1 4.11152e-10 Iterations, force evaluations = 466 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.154 | 7.154 | 7.154 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042371 | 0.042371 | 0.042371 | 0.0 | 0.58 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.01 Other | | 0.108 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7758 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7758 -3.0547113 -3.0547113 -0.0017959707 0.00098278431 -0.0020989289 -0.0042717676 -3.0547113 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: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 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 : 7758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7758 -3.0547113 -3.0547113 -0.0017959707 0.00098278431 -0.0020989289 -0.0042717676 -3.0547113 0 7800 -3.0547113 -3.0547113 -0.0045994817 -0.0051856551 -0.0029323977 -0.0056803923 -3.0547113 0 7900 -3.0547113 -3.0547113 0.00075015981 0.00043690625 0.0023550172 -0.00054144405 -3.0547113 0 8000 -3.0547113 -3.0547113 7.2573159e-05 5.8776247e-05 0.00013367383 2.5269401e-05 -3.0547113 0 8100 -3.0547113 -3.0547113 9.5102084e-05 2.9600482e-05 0.00010579939 0.00014990638 -3.0547113 0 8113 -3.0547113 -3.0547113 5.7417212e-08 -1.0665283e-06 1.4817958e-06 -2.4301586e-07 -3.0547113 0 Loop time of 5.40053 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 = -3.05471133484 -3.0547113367 -3.0547113367 Force two-norm initial, final = 2.48644e-05 4.5395e-08 Force max component initial, final = 9.08753e-06 9.74623e-09 Final line search alpha, max atom move = 0.5 4.87312e-09 Iterations, force evaluations = 355 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2885 | 5.2885 | 5.2885 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031441 | 0.031441 | 0.031441 | 0.0 | 0.58 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.01 Other | | 0.0801 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8113 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8113 -3.0547111 -3.0547111 0.0011149616 -0.0006431184 0.0012776383 0.002710365 -3.0547111 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: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 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 : 8113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8113 -3.0547111 -3.0547111 0.0011149616 -0.0006431184 0.0012776383 0.002710365 -3.0547111 0 8200 -3.0547111 -3.0547111 0.00050133908 0.00084191468 -0.0013275033 0.0019896059 -3.0547111 0 8208 -3.0547111 -3.0547111 2.307876e-05 1.8332565e-05 4.8110154e-05 2.7935622e-06 -3.0547111 0 Loop time of 1.3709 on 1 procs for 95 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 = -3.05471106151 -3.05471106195 -3.05471106195 Force two-norm initial, final = 1.27126e-05 4.05137e-07 Force max component initial, final = 4.62514e-06 8.09499e-08 Final line search alpha, max atom move = 0.5 4.0475e-08 Iterations, force evaluations = 95 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.343 | 1.343 | 1.343 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078804 | 0.0078804 | 0.0078804 | 0.0 | 0.57 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Other | | 0.0199 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8208 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8208 -3.0547109 -3.0547109 0.00071379118 -0.00033032056 0.00088258232 0.0015891118 -3.0547109 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: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 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 : 8208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8208 -3.0547109 -3.0547109 0.00071379118 -0.00033032056 0.00088258232 0.0015891118 -3.0547109 0 8292 -3.0547109 -3.0547109 4.5249896e-06 -6.6624108e-05 0.00031091256 -0.00023071348 -3.0547109 0 Loop time of 1.19911 on 1 procs for 84 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05471089959 -3.05471090006 -3.05471090006 Force two-norm initial, final = 1.21269e-05 8.55866e-07 Force max component initial, final = 4.4275e-06 4.25549e-07 Final line search alpha, max atom move = 1 4.25549e-07 Iterations, force evaluations = 84 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1745 | 1.1745 | 1.1745 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069389 | 0.0069389 | 0.0069389 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Other | | 0.01764 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8292 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8292 -3.0547109 -3.0547109 0.0002709846 -0.00012184866 0.00070364449 0.00023115797 -3.0547109 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: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 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 : 8292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8292 -3.0547109 -3.0547109 0.0002709846 -0.00012184866 0.00070364449 0.00023115797 -3.0547109 0 8300 -3.0547109 -3.0547109 -0.015977294 -0.019744583 -0.011078216 -0.017109084 -3.0547109 0 8400 -3.0547109 -3.0547109 -6.8999414e-05 -0.00024309898 0.00027495618 -0.00023885544 -3.0547109 0 8500 -3.0547109 -3.0547109 6.3526951e-06 -1.6034392e-06 1.4773447e-05 5.888077e-06 -3.0547109 0 8600 -3.0547109 -3.0547109 -5.8884973e-08 -6.876691e-07 5.1371391e-07 -2.6997258e-09 -3.0547109 0 8652 -3.0547109 -3.0547109 1.2161475e-10 -3.7522353e-09 -1.5955151e-10 4.276631e-09 -3.0547109 0 Loop time of 5.64035 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 = -3.05471085056 -3.05471085126 -3.05471085126 Force two-norm initial, final = 1.18112e-05 1.13011e-11 Force max component initial, final = 4.24446e-06 5.85347e-12 Final line search alpha, max atom move = 0.5 2.92674e-12 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5238 | 5.5238 | 5.5238 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032544 | 0.032544 | 0.032544 | 0.0 | 0.58 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.00 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.01 Other | | 0.08355 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8652 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8652 -3.0547109 -3.0547109 -0.0001584498 0.00023870886 -4.9788552e-05 -0.00066426972 -3.0547109 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: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 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 : 8652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8652 -3.0547109 -3.0547109 -0.0001584498 0.00023870886 -4.9788552e-05 -0.00066426972 -3.0547109 0 8700 -3.0547109 -3.0547109 -0.0026527827 -0.0008875877 -0.00014990755 -0.0069208527 -3.0547109 0 8800 -3.0547109 -3.0547109 0.00012651875 -0.00070677867 -0.00095088406 0.002037219 -3.0547109 0 8856 -3.0547109 -3.0547109 6.6940816e-05 -1.7448765e-05 -2.4495487e-05 0.0002427667 -3.0547109 0 Loop time of 3.20413 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 = -3.0547109148 -3.05471091527 -3.05471091527 Force two-norm initial, final = 1.19859e-05 3.89064e-07 Force max component initial, final = 4.28133e-06 3.32277e-07 Final line search alpha, max atom move = 1 3.32277e-07 Iterations, force evaluations = 204 407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1372 | 3.1372 | 3.1372 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018697 | 0.018697 | 0.018697 | 0.0 | 0.58 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Other | | 0.048 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15573 ave 15573 max 15573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8856 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8856 -3.0547109 -3.0547109 0.00020040922 -0.00017443692 5.7066781e-05 0.00071859781 -3.0547109 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: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 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 : 8856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8856 -3.0547109 -3.0547109 0.00020040922 -0.00017443692 5.7066781e-05 0.00071859781 -3.0547109 0 8900 -3.0547109 -3.0547109 -0.00066757685 -0.00033848832 -0.00027452126 -0.001389721 -3.0547109 0 9000 -3.0547109 -3.0547109 -0.00026333897 -0.00013856215 -0.00013357275 -0.000517882 -3.0547109 0 9100 -3.0547109 -3.0547109 -0.00024398695 -0.00017326155 -0.00016015227 -0.00039854702 -3.0547109 0 9200 -3.0547109 -3.0547109 -0.0001349695 -7.5708515e-05 -8.4375596e-05 -0.0002448244 -3.0547109 0 9209 -3.0547109 -3.0547109 2.476722e-05 3.2929852e-05 3.3403096e-05 7.9687118e-06 -3.0547109 0 Loop time of 5.55821 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05471086903 -3.05471086915 -3.05471086915 Force two-norm initial, final = 6.07849e-06 8.48387e-08 Force max component initial, final = 2.16588e-06 4.57192e-08 Final line search alpha, max atom move = 0.5 2.28596e-08 Iterations, force evaluations = 353 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.444 | 5.444 | 5.444 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032043 | 0.032043 | 0.032043 | 0.0 | 0.58 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Other | | 0.08173 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9209 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9209 -3.0547109 -3.0547109 5.2114401e-05 -5.0657862e-05 4.4626189e-06 0.00020253845 -3.0547109 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: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 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 : 9209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9209 -3.0547109 -3.0547109 5.2114401e-05 -5.0657862e-05 4.4626189e-06 0.00020253845 -3.0547109 0 9300 -3.0547109 -3.0547109 0.00026027823 -5.6709716e-05 9.9052825e-05 0.00073849157 -3.0547109 0 9400 -3.0547109 -3.0547109 -0.00025942859 -0.00058012909 -0.00057923267 0.00038107599 -3.0547109 0 9500 -3.0547109 -3.0547109 -0.00028721017 -0.00026605681 -0.00024577146 -0.00034980223 -3.0547109 0 9511 -3.0547109 -3.0547109 -6.138405e-05 -0.00010187089 -8.2752339e-05 4.7107959e-07 -3.0547109 0 Loop time of 4.74474 on 1 procs for 302 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05471085114 -3.05471085126 -3.05471085126 Force two-norm initial, final = 5.97047e-06 1.90856e-07 Force max component initial, final = 2.12015e-06 1.39432e-07 Final line search alpha, max atom move = 1 1.39432e-07 Iterations, force evaluations = 302 603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6467 | 4.6467 | 4.6467 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027548 | 0.027548 | 0.027548 | 0.0 | 0.58 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.01 Other | | 0.07015 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9511 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9511 -3.0547109 -3.0547109 -0.00014013806 -0.00011207372 -0.00022217143 -8.6169012e-05 -3.0547109 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: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 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 : 9511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9511 -3.0547109 -3.0547109 -0.00014013806 -0.00011207372 -0.00022217143 -8.6169012e-05 -3.0547109 0 9552 -3.0547109 -3.0547109 -0.00025491147 0.0015636809 -0.00090904607 -0.0014193693 -3.0547109 0 Loop time of 0.643186 on 1 procs for 41 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05471086148 -3.05471086159 -3.05471086159 Force two-norm initial, final = 5.9893e-06 3.1618e-06 Force max component initial, final = 2.14198e-06 2.14023e-06 Final line search alpha, max atom move = 1 2.14023e-06 Iterations, force evaluations = 41 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62976 | 0.62976 | 0.62976 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037527 | 0.0037527 | 0.0037527 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.01 Other | | 0.009633 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9552 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9552 -3.0547109 -3.0547109 -0.00020199798 0.0015593935 -0.00082519865 -0.0013401888 -3.0547109 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: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 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 : 9552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9552 -3.0547109 -3.0547109 -0.00020199798 0.0015593935 -0.00082519865 -0.0013401888 -3.0547109 0 9600 -3.0547109 -3.0547109 -0.00014880051 9.7635345e-05 -0.00030562401 -0.00023841286 -3.0547109 0 9700 -3.0547109 -3.0547109 5.8254618e-07 -4.0498142e-06 1.0239597e-05 -4.4421443e-06 -3.0547109 0 9800 -3.0547109 -3.0547109 1.7069217e-08 1.3210355e-08 2.1582259e-08 1.6415038e-08 -3.0547109 0 9900 -3.0547109 -3.0547109 -1.5040905e-11 3.2404393e-11 -1.7648742e-10 9.8960312e-11 -3.0547109 0 9902 -3.0547109 -3.0547109 5.5186869e-10 3.2777034e-10 1.0012762e-09 3.2655952e-10 -3.0547109 0 Loop time of 5.50397 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05471085287 -3.0547108529 -3.0547108529 Force two-norm initial, final = 4.26245e-06 1.54421e-12 Force max component initial, final = 2.13436e-06 1.37046e-12 Final line search alpha, max atom move = 1 1.37046e-12 Iterations, force evaluations = 350 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3901 | 5.3901 | 5.3901 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031832 | 0.031832 | 0.031832 | 0.0 | 0.58 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.01 Other | | 0.08152 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9902 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9902 -3.0547109 -3.0547109 2.6411577e-05 1.4041259e-05 5.6256062e-05 8.9374108e-06 -3.0547109 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: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 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 : 9902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9902 -3.0547109 -3.0547109 2.6411577e-05 1.4041259e-05 5.6256062e-05 8.9374108e-06 -3.0547109 0 10000 -3.0547109 -3.0547109 -0.00010670065 -0.00023287451 0.00018992122 -0.00027714866 -3.0547109 0 10100 -3.0547109 -3.0547109 1.2409051e-05 3.0265018e-05 1.8539084e-05 -1.1576949e-05 -3.0547109 0 10200 -3.0547109 -3.0547109 8.9958054e-09 -2.6559382e-09 1.5496142e-08 1.4147212e-08 -3.0547109 0 10261 -3.0547109 -3.0547109 -1.9907893e-11 7.6525773e-10 -7.7315983e-10 -5.1821575e-11 -3.0547109 0 Loop time of 5.65788 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 = -3.05471085123 -3.05471085126 -3.05471085126 Force two-norm initial, final = 2.9876e-06 4.14475e-12 Force max component initial, final = 1.06503e-06 1.26793e-12 Final line search alpha, max atom move = 0.5 6.33967e-13 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5409 | 5.5409 | 5.5409 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03268 | 0.03268 | 0.03268 | 0.0 | 0.58 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.01 Other | | 0.08379 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147414 ave 147414 max 147414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147414 Ave neighs/atom = 1270.81 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:41 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.22619 4.22619 4.22619 Created orthogonal box = (0 0 0) to (5.176 2.98837 141.519) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.90133 5.97673 7.31997 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 = 18 ghost atom cutoff = 18 binsize = 9, bins = 1 1 16 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) = 5.061 | 5.061 | 5.061 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -3.0054492 -3.0054492 195.13269 -15.669565 -15.669565 616.73719 -3.0054492 0 100 -3.0510893 -3.0510893 -2.5857074 -5.0437295 -5.7331762 3.0197836 -3.0510893 0 200 -3.051515 -3.051515 -1.9806066 2.9543339 -0.53177886 -8.364375 -3.051515 0 300 -3.0515508 -3.0515508 0.60323654 0.45238922 1.0280186 0.32930175 -3.0515508 0 400 -3.0515662 -3.0515662 -0.54620296 -0.77228839 -0.68227805 -0.18404244 -3.0515662 0 500 -3.0515667 -3.0515667 0.0036326565 0.0088330797 -0.0025867299 0.0046516196 -3.0515667 0 600 -3.0515667 -3.0515667 -0.010600087 0.026007768 -0.017611474 -0.040196553 -3.0515667 0 700 -3.0521242 -3.0521242 -14.163409 -12.088654 -23.826653 -6.5749193 -3.0521242 0 800 -3.0587422 -3.0587422 -0.44672155 19.475837 -21.512616 0.69661441 -3.0587422 0 900 -3.0612168 -3.0612168 -3.6018994 -4.7628787 -4.8447735 -1.1980459 -3.0612168 0 1000 -3.0615824 -3.0615824 -2.1528211 -1.0772358 -6.4529523 1.0717249 -3.0615824 0 1100 -3.0621482 -3.0621482 -0.57173705 -3.3560571 -1.3103719 2.9512179 -3.0621482 0 1200 -3.0623372 -3.0623372 2.4511009 0.2100598 5.7322494 1.4109935 -3.0623372 0 1300 -3.062477 -3.062477 0.22845657 -0.20001173 0.56357309 0.32180835 -3.062477 0 1400 -3.0625271 -3.0625271 -3.200387 -3.4663401 -3.2084429 -2.9263781 -3.0625271 0 1500 -3.0625843 -3.0625843 0.12246075 -0.068856016 0.18507363 0.25116464 -3.0625843 0 1600 -3.0625894 -3.0625894 0.36652203 0.77550918 -0.19233642 0.51639334 -3.0625894 0 1700 -3.0625955 -3.0625955 0.1352946 0.189246 0.16443155 0.052206253 -3.0625955 0 1800 -3.0625979 -3.0625979 -0.056398117 -0.14019408 -0.00022458359 -0.028775691 -3.0625979 0 1900 -3.0626003 -3.0626003 0.0096034683 -0.079231159 0.18557581 -0.077534243 -3.0626003 0 2000 -3.0626008 -3.0626008 0.061402196 -0.10420517 -0.04663387 0.33504563 -3.0626008 0 2100 -3.0626012 -3.0626012 -0.0071388002 -0.053187479 0.090051977 -0.058280898 -3.0626012 0 2200 -3.0626014 -3.0626014 0.03684359 -0.033169976 0.0080422606 0.13565849 -3.0626014 0 2300 -3.0626014 -3.0626014 -0.078226802 -0.1459487 -0.13586581 0.047134097 -3.0626014 0 2400 -3.0626015 -3.0626015 -0.092678337 -0.068240204 -0.066976074 -0.14281873 -3.0626015 0 2500 -3.0626015 -3.0626015 0.061229271 0.10377683 -0.011730086 0.091641069 -3.0626015 0 2600 -3.0626016 -3.0626016 -0.014125392 -0.0068310299 -0.022651447 -0.012893699 -3.0626016 0 2700 -3.0626016 -3.0626016 -0.023346682 0.026631372 -0.058838235 -0.037833184 -3.0626016 0 2800 -3.0626016 -3.0626016 -0.0020808 -0.003124315 -0.00019723182 -0.0029208532 -3.0626016 0 2900 -3.0626016 -3.0626016 -0.001746001 -0.00013442469 -0.0039486126 -0.0011549658 -3.0626016 0 3000 -3.0626016 -3.0626016 0.00092926545 0.0025960876 -0.00065069296 0.00084240175 -3.0626016 0 3100 -3.0626016 -3.0626016 0.0014337888 0.00022357572 0.0022589055 0.0018188853 -3.0626016 0 3164 -3.0626016 -3.0626016 -2.0997319e-05 4.4015918e-06 -4.0983318e-05 -2.641023e-05 -3.0626016 0 Loop time of 50.3361 on 1 procs for 3164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.00544918107 -3.06260159554 -3.06260159554 Force two-norm initial, final = 0.911137 7.23462e-07 Force max component initial, final = 0.842624 1.36397e-07 Final line search alpha, max atom move = 0.5 6.81987e-08 Iterations, force evaluations = 3164 6295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.807 | 48.807 | 48.807 | 0.0 | 96.96 Neigh | 0.47797 | 0.47797 | 0.47797 | 0.0 | 0.95 Comm | 0.31416 | 0.31416 | 0.31416 | 0.0 | 0.62 Output | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.736 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147442 ave 147442 max 147442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147442 Ave neighs/atom = 1271.05 Neighbor list builds = 232 Dangerous builds = 137 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3164 -3.0050522 -3.0050522 194.44325 40.644289 -70.137421 612.82289 -3.0050522 0 3200 -3.0491212 -3.0491212 -32.167729 -39.407704 -51.2549 -5.8405837 -3.0491212 0 3300 -3.0504701 -3.0504701 -1.6651402 -2.7152472 0.10465582 -2.3848291 -3.0504701 0 3400 -3.0505544 -3.0505544 -0.72218999 -1.8688173 -1.6232809 1.3255282 -3.0505544 0 3500 -3.0505926 -3.0505926 -0.74077238 -1.6677517 -1.7748509 1.2202854 -3.0505926 0 3600 -3.0546317 -3.0546317 -16.890756 -36.034152 -33.482265 18.844147 -3.0546317 0 3700 -3.0579452 -3.0579452 -16.999714 -14.240586 -15.269945 -21.488611 -3.0579452 0 3800 -3.0591207 -3.0591207 -3.1641773 -4.3990755 -3.6593286 -1.4341278 -3.0591207 0 3900 -3.0594972 -3.0594972 -6.786009 -10.606579 -4.2532053 -5.4982425 -3.0594972 0 4000 -3.0597297 -3.0597297 -1.9149152 -2.1346074 -1.8624037 -1.7477346 -3.0597297 0 4100 -3.059838 -3.059838 0.071524362 0.24806483 -0.55688646 0.52339471 -3.059838 0 4200 -3.059869 -3.059869 -0.71292786 2.0349118 -1.4591158 -2.7145796 -3.059869 0 4300 -3.0598874 -3.0598874 0.47428214 0.042209266 0.048120523 1.3325166 -3.0598874 0 4400 -3.0598977 -3.0598977 -0.34390469 -0.6332349 -0.05585752 -0.34262166 -3.0598977 0 4500 -3.0599014 -3.0599014 -0.16908917 -0.018122666 0.16734948 -0.65649432 -3.0599014 0 4600 -3.0599018 -3.0599018 0.03892073 -0.067605572 -0.014366153 0.19873392 -3.0599018 0 4700 -3.059902 -3.059902 0.038195193 0.10733844 0.016531363 -0.0092842243 -3.059902 0 4800 -3.059902 -3.059902 -0.0083736514 -0.028188146 -0.0064898624 0.0095570545 -3.059902 0 4900 -3.0599021 -3.0599021 0.018912668 0.017208029 0.038359221 0.0011707534 -3.0599021 0 5000 -3.0599021 -3.0599021 -0.0014703047 0.009620564 -0.016596053 0.0025645745 -3.0599021 0 5100 -3.0599021 -3.0599021 0.0075245972 0.015984237 0.0043671259 0.0022224283 -3.0599021 0 5200 -3.0599021 -3.0599021 -0.004793818 -0.0095844458 -0.0023565164 -0.0024404919 -3.0599021 0 5300 -3.0599021 -3.0599021 0.00096674316 0.0037238138 -0.0018558837 0.0010322994 -3.0599021 0 5363 -3.0599021 -3.0599021 0.00013313812 6.9604928e-06 0.00026626117 0.0001261927 -3.0599021 0 Loop time of 34.6045 on 1 procs for 2199 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.00505220412 -3.05990209373 -3.05990209373 Force two-norm initial, final = 0.910806 4.79271e-07 Force max component initial, final = 0.837381 3.64788e-07 Final line search alpha, max atom move = 0.5 1.82394e-07 Iterations, force evaluations = 2199 4376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.613 | 33.613 | 33.613 | 0.0 | 97.14 Neigh | 0.27244 | 0.27244 | 0.27244 | 0.0 | 0.79 Comm | 0.21204 | 0.21204 | 0.21204 | 0.0 | 0.61 Output | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5062 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147474 ave 147474 max 147474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147474 Ave neighs/atom = 1271.33 Neighbor list builds = 134 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 : 5363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5363 -3.0599144 -3.0599144 0.10267293 0.8657735 -0.56992226 0.012167531 -3.0599144 0 5400 -3.0599145 -3.0599145 0.00024284655 -0.00034023229 -0.00055515558 0.0016239275 -3.0599145 0 5500 -3.0599145 -3.0599145 -0.00031792991 -0.00050599184 -0.0004063547 -4.1443188e-05 -3.0599145 0 5600 -3.0599145 -3.0599145 -2.6252108e-06 7.3262831e-06 1.2102275e-05 -2.730419e-05 -3.0599145 0 5608 -3.0599145 -3.0599145 -1.1512441e-05 -6.5925531e-06 -2.6553132e-06 -2.5289456e-05 -3.0599145 0 Loop time of 3.96016 on 1 procs for 245 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05991441453 -3.05991446859 -3.05991446859 Force two-norm initial, final = 0.0014197 4.03547e-08 Force max component initial, final = 0.00118366 3.45754e-08 Final line search alpha, max atom move = 0.5 1.72877e-08 Iterations, force evaluations = 245 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8813 | 3.8813 | 3.8813 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022099 | 0.022099 | 0.022099 | 0.0 | 0.56 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Other | | 0.05646 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147266 ave 147266 max 147266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147266 Ave neighs/atom = 1269.53 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 : 5608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5608 -3.0532135 -3.0532135 24.243115 -29.952446 39.141968 63.539822 -3.0532135 0 5700 -3.0547103 -3.0547103 -0.39629376 -0.43696691 -0.54941724 -0.20249713 -3.0547103 0 5800 -3.0547143 -3.0547143 -0.26113188 -0.17303895 -0.043840496 -0.56651619 -3.0547143 0 5900 -3.0547149 -3.0547149 -0.010602057 -0.0010428194 0.012858549 -0.043621902 -3.0547149 0 6000 -3.054715 -3.054715 0.030644027 0.04513274 0.030222492 0.016576849 -3.054715 0 6100 -3.054715 -3.054715 0.0021925845 -0.0015250059 -0.002789794 0.010892553 -3.054715 0 6200 -3.054715 -3.054715 -0.0031436039 -0.0031409798 -0.0047408233 -0.0015490086 -3.054715 0 6300 -3.054715 -3.054715 -0.00060191696 0.0012443625 -0.00040399989 -0.0026461135 -3.054715 0 6400 -3.054715 -3.054715 0.00034447102 0.001546595 -0.0014233174 0.00091013546 -3.054715 0 6456 -3.054715 -3.054715 0.00061363574 0.00041011201 0.00098165727 0.00044913794 -3.054715 0 Loop time of 13.2583 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05321348324 -3.05471498713 -3.05471498713 Force two-norm initial, final = 0.112782 1.76312e-06 Force max component initial, final = 0.0868706 1.34254e-06 Final line search alpha, max atom move = 1 1.34254e-06 Iterations, force evaluations = 848 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.959 | 12.959 | 12.959 | 0.0 | 97.75 Neigh | 0.024046 | 0.024046 | 0.024046 | 0.0 | 0.18 Comm | 0.077837 | 0.077837 | 0.077837 | 0.0 | 0.59 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.01 Other | | 0.196 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147002 ave 147002 max 147002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147002 Ave neighs/atom = 1267.26 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6456 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6456 -3.0547135 -3.0547135 0.0060550887 -0.003365835 0.0066507869 0.014880314 -3.0547135 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: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 6456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6456 -3.0547135 -3.0547135 0.0060550887 -0.003365835 0.0066507869 0.014880314 -3.0547135 0 6500 -3.0547136 -3.0547136 0.00038300594 0.002535776 0.0040564222 -0.0054431804 -3.0547136 0 6559 -3.0547136 -3.0547136 -5.5667315e-05 5.5763847e-06 -6.9164668e-05 -0.00010341366 -3.0547136 0 Loop time of 1.59449 on 1 procs for 103 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.054713548 -3.05471355551 -3.05471355551 Force two-norm initial, final = 5.32492e-05 2.3189e-07 Force max component initial, final = 2.03669e-05 1.41544e-07 Final line search alpha, max atom move = 1 1.41544e-07 Iterations, force evaluations = 103 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5617 | 1.5617 | 1.5617 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091746 | 0.0091746 | 0.0091746 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Other | | 0.02349 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6559 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6559 -3.0547139 -3.0547139 -0.0014052687 0.00092531245 -0.0014701708 -0.0036709479 -3.0547139 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: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 6559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6559 -3.0547139 -3.0547139 -0.0014052687 0.00092531245 -0.0014701708 -0.0036709479 -3.0547139 0 6600 -3.0547139 -3.0547139 0.0004871652 0.0047694346 0.0045129332 -0.0078208722 -3.0547139 0 6700 -3.0547139 -3.0547139 -0.0020397346 -0.0021220958 -0.0023399526 -0.0016571553 -3.0547139 0 6800 -3.0547139 -3.0547139 3.2060849e-06 -3.1998648e-05 -2.8779783e-05 7.0396687e-05 -3.0547139 0 6900 -3.0547139 -3.0547139 1.9772643e-05 2.3474832e-05 2.5405443e-05 1.0437655e-05 -3.0547139 0 6912 -3.0547139 -3.0547139 -1.7128406e-06 -6.5682428e-06 -4.5611794e-06 5.9909003e-06 -3.0547139 0 Loop time of 5.52866 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05471392292 -3.05471393035 -3.05471393035 Force two-norm initial, final = 4.81411e-05 1.76753e-08 Force max component initial, final = 1.74165e-05 8.99007e-09 Final line search alpha, max atom move = 0.5 4.49503e-09 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4146 | 5.4146 | 5.4146 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031852 | 0.031852 | 0.031852 | 0.0 | 0.58 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.00 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.01 Other | | 0.08172 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6912 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6912 -3.0547135 -3.0547135 0.0015410765 -0.0010684157 0.0016025631 0.0040890821 -3.0547135 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: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 6912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6912 -3.0547135 -3.0547135 0.0015410765 -0.0010684157 0.0016025631 0.0040890821 -3.0547135 0 7000 -3.0547135 -3.0547135 3.8094813e-05 4.773019e-05 0.00011511242 -4.8558172e-05 -3.0547135 0 7019 -3.0547135 -3.0547135 2.7314362e-05 3.8733331e-06 3.7073833e-05 4.0995921e-05 -3.0547135 0 Loop time of 1.63094 on 1 procs for 107 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 = -3.05471351526 -3.05471351711 -3.05471351711 Force two-norm initial, final = 2.47253e-05 1.50671e-07 Force max component initial, final = 9.01581e-06 5.61118e-08 Final line search alpha, max atom move = 0.5 2.80559e-08 Iterations, force evaluations = 107 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5975 | 1.5975 | 1.5975 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093372 | 0.0093372 | 0.0093372 | 0.0 | 0.57 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Other | | 0.02397 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7019 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7019 -3.0547136 -3.0547136 -0.00012769404 0.00011592221 -0.00012331827 -0.00037568606 -3.0547136 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: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 7019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7019 -3.0547136 -3.0547136 -0.00012769404 0.00011592221 -0.00012331827 -0.00037568606 -3.0547136 0 7100 -3.0547136 -3.0547136 -0.00093011886 -0.00047650109 -0.00059737076 -0.0017164847 -3.0547136 0 7200 -3.0547136 -3.0547136 -0.0002348136 -0.00015094907 -0.00026552944 -0.00028796229 -3.0547136 0 7300 -3.0547136 -3.0547136 -2.4661128e-06 -4.0330345e-06 -3.2666598e-06 -9.8644002e-08 -3.0547136 0 7372 -3.0547136 -3.0547136 5.4129555e-08 8.1665826e-07 -3.0447943e-07 -3.4979016e-07 -3.0547136 0 Loop time of 5.53097 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05471355367 -3.05471355551 -3.05471355551 Force two-norm initial, final = 2.38942e-05 1.54757e-09 Force max component initial, final = 8.52634e-06 1.11777e-09 Final line search alpha, max atom move = 0.5 5.58887e-10 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4171 | 5.4171 | 5.4171 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031785 | 0.031785 | 0.031785 | 0.0 | 0.57 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.01 Other | | 0.08169 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7372 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7372 -3.0547135 -3.0547135 0.00029452148 -0.00020567326 0.00030650318 0.00078273453 -3.0547135 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: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 7372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7372 -3.0547135 -3.0547135 0.00029452148 -0.00020567326 0.00030650318 0.00078273453 -3.0547135 0 7400 -3.0547135 -3.0547135 1.6748037e-05 -0.00037297888 -0.00018275087 0.00060597386 -3.0547135 0 7500 -3.0547135 -3.0547135 0.0001160199 0.00028604318 0.00029137259 -0.00022935608 -3.0547135 0 7600 -3.0547135 -3.0547135 -1.0324656e-06 -1.2614487e-06 -1.1833272e-06 -6.52621e-07 -3.0547135 0 7700 -3.0547135 -3.0547135 7.5051293e-07 7.1384748e-07 6.5517891e-07 8.8251239e-07 -3.0547135 0 7800 -3.0547135 -3.0547135 -5.4148717e-11 1.288277e-11 3.8888209e-10 -5.6421102e-10 -3.0547135 0 7858 -3.0547135 -3.0547135 3.7399847e-10 7.290217e-10 2.2168859e-10 1.7128513e-10 -3.0547135 0 Loop time of 7.60281 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 = -3.0547134794 -3.05471347986 -3.05471347986 Force two-norm initial, final = 1.20076e-05 1.17372e-12 Force max component initial, final = 4.34169e-06 9.97825e-13 Final line search alpha, max atom move = 1 9.97825e-13 Iterations, force evaluations = 486 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.446 | 7.446 | 7.446 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043875 | 0.043875 | 0.043875 | 0.0 | 0.58 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.01 Other | | 0.1123 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7858 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7858 -3.0547135 -3.0547135 -0.00012997536 8.6974889e-05 -0.00013505789 -0.00034184306 -3.0547135 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: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 7858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7858 -3.0547135 -3.0547135 -0.00012997536 8.6974889e-05 -0.00013505789 -0.00034184306 -3.0547135 0 7900 -3.0547135 -3.0547135 0.0047663522 0.0033816141 0.005504689 0.0054127534 -3.0547135 0 8000 -3.0547135 -3.0547135 0.00015819007 0.00054796124 0.001709312 -0.001782703 -3.0547135 0 8100 -3.0547135 -3.0547135 -1.5070536e-05 -1.7528933e-05 -1.0813638e-05 -1.6869037e-05 -3.0547135 0 8200 -3.0547135 -3.0547135 -8.0872333e-08 -1.6566294e-06 -1.6706832e-07 1.5810807e-06 -3.0547135 0 8213 -3.0547135 -3.0547135 6.9567562e-10 7.2337037e-09 -3.7904919e-09 -1.356185e-09 -3.0547135 0 Loop time of 5.57087 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 = -3.05471351665 -3.05471351712 -3.05471351712 Force two-norm initial, final = 1.1957e-05 4.82812e-10 Force max component initial, final = 4.27881e-06 1.10297e-10 Final line search alpha, max atom move = 0.5 5.51487e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4564 | 5.4564 | 5.4564 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031965 | 0.031965 | 0.031965 | 0.0 | 0.57 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Other | | 0.08203 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8213 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8213 -3.0547135 -3.0547135 0.00011923299 -8.1099038e-05 0.00012418248 0.00031461553 -3.0547135 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: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 8213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8213 -3.0547135 -3.0547135 0.00011923299 -8.1099038e-05 0.00012418248 0.00031461553 -3.0547135 0 8300 -3.0547135 -3.0547135 0.00018066587 -0.00042623475 9.7125896e-05 0.00087110648 -3.0547135 0 8400 -3.0547135 -3.0547135 -1.5273767e-05 3.782792e-06 -1.4608186e-05 -3.4995908e-05 -3.0547135 0 8500 -3.0547135 -3.0547135 2.9142293e-07 1.9777839e-07 2.1286233e-07 4.6362806e-07 -3.0547135 0 8600 -3.0547135 -3.0547135 6.2855303e-11 7.117891e-10 3.1842262e-10 -8.4164581e-10 -3.0547135 0 8700 -3.0547135 -3.0547135 1.1577504e-10 1.284212e-10 5.2025817e-11 1.6687811e-10 -3.0547135 0 8705 -3.0547135 -3.0547135 2.633933e-11 5.0106996e-11 -5.411194e-12 3.4322189e-11 -3.0547135 0 Loop time of 7.68426 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.05471348426 -3.05471348437 -3.05471348437 Force two-norm initial, final = 5.99268e-06 1.20667e-13 Force max component initial, final = 2.15887e-06 6.85823e-14 Final line search alpha, max atom move = 0.5 3.42912e-14 Iterations, force evaluations = 492 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5263 | 7.5263 | 7.5263 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044108 | 0.044108 | 0.044108 | 0.0 | 0.57 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.01 Other | | 0.1132 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8705 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8705 -3.0547135 -3.0547135 1.3121676e-05 -7.7403908e-06 1.3720071e-05 3.3385349e-05 -3.0547135 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: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 8705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8705 -3.0547135 -3.0547135 1.3121676e-05 -7.7403908e-06 1.3720071e-05 3.3385349e-05 -3.0547135 0 8795 -3.0547135 -3.0547135 1.3764324e-06 1.4276878e-06 2.2708153e-06 4.3079398e-07 -3.0547135 0 Loop time of 1.41018 on 1 procs for 90 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.05471347974 -3.05471347986 -3.05471347986 Force two-norm initial, final = 5.97284e-06 5.32285e-09 Force max component initial, final = 2.12084e-06 3.1081e-09 Final line search alpha, max atom move = 0.5 1.55405e-09 Iterations, force evaluations = 90 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3811 | 1.3811 | 1.3811 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081489 | 0.0081489 | 0.0081489 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Other | | 0.02084 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8795 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8795 -3.0547135 -3.0547135 -9.16123e-05 6.7052817e-05 -9.4474922e-05 -0.0002474148 -3.0547135 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: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 8795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8795 -3.0547135 -3.0547135 -9.16123e-05 6.7052817e-05 -9.4474922e-05 -0.0002474148 -3.0547135 0 8800 -3.0547135 -3.0547135 0.0041089096 0.0022644359 0.0016200638 0.008442229 -3.0547135 0 8900 -3.0547135 -3.0547135 0.00020060021 0.00037119998 0.00019985351 3.0747144e-05 -3.0547135 0 9000 -3.0547135 -3.0547135 -1.9003487e-06 4.7570251e-06 -1.0073433e-06 -9.4507278e-06 -3.0547135 0 9100 -3.0547135 -3.0547135 -2.1592338e-06 -1.3687187e-06 -2.2261821e-06 -2.8828006e-06 -3.0547135 0 9121 -3.0547135 -3.0547135 2.0248806e-07 1.4444017e-07 -1.97691e-08 4.8279311e-07 -3.0547135 0 Loop time of 5.10826 on 1 procs for 326 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05471350346 -3.05471350357 -3.05471350357 Force two-norm initial, final = 5.98507e-06 7.852e-10 Force max component initial, final = 2.1514e-06 6.60807e-10 Final line search alpha, max atom move = 1 6.60807e-10 Iterations, force evaluations = 326 651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0029 | 5.0029 | 5.0029 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029427 | 0.029427 | 0.029427 | 0.0 | 0.58 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Other | | 0.0755 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9121 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9121 -3.0547135 -3.0547135 6.0258011e-05 -4.2072974e-05 6.2517475e-05 0.00016032953 -3.0547135 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: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 9121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9121 -3.0547135 -3.0547135 6.0258011e-05 -4.2072974e-05 6.2517475e-05 0.00016032953 -3.0547135 0 9200 -3.0547135 -3.0547135 0.00024709048 0.00024850143 0.00013131823 0.00036145179 -3.0547135 0 9224 -3.0547135 -3.0547135 -9.3801403e-05 -5.2833395e-05 -7.4472405e-06 -0.00022112357 -3.0547135 0 Loop time of 1.613 on 1 procs for 103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05471348816 -3.05471348819 -3.05471348819 Force two-norm initial, final = 2.99673e-06 4.03672e-07 Force max component initial, final = 1.08053e-06 3.02656e-07 Final line search alpha, max atom move = 1 3.02656e-07 Iterations, force evaluations = 103 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.58 | 1.58 | 1.58 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092297 | 0.0092297 | 0.0092297 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Other | | 0.02368 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9224 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9224 -3.0547135 -3.0547135 -6.0267242e-05 -7.671429e-05 2.7480975e-05 -0.00013156841 -3.0547135 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: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 9224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9224 -3.0547135 -3.0547135 -6.0267242e-05 -7.671429e-05 2.7480975e-05 -0.00013156841 -3.0547135 0 9300 -3.0547135 -3.0547135 0.0010765201 0.0009924471 0.0017290036 0.00050810971 -3.0547135 0 9400 -3.0547135 -3.0547135 5.0765028e-06 1.1948684e-05 4.8676806e-06 -1.5868566e-06 -3.0547135 0 9500 -3.0547135 -3.0547135 1.4566656e-08 2.2278621e-07 -3.8210858e-08 -1.4087539e-07 -3.0547135 0 9530 -3.0547135 -3.0547135 6.7875669e-09 -1.0854625e-08 2.7205973e-10 3.0945266e-08 -3.0547135 0 Loop time of 4.79481 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 = -3.05471347983 -3.05471347986 -3.05471347986 Force two-norm initial, final = 3.01008e-06 5.07422e-11 Force max component initial, final = 1.07295e-06 4.23553e-11 Final line search alpha, max atom move = 1 4.23553e-11 Iterations, force evaluations = 306 611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6961 | 4.6961 | 4.6961 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027548 | 0.027548 | 0.027548 | 0.0 | 0.57 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Other | | 0.07074 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9530 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.08 | 4.08 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9530 -3.0547135 -3.0547135 7.0070342e-06 -5.5453871e-06 7.3044749e-06 1.9262015e-05 -3.0547135 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: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 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 : 9530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.205 | 5.205 | 5.205 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9530 -3.0547135 -3.0547135 7.0070342e-06 -5.5453871e-06 7.3044749e-06 1.9262015e-05 -3.0547135 0 9588 -3.0547135 -3.0547135 -5.969935e-05 -8.7909635e-05 -5.6738456e-05 -3.4449959e-05 -3.0547135 0 Loop time of 0.907971 on 1 procs for 58 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.05471347856 -3.05471347859 -3.05471347859 Force two-norm initial, final = 2.98646e-06 2.00744e-07 Force max component initial, final = 1.06156e-06 1.20323e-07 Final line search alpha, max atom move = 1 1.20323e-07 Iterations, force evaluations = 58 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88926 | 0.88926 | 0.88926 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052209 | 0.0052209 | 0.0052209 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Other | | 0.01343 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15559 ave 15559 max 15559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147410 ave 147410 max 147410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147410 Ave neighs/atom = 1270.78 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:31 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 ***********************************************************